Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_chlorobenzene.com Output=isavuconazole_2113413_CAM_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74718.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= 74720. 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 26-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 1.64964 5.30323 7.27713 F -1.14378 7.91625 3.73301 F 3.81191 9.71174 3.87189 O 3.12937 5.68971 4.87944 H 3.40071 5.42381 3.97165 N 5.37921 7.35657 0.99018 N 4.57532 5.95853 2.55912 N 5.01958 7.10406 3.13193 N 1.99432 7.54844 8.46661 N -0.36547 9.34633 15.47033 C 4.81128 6.16361 1.27712 C 5.48753 7.92178 2.17525 C 4.91712 7.28126 4.56985 C 3.50467 7.00816 5.04969 C 2.36419 8.05375 4.89782 C 1.02393 7.53649 4.51826 C 0.0679 8.37287 4.08044 C 0.2651 9.80658 4.21334 C 1.54222 10.21293 4.18683 C 2.58253 9.4098 4.35772 C 2.99298 7.6368 6.27959 C 2.24278 6.94234 7.34599 C 1.02186 5.50164 8.86237 C 1.29988 6.74787 9.34512 C 0.93493 7.28863 10.66718 C 0.27725 6.50867 11.62374 C -0.05969 7.03355 12.8588 C 0.25919 8.36011 13.16286 C 0.91732 9.14768 12.21513 C 1.24999 8.6138 10.98172 C -0.08731 8.90775 14.44263 H 4.56409 5.42485 0.52799 H 5.88075 8.90571 2.38512 H 0.82142 6.47796 4.61025 H -0.57855 10.42178 4.52069 H 3.58786 8.44533 6.69254 H 0.49216 4.69469 9.34669 H 0.02533 5.47607 11.4074 H -0.56914 6.4214 13.59466 H 1.16442 10.17683 12.45133 H 1.75984 9.2175 10.24108 H 5.24384 8.28922 4.80903 H 5.57652 6.55992 5.06148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7445 estimate D2E/DX2 ! ! R2 R(1,23) 1.7165 estimate D2E/DX2 ! ! R3 R(2,17) 1.3407 estimate D2E/DX2 ! ! R4 R(3,20) 1.3559 estimate D2E/DX2 ! ! R5 R(4,5) 0.9841 estimate D2E/DX2 ! ! R6 R(4,14) 1.3814 estimate D2E/DX2 ! ! R7 R(6,11) 1.352 estimate D2E/DX2 ! ! R8 R(6,12) 1.3174 estimate D2E/DX2 ! ! R9 R(7,8) 1.3556 estimate D2E/DX2 ! ! R10 R(7,11) 1.3196 estimate D2E/DX2 ! ! R11 R(8,12) 1.3427 estimate D2E/DX2 ! ! R12 R(8,13) 1.4524 estimate D2E/DX2 ! ! R13 R(9,22) 1.298 estimate D2E/DX2 ! ! R14 R(9,24) 1.3766 estimate D2E/DX2 ! ! R15 R(10,31) 1.1515 estimate D2E/DX2 ! ! R16 R(11,32) 1.0808 estimate D2E/DX2 ! ! R17 R(12,33) 1.0802 estimate D2E/DX2 ! ! R18 R(13,14) 1.5165 estimate D2E/DX2 ! ! R19 R(13,42) 1.0862 estimate D2E/DX2 ! ! R20 R(13,43) 1.094 estimate D2E/DX2 ! ! R21 R(14,15) 1.5547 estimate D2E/DX2 ! ! R22 R(14,21) 1.473 estimate D2E/DX2 ! ! R23 R(15,16) 1.4859 estimate D2E/DX2 ! ! R24 R(15,20) 1.4759 estimate D2E/DX2 ! ! R25 R(15,21) 1.5743 estimate D2E/DX2 ! ! R26 R(16,17) 1.3436 estimate D2E/DX2 ! ! R27 R(16,34) 1.0817 estimate D2E/DX2 ! ! R28 R(17,18) 1.4533 estimate D2E/DX2 ! ! R29 R(18,19) 1.3405 estimate D2E/DX2 ! ! R30 R(18,35) 1.0884 estimate D2E/DX2 ! ! R31 R(19,20) 1.3253 estimate D2E/DX2 ! ! R32 R(21,22) 1.4773 estimate D2E/DX2 ! ! R33 R(21,36) 1.0854 estimate D2E/DX2 ! ! R34 R(23,24) 1.3651 estimate D2E/DX2 ! ! R35 R(23,37) 1.08 estimate D2E/DX2 ! ! R36 R(24,25) 1.4743 estimate D2E/DX2 ! ! R37 R(25,26) 1.3985 estimate D2E/DX2 ! ! R38 R(25,30) 1.398 estimate D2E/DX2 ! ! R39 R(26,27) 1.3836 estimate D2E/DX2 ! ! R40 R(26,38) 1.0847 estimate D2E/DX2 ! ! R41 R(27,28) 1.3978 estimate D2E/DX2 ! ! R42 R(27,39) 1.0843 estimate D2E/DX2 ! ! R43 R(28,29) 1.397 estimate D2E/DX2 ! ! R44 R(28,31) 1.4345 estimate D2E/DX2 ! ! R45 R(29,30) 1.3846 estimate D2E/DX2 ! ! R46 R(29,40) 1.0844 estimate D2E/DX2 ! ! R47 R(30,41) 1.083 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8132 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.2581 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.8371 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.7434 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.1336 estimate D2E/DX2 ! ! A6 A(7,8,13) 119.8876 estimate D2E/DX2 ! ! A7 A(12,8,13) 130.9709 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.084 estimate D2E/DX2 ! ! A9 A(6,11,7) 114.7351 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.5107 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.7542 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5476 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.5488 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.9 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.9153 estimate D2E/DX2 ! ! A16 A(8,13,42) 108.0579 estimate D2E/DX2 ! ! A17 A(8,13,43) 108.7803 estimate D2E/DX2 ! ! A18 A(14,13,42) 112.1831 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.4846 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.3658 estimate D2E/DX2 ! ! A21 A(4,14,13) 112.7011 estimate D2E/DX2 ! ! A22 A(4,14,15) 115.5035 estimate D2E/DX2 ! ! A23 A(4,14,21) 114.5744 estimate D2E/DX2 ! ! A24 A(13,14,15) 122.088 estimate D2E/DX2 ! ! A25 A(13,14,21) 120.7231 estimate D2E/DX2 ! ! A26 A(14,15,16) 116.9054 estimate D2E/DX2 ! ! A27 A(14,15,20) 123.0352 estimate D2E/DX2 ! ! A28 A(16,15,20) 111.0881 estimate D2E/DX2 ! ! A29 A(16,15,21) 119.489 estimate D2E/DX2 ! ! A30 A(20,15,21) 120.3603 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5541 estimate D2E/DX2 ! ! A32 A(15,16,34) 119.1968 estimate D2E/DX2 ! ! A33 A(17,16,34) 120.2446 estimate D2E/DX2 ! ! A34 A(2,17,16) 121.0323 estimate D2E/DX2 ! ! A35 A(2,17,18) 118.8384 estimate D2E/DX2 ! ! A36 A(16,17,18) 119.1932 estimate D2E/DX2 ! ! A37 A(17,18,19) 115.2472 estimate D2E/DX2 ! ! A38 A(17,18,35) 118.571 estimate D2E/DX2 ! ! A39 A(19,18,35) 124.94 estimate D2E/DX2 ! ! A40 A(18,19,20) 124.1668 estimate D2E/DX2 ! ! A41 A(3,20,15) 118.0246 estimate D2E/DX2 ! ! A42 A(3,20,19) 122.042 estimate D2E/DX2 ! ! A43 A(15,20,19) 119.1991 estimate D2E/DX2 ! ! A44 A(14,21,22) 125.3478 estimate D2E/DX2 ! ! A45 A(14,21,36) 116.4355 estimate D2E/DX2 ! ! A46 A(15,21,22) 123.7285 estimate D2E/DX2 ! ! A47 A(15,21,36) 110.8267 estimate D2E/DX2 ! ! A48 A(22,21,36) 110.7234 estimate D2E/DX2 ! ! A49 A(1,22,9) 114.0625 estimate D2E/DX2 ! ! A50 A(1,22,21) 125.8647 estimate D2E/DX2 ! ! A51 A(9,22,21) 120.0605 estimate D2E/DX2 ! ! A52 A(1,23,24) 110.9551 estimate D2E/DX2 ! ! A53 A(1,23,37) 120.4757 estimate D2E/DX2 ! ! A54 A(24,23,37) 128.5685 estimate D2E/DX2 ! ! A55 A(9,24,23) 114.0786 estimate D2E/DX2 ! ! A56 A(9,24,25) 118.9381 estimate D2E/DX2 ! ! A57 A(23,24,25) 126.9832 estimate D2E/DX2 ! ! A58 A(24,25,26) 121.6825 estimate D2E/DX2 ! ! A59 A(24,25,30) 119.5826 estimate D2E/DX2 ! ! A60 A(26,25,30) 118.7349 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.8963 estimate D2E/DX2 ! ! A62 A(25,26,38) 120.247 estimate D2E/DX2 ! ! A63 A(27,26,38) 118.8565 estimate D2E/DX2 ! ! A64 A(26,27,28) 119.9096 estimate D2E/DX2 ! ! A65 A(26,27,39) 120.3986 estimate D2E/DX2 ! ! A66 A(28,27,39) 119.6917 estimate D2E/DX2 ! ! A67 A(27,28,29) 119.6649 estimate D2E/DX2 ! ! A68 A(27,28,31) 120.0838 estimate D2E/DX2 ! ! A69 A(29,28,31) 120.2513 estimate D2E/DX2 ! ! A70 A(28,29,30) 120.0101 estimate D2E/DX2 ! ! A71 A(28,29,40) 119.644 estimate D2E/DX2 ! ! A72 A(30,29,40) 120.3459 estimate D2E/DX2 ! ! A73 A(25,30,29) 120.7841 estimate D2E/DX2 ! ! A74 A(25,30,41) 118.7261 estimate D2E/DX2 ! ! A75 A(29,30,41) 120.4898 estimate D2E/DX2 ! ! A76 L(10,31,28,39,-1) 179.9492 estimate D2E/DX2 ! ! A77 L(10,31,28,39,-2) 180.0271 estimate D2E/DX2 ! ! D1 D(23,1,22,9) 0.7544 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 179.4689 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.6984 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.5864 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -45.7703 estimate D2E/DX2 ! ! D6 D(5,4,14,15) 101.1132 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 171.0758 estimate D2E/DX2 ! ! D8 D(12,6,11,7) -0.5068 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.5229 estimate D2E/DX2 ! ! D10 D(11,6,12,8) 0.5718 estimate D2E/DX2 ! ! D11 D(11,6,12,33) -178.7503 estimate D2E/DX2 ! ! D12 D(11,7,8,12) 0.1419 estimate D2E/DX2 ! ! D13 D(11,7,8,13) 179.2247 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.2319 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.7972 estimate D2E/DX2 ! ! D16 D(7,8,12,6) -0.4735 estimate D2E/DX2 ! ! D17 D(7,8,12,33) 178.8779 estimate D2E/DX2 ! ! D18 D(13,8,12,6) -179.4203 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -0.0689 estimate D2E/DX2 ! ! D20 D(7,8,13,14) -51.7323 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -175.0817 estimate D2E/DX2 ! ! D22 D(7,8,13,43) 66.2814 estimate D2E/DX2 ! ! D23 D(12,8,13,14) 127.1201 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 3.7707 estimate D2E/DX2 ! ! D25 D(12,8,13,43) -114.8662 estimate D2E/DX2 ! ! D26 D(24,9,22,1) -0.5902 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -179.3865 estimate D2E/DX2 ! ! D28 D(22,9,24,23) 0.0315 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.8632 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.5213 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -78.886 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -153.8535 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -173.5349 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 42.0578 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -32.9097 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -53.277 estimate D2E/DX2 ! ! D37 D(43,13,14,15) 162.3157 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 87.3482 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.1639 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -147.3839 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 140.3307 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -3.8893 estimate D2E/DX2 ! ! D43 D(4,14,21,22) 5.5566 estimate D2E/DX2 ! ! D44 D(4,14,21,36) 152.3952 estimate D2E/DX2 ! ! D45 D(13,14,21,22) -134.3876 estimate D2E/DX2 ! ! D46 D(13,14,21,36) 12.451 estimate D2E/DX2 ! ! D47 D(14,15,16,17) -165.1936 estimate D2E/DX2 ! ! D48 D(14,15,16,34) 15.5726 estimate D2E/DX2 ! ! D49 D(20,15,16,17) -16.8845 estimate D2E/DX2 ! ! D50 D(20,15,16,34) 163.8817 estimate D2E/DX2 ! ! D51 D(21,15,16,17) 130.3001 estimate D2E/DX2 ! ! D52 D(21,15,16,34) -48.9337 estimate D2E/DX2 ! ! D53 D(14,15,20,3) 5.6136 estimate D2E/DX2 ! ! D54 D(14,15,20,19) 176.0012 estimate D2E/DX2 ! ! D55 D(16,15,20,3) -140.4128 estimate D2E/DX2 ! ! D56 D(16,15,20,19) 29.9748 estimate D2E/DX2 ! ! D57 D(21,15,20,3) 72.728 estimate D2E/DX2 ! ! D58 D(21,15,20,19) -116.8844 estimate D2E/DX2 ! ! D59 D(16,15,21,22) -10.9994 estimate D2E/DX2 ! ! D60 D(16,15,21,36) -146.1679 estimate D2E/DX2 ! ! D61 D(20,15,21,22) 133.1269 estimate D2E/DX2 ! ! D62 D(20,15,21,36) -2.0417 estimate D2E/DX2 ! ! D63 D(15,16,17,2) 179.8709 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -11.3294 estimate D2E/DX2 ! ! D65 D(34,16,17,2) -0.9033 estimate D2E/DX2 ! ! D66 D(34,16,17,18) 167.8964 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -161.9869 estimate D2E/DX2 ! ! D68 D(2,17,18,35) 30.1072 estimate D2E/DX2 ! ! D69 D(16,17,18,19) 28.966 estimate D2E/DX2 ! ! D70 D(16,17,18,35) -138.9398 estimate D2E/DX2 ! ! D71 D(17,18,19,20) -16.0885 estimate D2E/DX2 ! ! D72 D(35,18,19,20) 150.9402 estimate D2E/DX2 ! ! D73 D(18,19,20,3) 155.9451 estimate D2E/DX2 ! ! D74 D(18,19,20,15) -14.0407 estimate D2E/DX2 ! ! D75 D(14,21,22,1) -7.8626 estimate D2E/DX2 ! ! D76 D(14,21,22,9) 170.7811 estimate D2E/DX2 ! ! D77 D(15,21,22,1) 68.5097 estimate D2E/DX2 ! ! D78 D(15,21,22,9) -112.8466 estimate D2E/DX2 ! ! D79 D(36,21,22,1) -156.2828 estimate D2E/DX2 ! ! D80 D(36,21,22,9) 22.3609 estimate D2E/DX2 ! ! D81 D(1,23,24,9) 0.5381 estimate D2E/DX2 ! ! D82 D(1,23,24,25) -179.5773 estimate D2E/DX2 ! ! D83 D(37,23,24,9) -179.7758 estimate D2E/DX2 ! ! D84 D(37,23,24,25) 0.1088 estimate D2E/DX2 ! ! D85 D(9,24,25,26) -177.392 estimate D2E/DX2 ! ! D86 D(9,24,25,30) 2.6178 estimate D2E/DX2 ! ! D87 D(23,24,25,26) 2.7285 estimate D2E/DX2 ! ! D88 D(23,24,25,30) -177.2617 estimate D2E/DX2 ! ! D89 D(24,25,26,27) -179.8881 estimate D2E/DX2 ! ! D90 D(24,25,26,38) 0.3049 estimate D2E/DX2 ! ! D91 D(30,25,26,27) 0.1022 estimate D2E/DX2 ! ! D92 D(30,25,26,38) -179.7049 estimate D2E/DX2 ! ! D93 D(24,25,30,29) 179.9125 estimate D2E/DX2 ! ! D94 D(24,25,30,41) -0.0467 estimate D2E/DX2 ! ! D95 D(26,25,30,29) -0.0779 estimate D2E/DX2 ! ! D96 D(26,25,30,41) 179.9628 estimate D2E/DX2 ! ! D97 D(25,26,27,28) -0.0622 estimate D2E/DX2 ! ! D98 D(25,26,27,39) -179.9704 estimate D2E/DX2 ! ! D99 D(38,26,27,28) 179.7475 estimate D2E/DX2 ! ! D100 D(38,26,27,39) -0.1607 estimate D2E/DX2 ! ! D101 D(26,27,28,29) -0.0035 estimate D2E/DX2 ! ! D102 D(26,27,28,31) -179.9441 estimate D2E/DX2 ! ! D103 D(39,27,28,29) 179.9054 estimate D2E/DX2 ! ! D104 D(39,27,28,31) -0.0353 estimate D2E/DX2 ! ! D105 D(27,28,29,30) 0.0273 estimate D2E/DX2 ! ! D106 D(27,28,29,40) 179.9918 estimate D2E/DX2 ! ! D107 D(31,28,29,30) 179.9678 estimate D2E/DX2 ! ! D108 D(31,28,29,40) -0.0676 estimate D2E/DX2 ! ! D109 D(28,29,30,25) 0.0142 estimate D2E/DX2 ! ! D110 D(28,29,30,41) 179.9726 estimate D2E/DX2 ! ! D111 D(40,29,30,25) -179.9501 estimate D2E/DX2 ! ! D112 D(40,29,30,41) 0.0084 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= 246 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649642 5.303234 7.277130 2 9 0 -1.143781 7.916246 3.733013 3 9 0 3.811910 9.711743 3.871887 4 8 0 3.129372 5.689706 4.879440 5 1 0 3.400713 5.423809 3.971648 6 7 0 5.379206 7.356571 0.990175 7 7 0 4.575321 5.958529 2.559117 8 7 0 5.019583 7.104063 3.131930 9 7 0 1.994322 7.548441 8.466610 10 7 0 -0.365467 9.346328 15.470331 11 6 0 4.811275 6.163612 1.277115 12 6 0 5.487531 7.921782 2.175248 13 6 0 4.917121 7.281258 4.569853 14 6 0 3.504674 7.008165 5.049695 15 6 0 2.364188 8.053747 4.897818 16 6 0 1.023928 7.536494 4.518261 17 6 0 0.067898 8.372871 4.080436 18 6 0 0.265098 9.806583 4.213338 19 6 0 1.542216 10.212934 4.186827 20 6 0 2.582532 9.409799 4.357719 21 6 0 2.992978 7.636801 6.279587 22 6 0 2.242777 6.942342 7.345993 23 6 0 1.021860 5.501645 8.862366 24 6 0 1.299880 6.747869 9.345118 25 6 0 0.934925 7.288627 10.667185 26 6 0 0.277250 6.508666 11.623742 27 6 0 -0.059688 7.033553 12.858803 28 6 0 0.259193 8.360106 13.162862 29 6 0 0.917316 9.147684 12.215134 30 6 0 1.249986 8.613804 10.981721 31 6 0 -0.087307 8.907755 14.442631 32 1 0 4.564087 5.424847 0.527988 33 1 0 5.880754 8.905709 2.385120 34 1 0 0.821424 6.477956 4.610248 35 1 0 -0.578545 10.421779 4.520695 36 1 0 3.587855 8.445328 6.692543 37 1 0 0.492163 4.694689 9.346687 38 1 0 0.025325 5.476066 11.407404 39 1 0 -0.569135 6.421399 13.594658 40 1 0 1.164423 10.176826 12.451333 41 1 0 1.759837 9.217498 10.241077 42 1 0 5.243840 8.289216 4.809030 43 1 0 5.576520 6.559917 5.061484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.214577 0.000000 3 F 5.975453 5.272757 0.000000 4 O 2.843920 4.952940 4.202119 0.000000 5 H 3.742593 5.188604 4.308760 0.984080 0.000000 6 N 7.592868 7.098292 4.038257 4.792345 4.066840 7 N 5.590050 6.157826 4.048799 2.747168 1.913341 8 N 5.637568 6.245638 2.967491 2.937192 2.479742 9 N 2.564102 5.691214 5.393976 4.196549 5.166883 10 N 9.356058 11.849706 12.333204 11.736769 12.719669 11 C 6.836399 6.675766 4.507860 4.003764 3.130096 12 C 6.900390 6.811825 2.981652 4.225604 3.717759 13 C 4.681703 6.151264 2.759693 2.413489 2.471327 14 C 3.362945 4.915933 2.964955 1.381366 1.919161 15 C 3.706349 3.698854 2.428453 2.484861 2.974685 16 C 3.604210 2.336619 3.594767 2.823822 3.226659 17 C 4.705681 1.340662 3.981670 4.148542 4.451568 18 C 5.619959 2.406040 3.564472 5.059292 5.394368 19 C 5.802298 3.563047 2.345611 4.843384 5.141598 20 C 5.124170 4.062803 1.355940 3.796093 4.087369 21 C 2.871442 4.865789 3.282233 2.402123 3.223378 22 C 1.744485 5.046869 4.711812 2.905001 3.877236 23 C 1.716523 6.068819 7.100295 4.510064 5.439129 24 C 2.546739 6.231557 6.712012 4.940550 5.919528 25 C 3.993129 7.266200 7.766892 6.392976 7.374813 26 C 4.714824 8.140283 9.101911 7.368236 8.335915 27 C 6.088587 9.232250 10.145276 8.697486 9.671979 28 C 6.776404 9.543972 10.038473 9.164281 10.147384 29 C 6.300792 8.815381 8.849102 8.406141 9.380275 30 C 4.984335 7.665538 7.636666 7.022839 7.996425 31 C 8.206946 10.807180 11.295615 10.590443 11.573489 32 H 7.352530 7.004214 5.488616 4.589520 3.634864 33 H 7.403506 7.220799 2.672131 4.912679 4.559748 34 H 3.029551 2.588484 4.466045 2.453656 2.858630 35 H 6.225934 2.686565 4.494574 6.022446 6.412149 36 H 3.737802 5.605990 3.100017 3.330316 4.070365 37 H 2.448091 6.675933 8.134186 5.282161 6.154862 38 H 4.441558 8.137418 9.437330 7.231533 8.166177 39 H 6.788551 9.990837 11.160295 9.495754 10.457399 40 H 7.124585 9.297695 8.990683 9.018250 9.974829 41 H 4.911068 7.244250 6.709833 6.562629 7.509347 42 H 5.284493 6.488345 2.225364 3.351624 3.508402 43 H 4.680674 6.983331 3.803025 2.603640 2.685632 6 7 8 9 10 6 N 0.000000 7 N 2.249963 0.000000 8 N 2.186368 1.355630 0.000000 9 N 8.209223 6.639868 6.148861 0.000000 10 N 15.704627 14.233342 13.647808 7.606123 0.000000 11 C 1.352047 1.319569 2.090019 7.844859 15.439421 12 C 1.317420 2.198601 1.342714 7.205770 14.596100 13 C 3.610165 2.430946 1.452418 4.878407 12.287826 14 C 4.484970 2.907060 2.445806 3.774701 11.359342 15 C 4.984582 3.840387 3.327369 3.623315 10.995445 16 C 5.607870 4.352081 4.251373 4.065866 11.187214 17 C 6.228368 5.334822 5.198915 4.861000 11.439630 18 C 6.522686 6.010157 5.574781 5.116614 11.284030 19 C 5.753250 5.472580 4.782256 5.061666 11.476399 20 C 4.835027 4.372350 3.571862 4.549025 11.497168 21 C 5.809517 4.377477 3.781360 2.405866 9.933348 22 C 7.099662 5.415056 5.049270 1.298025 8.864928 23 C 9.186871 7.250295 7.168503 2.300365 7.769908 24 C 9.317537 7.576370 7.250294 1.376569 6.858834 25 C 10.648980 8.986791 8.573130 2.456085 5.384734 26 C 11.824620 10.047064 9.744490 3.741250 4.823034 27 C 13.059488 11.345595 10.973424 4.876005 3.501786 28 C 13.243713 11.697690 11.174012 5.071908 2.585971 29 C 12.211317 10.806960 10.173966 4.215324 3.504468 30 C 10.884029 9.436556 8.837896 2.831045 4.826375 31 C 14.603339 13.101753 12.540558 6.472537 1.151471 32 H 2.146996 2.100102 3.131734 8.610172 16.215799 33 H 2.144120 3.228049 2.131964 7.343776 14.506280 34 H 5.886448 4.309140 4.494661 4.170510 11.295029 35 H 7.573300 7.094415 6.653942 5.517786 11.004387 36 H 6.075470 4.923867 4.065317 2.547757 9.669029 37 H 10.039925 8.021258 8.057656 3.342891 7.737719 38 H 11.862504 9.961296 9.801860 4.101214 5.624858 39 H 13.968905 12.184533 11.881434 5.842809 3.480638 40 H 12.533011 11.282030 10.543026 4.845117 3.484916 41 H 10.106536 8.806835 8.101390 2.447339 5.646115 42 H 3.933421 3.307738 2.065803 4.948334 12.093186 43 H 4.153209 2.761505 2.080734 5.040258 12.305096 11 12 13 14 15 11 C 0.000000 12 C 2.086894 0.000000 13 C 3.478859 2.543575 0.000000 14 C 4.080789 3.609552 1.516521 0.000000 15 C 4.761338 4.145488 2.687335 1.554676 0.000000 16 C 5.170477 5.055879 3.901892 2.591458 1.485904 17 C 5.936250 5.762434 4.994608 3.822737 2.458231 18 C 6.523831 5.914397 5.305251 4.361822 2.819065 19 C 5.962397 4.986115 4.486805 3.855688 2.417278 20 C 4.999515 3.926372 3.166385 2.664024 1.475892 21 C 5.522791 4.811404 2.598447 1.472973 1.574327 22 C 6.635878 6.182583 3.869617 2.621011 2.691379 23 C 8.504934 8.397430 6.063477 4.792747 4.902317 24 C 8.818386 8.385793 6.014324 4.835238 4.755686 25 C 10.220820 9.656091 7.282541 6.183726 5.992812 26 C 11.301732 10.882002 8.478364 7.340563 7.209760 27 C 12.594387 12.070581 9.671436 8.584142 8.384107 28 C 12.915766 12.176014 9.833616 8.842193 8.534390 29 C 11.987821 11.099055 8.827928 7.912994 7.538783 30 C 10.623822 9.797431 7.505705 6.546039 6.210393 31 C 14.312835 13.510723 11.187562 10.234159 9.891542 32 H 1.080771 3.130639 4.461790 4.906637 5.553925 33 H 3.144925 1.080177 2.887990 4.043067 4.405193 34 H 5.208407 5.457693 4.173926 2.770210 2.223946 35 H 7.596246 6.967667 6.329900 5.348390 3.795981 36 H 6.002487 4.928369 2.761851 2.184332 2.207201 37 H 9.269868 9.316511 7.006335 5.735114 5.880492 38 H 11.225007 11.002269 8.598866 7.407676 7.381696 39 H 13.443851 13.012966 10.596484 9.484546 9.322230 40 H 12.420490 11.374199 9.196999 8.384595 7.937411 41 H 9.949377 8.979542 6.773496 5.905595 5.501815 42 H 4.144844 2.670431 1.086246 2.173410 2.890627 43 H 3.881251 3.192641 1.094002 2.119814 3.546462 16 17 18 19 20 16 C 0.000000 17 C 1.343581 0.000000 18 C 2.412904 1.453300 0.000000 19 C 2.746234 2.360247 1.340468 0.000000 20 C 2.442190 2.734134 2.355586 1.325325 0.000000 21 C 2.643764 3.732848 4.051996 3.622267 2.646803 22 C 3.136029 4.176167 4.682800 4.600857 3.890188 23 C 4.797068 5.658696 6.381116 6.657904 6.164512 24 C 4.898635 5.645820 6.063140 6.218792 5.797001 25 C 6.154561 6.731462 6.959951 7.135504 6.857357 26 C 7.218159 7.773066 8.111134 8.404133 8.156346 27 C 8.425664 8.880866 9.085111 9.374312 9.213919 28 C 8.717355 9.084449 9.065667 9.254638 9.166804 29 C 7.864423 8.215544 8.055326 8.122744 8.036207 30 C 6.556525 7.005934 6.942891 6.986644 6.803432 31 C 10.080095 10.377152 10.274751 10.466153 10.444402 32 H 5.737077 6.444102 7.159799 6.741260 5.871392 33 H 5.478485 6.078430 5.974073 4.876259 3.876019 34 H 1.081653 2.106942 3.398057 3.827386 3.429428 35 H 3.300423 2.193112 1.088425 2.157014 3.323112 36 H 3.482413 4.383885 4.363506 3.686147 2.718875 37 H 5.627817 6.437579 7.248054 7.627437 7.175772 38 H 7.259674 7.878944 8.400325 8.767874 8.468271 39 H 9.282363 9.733164 10.008226 10.360542 10.207085 40 H 8.362100 8.632991 8.295205 8.273215 8.252633 41 H 6.009822 6.444342 6.238181 6.139397 5.943712 42 H 4.296370 5.227640 5.238809 4.217801 2.922661 43 H 4.687738 5.881681 6.282626 5.512274 4.192979 21 22 23 24 25 21 C 0.000000 22 C 1.477260 0.000000 23 C 3.887794 2.421907 0.000000 24 C 3.613068 2.218868 1.365071 0.000000 25 C 4.858788 3.586183 2.541306 1.474270 0.000000 26 C 6.099825 4.727632 3.032117 2.509007 1.398527 27 C 7.277964 5.975010 4.414521 3.778362 2.420229 28 C 7.441520 6.307188 5.219840 4.272880 2.798765 29 C 6.466982 5.507169 4.954350 3.760646 2.419204 30 C 5.109072 4.122855 3.772167 2.482473 1.397959 31 C 8.816959 7.723627 6.631078 5.707367 4.233264 32 H 6.359404 7.360466 9.056220 9.494589 10.929218 33 H 5.011612 6.457550 8.783577 8.607105 9.781042 34 H 2.974098 3.117723 4.367364 4.766631 6.112001 35 H 4.858557 5.296097 6.754193 6.348319 7.063043 36 H 1.085416 2.120188 4.467408 3.892602 4.916683 37 H 4.931247 3.481289 1.079965 2.206345 2.944192 38 H 6.306366 4.854083 2.733305 2.737699 2.158859 39 H 8.226549 6.871975 5.076593 4.653858 3.403583 40 H 6.919956 6.139156 5.895619 4.628679 3.402579 41 H 4.439892 3.713634 4.031503 2.667090 2.140699 42 H 2.766688 4.154110 6.482685 6.205374 7.340702 43 H 3.052563 4.059442 6.025908 6.055947 7.314322 26 27 28 29 30 26 C 0.000000 27 C 1.383622 0.000000 28 C 2.407706 1.397813 0.000000 29 C 2.779181 2.416277 1.396994 0.000000 30 C 2.406244 2.781344 2.409027 1.384559 0.000000 31 C 3.719498 2.453957 1.434500 2.455316 3.721916 32 H 11.944346 13.267111 13.667037 12.796399 11.420738 33 H 11.067846 12.185723 12.167964 11.014692 9.768867 34 H 7.034640 8.314067 8.775295 8.060455 6.733586 35 H 8.154638 9.015172 8.924088 7.941367 6.953931 36 H 6.247198 7.302085 7.276832 6.174471 4.887849 37 H 2.919192 4.255559 5.296485 5.313935 4.313594 38 H 1.084680 2.130622 3.384378 3.863788 3.395055 39 H 2.146740 1.084321 2.152013 3.397831 3.865654 40 H 3.863597 3.397741 2.150857 1.084428 2.147119 41 H 3.383430 3.864295 3.394684 2.147468 1.083027 42 H 8.618450 9.721262 9.728219 8.620102 7.359235 43 H 8.434934 9.632723 9.856316 8.920730 7.614890 31 32 33 34 35 31 C 0.000000 32 H 15.079238 0.000000 33 H 13.453673 4.159201 0.000000 34 H 10.168848 5.637500 6.036721 0.000000 35 H 10.048801 8.207174 6.970057 4.185890 0.000000 36 H 8.589792 6.933835 4.901350 3.982417 5.097271 37 H 6.637346 9.740798 9.758741 5.071717 7.565459 38 H 4.582770 11.788328 11.289380 6.916566 8.500088 39 H 2.670802 14.074123 13.169154 9.091561 9.916649 40 H 2.672571 13.277996 11.188752 8.676514 8.123605 41 H 4.600102 10.797783 8.876668 6.331820 6.296117 42 H 11.027692 5.195575 2.580903 4.783089 6.207345 43 H 11.207016 4.781840 3.571865 4.777161 7.286375 36 37 38 39 40 36 H 0.000000 37 H 5.540314 0.000000 38 H 6.613475 2.252785 0.000000 39 H 8.307590 4.706712 2.455833 0.000000 40 H 6.483423 6.335976 4.948179 4.291346 0.000000 41 H 4.065709 4.781499 4.285693 4.948615 2.481947 42 H 2.512823 7.489285 8.870471 10.698910 8.866200 43 H 3.189031 6.905992 8.500659 10.516811 9.335872 41 42 43 41 H 0.000000 42 H 6.519748 0.000000 43 H 6.961177 1.779012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170987 0.0636209 0.0614694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.3994559787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3448 2671. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3291 2687. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11562775 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00102 -24.79932 -24.78815 -19.25076 -14.51474 Alpha occ. eigenvalues -- -14.45366 -14.42068 -14.41434 -14.41202 -10.37136 Alpha occ. eigenvalues -- -10.36918 -10.35875 -10.34895 -10.34315 -10.33204 Alpha occ. eigenvalues -- -10.32477 -10.32209 -10.31644 -10.31181 -10.31123 Alpha occ. eigenvalues -- -10.31060 -10.30185 -10.30141 -10.29618 -10.28948 Alpha occ. eigenvalues -- -10.28841 -10.28703 -10.28180 -10.27699 -10.25543 Alpha occ. eigenvalues -- -8.06253 -6.02751 -6.02350 -6.02058 -1.31456 Alpha occ. eigenvalues -- -1.30870 -1.18685 -1.14887 -1.06823 -1.00650 Alpha occ. eigenvalues -- -0.99913 -0.99206 -0.96514 -0.94491 -0.93255 Alpha occ. eigenvalues -- -0.89507 -0.88949 -0.84859 -0.84543 -0.83888 Alpha occ. eigenvalues -- -0.83181 -0.80071 -0.74104 -0.72627 -0.72008 Alpha occ. eigenvalues -- -0.70346 -0.70038 -0.69539 -0.68608 -0.65700 Alpha occ. eigenvalues -- -0.64281 -0.63554 -0.63274 -0.62388 -0.61101 Alpha occ. eigenvalues -- -0.60759 -0.59156 -0.58389 -0.56699 -0.56282 Alpha occ. eigenvalues -- -0.55611 -0.54595 -0.54089 -0.53695 -0.53272 Alpha occ. eigenvalues -- -0.52327 -0.51708 -0.51094 -0.50736 -0.50610 Alpha occ. eigenvalues -- -0.50351 -0.49200 -0.48479 -0.47746 -0.47440 Alpha occ. eigenvalues -- -0.46979 -0.45637 -0.44788 -0.44520 -0.44090 Alpha occ. eigenvalues -- -0.43662 -0.43246 -0.42410 -0.42050 -0.40226 Alpha occ. eigenvalues -- -0.39655 -0.38920 -0.36717 -0.36197 -0.35795 Alpha occ. eigenvalues -- -0.35353 -0.34560 -0.34183 -0.33426 -0.32702 Alpha occ. eigenvalues -- -0.30866 -0.28768 -0.27236 Alpha virt. eigenvalues -- -0.05386 -0.02063 0.01414 0.03350 0.04275 Alpha virt. eigenvalues -- 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2.53785 Alpha virt. eigenvalues -- 2.54053 2.55280 2.56028 2.56322 2.56686 Alpha virt. eigenvalues -- 2.57292 2.59854 2.60437 2.60903 2.63326 Alpha virt. eigenvalues -- 2.64173 2.64638 2.65910 2.66474 2.66689 Alpha virt. eigenvalues -- 2.66774 2.67863 2.69061 2.69138 2.70024 Alpha virt. eigenvalues -- 2.70677 2.71227 2.72737 2.73736 2.74192 Alpha virt. eigenvalues -- 2.74775 2.75519 2.76576 2.76946 2.80498 Alpha virt. eigenvalues -- 2.81173 2.83468 2.84443 2.84827 2.86276 Alpha virt. eigenvalues -- 2.87634 2.90230 2.90790 2.91667 2.92527 Alpha virt. eigenvalues -- 2.93361 2.94250 2.96323 2.97551 2.99664 Alpha virt. eigenvalues -- 3.01979 3.03284 3.04448 3.08985 3.10415 Alpha virt. eigenvalues -- 3.12072 3.12347 3.13412 3.15507 3.15988 Alpha virt. eigenvalues -- 3.19277 3.22823 3.25693 3.26327 3.27113 Alpha virt. eigenvalues -- 3.32350 3.33701 3.34249 3.37273 3.43609 Alpha virt. eigenvalues -- 3.47448 3.47841 3.49674 3.52096 3.54393 Alpha virt. eigenvalues -- 3.56364 3.59161 3.59386 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000285 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.011058 -0.000068 0.000002 0.000000 -0.000019 -0.000076 23 C -0.070226 -0.022588 0.000081 0.000005 -0.000257 0.013134 24 C 0.324299 -0.047339 0.006501 0.000673 0.006593 -0.037847 25 C 4.814265 0.541673 -0.021879 -0.023952 -0.025301 0.486628 26 C 0.541673 4.953845 0.507405 -0.036293 -0.049754 -0.070316 27 C -0.021879 0.507405 4.833536 0.539871 -0.027663 -0.049122 28 C -0.023952 -0.036293 0.539871 4.893205 0.536763 -0.033324 29 C -0.025301 -0.049754 -0.027663 0.536763 4.861764 0.481722 30 C 0.486628 -0.070316 -0.049122 -0.033324 0.481722 4.992644 31 C 0.001111 0.005087 -0.040636 0.217583 -0.040759 0.004661 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 36 H -0.000022 -0.000000 -0.000000 0.000000 0.000000 -0.000010 37 H -0.006844 0.002686 0.000117 -0.000000 0.000003 -0.000259 38 H -0.034393 0.370553 -0.034082 0.003523 0.000560 0.005091 39 H 0.002732 -0.028869 0.377005 -0.040588 0.004199 0.000629 40 H 0.003002 0.000587 0.004266 -0.041671 0.377712 -0.029061 41 H -0.040413 0.004972 0.000486 0.003697 -0.036283 0.374379 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 -0.000000 0.001973 -0.000001 0.004002 2 F -0.000000 -0.000000 -0.000000 -0.001217 0.000359 0.000000 3 F 0.000000 0.000000 0.002387 -0.000010 -0.000010 0.000630 4 O 0.000000 0.000006 0.000001 0.006822 0.000000 0.001501 5 H -0.000000 -0.000046 -0.000018 0.000392 -0.000000 -0.000116 6 N 0.000000 -0.040186 -0.029580 0.000000 0.000000 0.000000 7 N 0.000000 -0.047510 0.003141 -0.000021 -0.000000 0.000006 8 N 0.000000 0.004971 -0.042239 0.000010 0.000000 0.000117 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000515 10 N 0.944969 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403058 0.004991 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005585 0.392691 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000125 0.000796 0.000212 0.000000 -0.004555 14 C -0.000000 0.000001 -0.000008 -0.003497 -0.000007 -0.027266 15 C 0.000000 0.000000 0.000084 -0.038406 0.000154 -0.021117 16 C 0.000000 0.000000 -0.000001 0.368903 0.003263 0.002411 17 C 0.000000 -0.000000 -0.000000 -0.026180 -0.044027 0.000107 18 C -0.000000 -0.000000 0.000000 0.005217 0.363936 0.000044 19 C -0.000000 0.000000 -0.000001 0.000623 -0.025359 0.000040 20 C 0.000000 0.000000 -0.000020 0.003646 0.003416 -0.008278 21 C -0.000000 0.000000 0.000004 -0.001260 0.000109 0.383344 22 C 0.000000 0.000000 0.000000 0.001302 -0.000006 -0.019311 23 C -0.000000 -0.000000 -0.000000 -0.000081 0.000000 0.000005 24 C -0.000003 0.000000 0.000000 -0.000005 0.000000 0.000467 25 C 0.001111 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005087 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040636 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.217583 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040759 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004661 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.692560 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.528074 -0.000118 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000118 0.497936 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.534010 -0.000098 -0.000131 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.554666 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000131 -0.000002 0.510826 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000223 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006052 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006241 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000200 -0.000000 -0.000000 -0.000000 0.000000 0.000097 42 H 0.000000 0.000005 0.001547 -0.000013 0.000000 0.001713 43 H -0.000000 -0.000001 -0.000020 -0.000009 -0.000000 0.000676 37 38 39 40 41 42 1 S -0.028215 0.000009 -0.000000 -0.000000 0.000135 -0.000012 2 F 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.010416 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002892 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000066 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000202 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003665 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033309 9 N 0.004666 0.000005 0.000001 -0.000004 0.018975 -0.000003 10 N 0.000000 -0.000001 0.000546 0.000526 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000234 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002715 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.375973 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024419 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001841 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000209 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000012 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000128 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000383 21 C -0.000071 0.000000 0.000000 -0.000000 -0.000048 0.000323 22 C 0.001859 -0.000002 -0.000000 0.000000 -0.000343 0.000228 23 C 0.357435 0.004793 0.000005 0.000001 0.000651 -0.000000 24 C -0.003307 -0.012092 -0.000179 -0.000179 -0.012442 0.000000 25 C -0.006844 -0.034393 0.002732 0.003002 -0.040413 0.000000 26 C 0.002686 0.370553 -0.028869 0.000587 0.004972 -0.000000 27 C 0.000117 -0.034082 0.377005 0.004266 0.000486 -0.000000 28 C -0.000000 0.003523 -0.040588 -0.041671 0.003697 0.000000 29 C 0.000003 0.000560 0.004199 0.377712 -0.036283 -0.000000 30 C -0.000259 0.005091 0.000629 -0.029061 0.374379 -0.000000 31 C 0.000000 -0.000223 -0.006052 -0.006241 -0.000200 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000005 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001547 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000013 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000097 0.001713 37 H 0.503268 0.001904 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001904 0.580071 -0.004822 0.000015 -0.000140 0.000000 39 H -0.000001 -0.004822 0.560294 -0.000143 0.000014 0.000000 40 H 0.000000 0.000015 -0.000143 0.561726 -0.004752 -0.000000 41 H -0.000011 -0.000140 0.000014 -0.004752 0.560430 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.524597 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.021053 43 1 S 0.000072 2 F -0.000000 3 F 0.000326 4 O -0.000023 5 H 0.000209 6 N -0.000164 7 N -0.000091 8 N -0.041472 9 N -0.000004 10 N 0.000000 11 C 0.000167 12 C 0.001453 13 C 0.380097 14 C -0.039892 15 C 0.005570 16 C -0.000082 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004137 22 C -0.000043 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000020 34 H -0.000009 35 H -0.000000 36 H 0.000676 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.021053 43 H 0.544761 Mulliken charges: 1 1 S 0.296308 2 F -0.288766 3 F -0.283296 4 O -0.567901 5 H 0.351375 6 N -0.485324 7 N -0.324564 8 N -0.247575 9 N -0.486148 10 N -0.487174 11 C 0.225872 12 C 0.284052 13 C -0.073053 14 C 0.312539 15 C -0.102827 16 C -0.122058 17 C 0.318425 18 C -0.139627 19 C -0.131881 20 C 0.322458 21 C -0.146811 22 C 0.111473 23 C -0.351449 24 C 0.259434 25 C 0.092442 26 C -0.137079 27 C -0.095823 28 C 0.081993 29 C -0.090134 30 C -0.126811 31 C 0.228142 32 H 0.146285 33 H 0.168430 34 H 0.147748 35 H 0.143607 36 H 0.175340 37 H 0.166772 38 H 0.119230 39 H 0.135227 40 H 0.134216 41 H 0.130793 42 H 0.162582 43 H 0.173557 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296308 2 F -0.288766 3 F -0.283296 4 O -0.216527 6 N -0.485324 7 N -0.324564 8 N -0.247575 9 N -0.486148 10 N -0.487174 11 C 0.372157 12 C 0.452482 13 C 0.263085 14 C 0.312539 15 C -0.102827 16 C 0.025690 17 C 0.318425 18 C 0.003980 19 C -0.131881 20 C 0.322458 21 C 0.028529 22 C 0.111473 23 C -0.184677 24 C 0.259434 25 C 0.092442 26 C -0.017849 27 C 0.039404 28 C 0.081993 29 C 0.044082 30 C 0.003982 31 C 0.228142 Electronic spatial extent (au): = 100030.6857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0854 Y= -4.3458 Z= -3.0026 Tot= 6.1172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.2802 YY= -238.5612 ZZ= -297.1849 XY= 25.5475 XZ= 30.6643 YZ= -68.7898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.0619 YY= -7.2191 ZZ= -65.8428 XY= 25.5475 XZ= 30.6643 YZ= -68.7898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -966.5620 YYY= -4707.2745 ZZZ= -6282.5194 XYY= -155.3839 XXY= -1175.8825 XXZ= -1074.3314 XZZ= -134.9170 YZZ= -2925.9432 YYZ= -2069.9088 XYZ= 292.2623 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7603.2936 YYYY= -70264.7831 ZZZZ= -116829.0815 XXXY= -6852.9393 XXXZ= -3894.7361 YYYX= -6306.5498 YYYZ= -37060.3770 ZZZX= -2381.2881 ZZZY= -58185.2408 XXYY= -10451.2207 XXZZ= -12091.7571 YYZZ= -38885.9530 XXYZ= -8079.6242 YYXZ= 1034.5294 ZZXY= -169.8646 N-N= 2.857399455979D+03 E-N=-9.820794388432D+03 KE= 1.741404395383D+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 -0.000361379 0.000777653 0.001026565 2 9 -0.001918558 -0.000798037 -0.000648368 3 9 -0.001750157 0.000463891 0.000576853 4 8 0.000015458 -0.000452399 -0.002944186 5 1 -0.000817374 0.000816979 0.002434120 6 7 -0.000299426 -0.000640393 -0.001359618 7 7 0.000699498 0.001001978 -0.000860857 8 7 -0.000029583 0.000442720 -0.002225925 9 7 0.000033357 0.000948454 0.000081481 10 7 -0.003557782 0.005622851 0.013139688 11 6 -0.001254182 -0.003015342 -0.000985470 12 6 0.000175187 0.001928488 0.004435374 13 6 0.000845282 0.000986183 0.001192063 14 6 0.001621719 -0.001029496 0.001099583 15 6 -0.001393118 0.000737638 -0.001221355 16 6 0.000494415 0.000304984 0.000212930 17 6 0.002205389 0.001509997 0.000928427 18 6 -0.001693970 -0.001894782 0.000722351 19 6 0.000761228 0.003526112 -0.000542162 20 6 0.001532997 -0.003330958 -0.000218661 21 6 0.001129506 0.000081361 -0.000045493 22 6 0.000442843 0.000064092 -0.001657571 23 6 -0.000573489 -0.000797919 0.000891467 24 6 -0.000120971 -0.000826737 -0.000347935 25 6 -0.000072493 0.000111974 0.000155375 26 6 -0.000424772 -0.001244826 0.000081310 27 6 -0.000611326 -0.000699359 0.000894634 28 6 0.000270574 -0.000409585 -0.000991922 29 6 0.000410237 0.001645548 0.000361438 30 6 0.000068432 0.000343641 0.000033844 31 6 0.003684806 -0.005720176 -0.013541030 32 1 -0.000053467 -0.000078354 0.000188148 33 1 0.000243151 -0.000408617 0.000353637 34 1 0.000141022 0.000095133 0.000121073 35 1 0.000049858 -0.000004558 -0.000551113 36 1 0.000092099 -0.000443482 -0.000466430 37 1 0.000198589 0.000016724 -0.000304528 38 1 0.000018023 0.000515722 0.000329928 39 1 0.000156533 -0.000178747 -0.000530338 40 1 0.000114604 -0.000228768 -0.000424843 41 1 -0.000146404 0.000205741 0.000590554 42 1 0.000089491 -0.000680405 0.000201208 43 1 -0.000415847 0.000735074 -0.000184246 ------------------------------------------------------------------- Cartesian Forces: Max 0.013541030 RMS 0.002140870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014728467 RMS 0.001142041 Search for a local minimum. Step number 1 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00547 0.00998 0.01067 0.01106 0.01217 Eigenvalues --- 0.01432 0.01583 0.01632 0.01632 0.01640 Eigenvalues --- 0.01712 0.01802 0.01803 0.01935 0.01938 Eigenvalues --- 0.02023 0.02115 0.02123 0.02126 0.02173 Eigenvalues --- 0.02178 0.02182 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02240 0.02268 0.02397 0.02480 Eigenvalues --- 0.02512 0.02545 0.02561 0.02591 0.02600 Eigenvalues --- 0.02753 0.02843 0.04523 0.04580 0.04612 Eigenvalues --- 0.05631 0.09021 0.09248 0.11203 0.12677 Eigenvalues --- 0.15105 0.15699 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17478 0.20097 0.20487 0.22000 Eigenvalues --- 0.22008 0.22653 0.22888 0.22967 0.23135 Eigenvalues --- 0.23665 0.23677 0.23976 0.24000 0.24500 Eigenvalues --- 0.24655 0.24755 0.24996 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.30376 0.30419 Eigenvalues --- 0.30704 0.32656 0.33240 0.33867 0.34354 Eigenvalues --- 0.34885 0.34995 0.35234 0.35250 0.35348 Eigenvalues --- 0.35435 0.35465 0.35477 0.35631 0.35795 Eigenvalues --- 0.35901 0.35973 0.35999 0.36702 0.37930 Eigenvalues --- 0.40349 0.42123 0.42716 0.45973 0.45994 Eigenvalues --- 0.47045 0.47670 0.47899 0.48365 0.48853 Eigenvalues --- 0.49783 0.50600 0.51417 0.52817 0.53777 Eigenvalues --- 0.54991 0.55483 0.57057 0.58798 0.59296 Eigenvalues --- 0.61961 0.64870 1.33541 RFO step: Lambda=-5.13434214D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01430102 RMS(Int)= 0.00008279 Iteration 2 RMS(Cart)= 0.00012665 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00001 0.00000 -0.00009 -0.00009 3.29651 R2 3.24376 -0.00054 0.00000 -0.00179 -0.00179 3.24197 R3 2.53348 0.00218 0.00000 0.00381 0.00381 2.53729 R4 2.56236 -0.00169 0.00000 -0.00314 -0.00314 2.55921 R5 1.85964 -0.00269 0.00000 -0.00531 -0.00531 1.85433 R6 2.61040 -0.00007 0.00000 -0.00014 -0.00014 2.61026 R7 2.55500 0.00140 0.00000 0.00292 0.00292 2.55792 R8 2.48956 0.00325 0.00000 0.00540 0.00540 2.49496 R9 2.56177 0.00067 0.00000 0.00085 0.00086 2.56262 R10 2.49362 -0.00067 0.00000 -0.00109 -0.00109 2.49254 R11 2.53736 -0.00224 0.00000 -0.00414 -0.00414 2.53322 R12 2.74467 0.00051 0.00000 0.00134 0.00134 2.74601 R13 2.45291 0.00089 0.00000 0.00139 0.00139 2.45430 R14 2.60134 0.00140 0.00000 0.00294 0.00294 2.60428 R15 2.17597 0.01473 0.00000 0.01102 0.01102 2.18699 R16 2.04236 -0.00006 0.00000 -0.00018 -0.00018 2.04218 R17 2.04124 -0.00021 0.00000 -0.00060 -0.00060 2.04064 R18 2.86581 -0.00019 0.00000 -0.00062 -0.00062 2.86519 R19 2.05271 -0.00056 0.00000 -0.00158 -0.00158 2.05112 R20 2.06736 -0.00082 0.00000 -0.00238 -0.00238 2.06498 R21 2.93791 0.00126 0.00000 0.00486 0.00485 2.94276 R22 2.78352 -0.00070 0.00000 -0.00291 -0.00292 2.78060 R23 2.80795 -0.00086 0.00000 -0.00288 -0.00288 2.80507 R24 2.78903 -0.00057 0.00000 -0.00169 -0.00168 2.78735 R25 2.97505 0.00011 0.00000 0.00141 0.00142 2.97647 R26 2.53900 -0.00014 0.00000 -0.00041 -0.00041 2.53859 R27 2.04403 -0.00011 0.00000 -0.00030 -0.00030 2.04373 R28 2.74634 -0.00079 0.00000 -0.00206 -0.00206 2.74428 R29 2.53312 0.00167 0.00000 0.00314 0.00314 2.53626 R30 2.05682 -0.00020 0.00000 -0.00056 -0.00056 2.05626 R31 2.50450 0.00198 0.00000 0.00344 0.00345 2.50795 R32 2.79162 0.00001 0.00000 0.00004 0.00004 2.79165 R33 2.05114 -0.00046 0.00000 -0.00129 -0.00129 2.04985 R34 2.57961 -0.00019 0.00000 -0.00039 -0.00039 2.57922 R35 2.04084 -0.00025 0.00000 -0.00068 -0.00068 2.04015 R36 2.78597 0.00010 0.00000 0.00028 0.00028 2.78625 R37 2.64283 0.00063 0.00000 0.00137 0.00137 2.64420 R38 2.64176 0.00080 0.00000 0.00174 0.00174 2.64350 R39 2.61467 -0.00051 0.00000 -0.00104 -0.00104 2.61363 R40 2.04975 -0.00056 0.00000 -0.00158 -0.00158 2.04817 R41 2.64148 0.00059 0.00000 0.00129 0.00129 2.64278 R42 2.04907 -0.00033 0.00000 -0.00094 -0.00094 2.04813 R43 2.63994 0.00036 0.00000 0.00076 0.00077 2.64070 R44 2.71081 -0.00043 0.00000 -0.00105 -0.00105 2.70976 R45 2.61644 -0.00057 0.00000 -0.00118 -0.00118 2.61526 R46 2.04927 -0.00028 0.00000 -0.00080 -0.00080 2.04848 R47 2.04662 -0.00036 0.00000 -0.00100 -0.00100 2.04562 A1 1.55008 0.00122 0.00000 0.00435 0.00434 1.55442 A2 1.87201 -0.00012 0.00000 -0.00072 -0.00072 1.87128 A3 1.79485 0.00079 0.00000 0.00533 0.00533 1.80017 A4 1.79321 0.00142 0.00000 0.00469 0.00469 1.79790 A5 1.90474 0.00067 0.00000 0.00176 0.00175 1.90649 A6 2.09243 0.00003 0.00000 0.00059 0.00059 2.09302 A7 2.28587 -0.00070 0.00000 -0.00232 -0.00232 2.28355 A8 1.95623 -0.00024 0.00000 -0.00023 -0.00023 1.95600 A9 2.00251 -0.00181 0.00000 -0.00729 -0.00729 1.99522 A10 2.15567 0.00111 0.00000 0.00492 0.00492 2.16059 A11 2.12501 0.00070 0.00000 0.00237 0.00237 2.12738 A12 1.92942 -0.00107 0.00000 -0.00445 -0.00446 1.92496 A13 2.20869 0.00090 0.00000 0.00453 0.00453 2.21322 A14 2.14501 0.00017 0.00000 -0.00002 -0.00002 2.14499 A15 1.93584 -0.00124 0.00000 -0.00530 -0.00531 1.93053 A16 1.88597 0.00054 0.00000 0.00481 0.00481 1.89078 A17 1.89857 0.00040 0.00000 0.00050 0.00048 1.89906 A18 1.95796 0.00053 0.00000 0.00425 0.00425 1.96222 A19 1.87596 0.00012 0.00000 -0.00187 -0.00187 1.87409 A20 1.90879 -0.00036 0.00000 -0.00254 -0.00254 1.90626 A21 1.96701 0.00024 0.00000 0.00117 0.00115 1.96816 A22 2.01592 -0.00114 0.00000 -0.00930 -0.00929 2.00663 A23 1.99970 -0.00010 0.00000 0.00412 0.00413 2.00383 A24 2.13084 0.00091 0.00000 0.00490 0.00490 2.13573 A25 2.10702 -0.00001 0.00000 -0.00142 -0.00143 2.10559 A26 2.04038 -0.00017 0.00000 -0.00177 -0.00178 2.03860 A27 2.14737 0.00065 0.00000 0.00696 0.00695 2.15432 A28 1.93885 -0.00030 0.00000 -0.00127 -0.00128 1.93757 A29 2.08548 -0.00001 0.00000 -0.00311 -0.00312 2.08236 A30 2.10068 0.00035 0.00000 0.00138 0.00138 2.10206 A31 2.10407 0.00052 0.00000 0.00095 0.00095 2.10501 A32 2.08038 -0.00042 0.00000 -0.00147 -0.00147 2.07890 A33 2.09866 -0.00010 0.00000 0.00053 0.00053 2.09919 A34 2.11241 -0.00024 0.00000 -0.00045 -0.00045 2.11196 A35 2.07412 -0.00015 0.00000 -0.00003 -0.00004 2.07408 A36 2.08031 0.00041 0.00000 0.00106 0.00106 2.08138 A37 2.01144 0.00008 0.00000 0.00111 0.00109 2.01254 A38 2.06945 -0.00002 0.00000 0.00071 0.00067 2.07013 A39 2.18061 -0.00000 0.00000 0.00103 0.00099 2.18160 A40 2.16712 -0.00149 0.00000 -0.00526 -0.00524 2.16188 A41 2.05992 0.00068 0.00000 0.00333 0.00330 2.06322 A42 2.13004 -0.00147 0.00000 -0.00519 -0.00523 2.12481 A43 2.08042 0.00083 0.00000 0.00382 0.00381 2.08422 A44 2.18773 -0.00063 0.00000 -0.00016 -0.00015 2.18758 A45 2.03218 0.00014 0.00000 -0.00352 -0.00352 2.02866 A46 2.15947 -0.00126 0.00000 -0.00536 -0.00536 2.15411 A47 1.93429 0.00061 0.00000 0.00270 0.00271 1.93700 A48 1.93249 0.00048 0.00000 0.00312 0.00311 1.93560 A49 1.99077 -0.00085 0.00000 -0.00316 -0.00316 1.98760 A50 2.19675 -0.00001 0.00000 -0.00013 -0.00012 2.19663 A51 2.09545 0.00086 0.00000 0.00333 0.00333 2.09878 A52 1.93653 -0.00071 0.00000 -0.00347 -0.00347 1.93306 A53 2.10270 0.00009 0.00000 0.00007 0.00007 2.10276 A54 2.24394 0.00063 0.00000 0.00341 0.00341 2.24736 A55 1.99105 0.00059 0.00000 0.00261 0.00261 1.99366 A56 2.07586 0.00041 0.00000 0.00153 0.00153 2.07739 A57 2.21627 -0.00100 0.00000 -0.00414 -0.00413 2.21214 A58 2.12376 -0.00081 0.00000 -0.00329 -0.00329 2.12047 A59 2.08711 0.00036 0.00000 0.00137 0.00137 2.08848 A60 2.07232 0.00045 0.00000 0.00192 0.00192 2.07424 A61 2.11004 -0.00031 0.00000 -0.00123 -0.00123 2.10880 A62 2.09871 0.00041 0.00000 0.00218 0.00218 2.10089 A63 2.07444 -0.00010 0.00000 -0.00095 -0.00095 2.07349 A64 2.09282 -0.00049 0.00000 -0.00204 -0.00204 2.09077 A65 2.10135 -0.00024 0.00000 -0.00202 -0.00202 2.09933 A66 2.08901 0.00073 0.00000 0.00406 0.00406 2.09308 A67 2.08855 0.00110 0.00000 0.00454 0.00454 2.09308 A68 2.09586 -0.00044 0.00000 -0.00181 -0.00181 2.09404 A69 2.09878 -0.00067 0.00000 -0.00272 -0.00272 2.09606 A70 2.09457 -0.00079 0.00000 -0.00346 -0.00346 2.09111 A71 2.08818 0.00081 0.00000 0.00433 0.00433 2.09251 A72 2.10043 -0.00002 0.00000 -0.00087 -0.00087 2.09957 A73 2.10808 0.00003 0.00000 0.00028 0.00028 2.10836 A74 2.07216 0.00053 0.00000 0.00326 0.00326 2.07542 A75 2.10294 -0.00056 0.00000 -0.00354 -0.00354 2.09941 A76 3.14071 0.00003 0.00000 0.00173 0.00173 3.14243 A77 3.14207 -0.00001 0.00000 -0.00061 -0.00061 3.14146 D1 0.01317 -0.00013 0.00000 -0.00655 -0.00655 0.00662 D2 3.13232 -0.00007 0.00000 -0.00392 -0.00393 3.12839 D3 -0.01219 0.00010 0.00000 0.00554 0.00554 -0.00665 D4 3.13437 0.00006 0.00000 0.00323 0.00324 3.13761 D5 -0.79884 -0.00013 0.00000 -0.00075 -0.00076 -0.79960 D6 1.76476 0.00022 0.00000 -0.00379 -0.00376 1.76100 D7 2.98584 -0.00029 0.00000 -0.00525 -0.00528 2.98056 D8 -0.00885 0.00001 0.00000 -0.00007 -0.00007 -0.00891 D9 3.13327 0.00004 0.00000 0.00187 0.00187 3.13514 D10 0.00998 -0.00008 0.00000 -0.00337 -0.00337 0.00661 D11 -3.11978 -0.00021 0.00000 -0.00800 -0.00802 -3.12780 D12 0.00248 -0.00011 0.00000 -0.00525 -0.00527 -0.00280 D13 3.12806 -0.00010 0.00000 -0.00411 -0.00412 3.12394 D14 0.00405 0.00007 0.00000 0.00333 0.00332 0.00737 D15 -3.13805 0.00004 0.00000 0.00142 0.00142 -3.13663 D16 -0.00826 0.00013 0.00000 0.00570 0.00569 -0.00258 D17 3.12201 0.00026 0.00000 0.01016 0.01015 3.13216 D18 -3.13148 0.00011 0.00000 0.00434 0.00432 -3.12715 D19 -0.00120 0.00023 0.00000 0.00880 0.00879 0.00759 D20 -0.90290 0.00032 0.00000 0.01649 0.01649 -0.88641 D21 -3.05575 0.00008 0.00000 0.01136 0.01136 -3.04439 D22 1.15683 -0.00002 0.00000 0.01139 0.01139 1.16822 D23 2.21866 0.00035 0.00000 0.01798 0.01798 2.23664 D24 0.06581 0.00012 0.00000 0.01285 0.01285 0.07866 D25 -2.00479 0.00002 0.00000 0.01288 0.01288 -1.99191 D26 -0.01030 0.00012 0.00000 0.00567 0.00566 -0.00464 D27 -3.13088 0.00008 0.00000 0.00325 0.00324 -3.12764 D28 0.00055 -0.00003 0.00000 -0.00122 -0.00123 -0.00068 D29 -3.13920 -0.00004 0.00000 -0.00205 -0.00205 -3.14125 D30 1.14356 -0.00031 0.00000 -0.00987 -0.00986 1.13370 D31 -1.37682 0.00011 0.00000 -0.00116 -0.00116 -1.37798 D32 -2.68525 -0.00016 0.00000 -0.00270 -0.00269 -2.68794 D33 -3.02876 -0.00012 0.00000 -0.00451 -0.00451 -3.03327 D34 0.73405 0.00030 0.00000 0.00420 0.00420 0.73825 D35 -0.57438 0.00003 0.00000 0.00266 0.00266 -0.57172 D36 -0.92986 -0.00016 0.00000 -0.00631 -0.00632 -0.93618 D37 2.83294 0.00025 0.00000 0.00240 0.00239 2.83533 D38 1.52451 -0.00002 0.00000 0.00085 0.00085 1.52537 D39 -0.05522 0.00038 0.00000 0.01223 0.01223 -0.04299 D40 -2.57233 0.00018 0.00000 0.00584 0.00583 -2.56650 D41 2.44923 0.00043 0.00000 0.00687 0.00687 2.45611 D42 -0.06788 0.00023 0.00000 0.00048 0.00048 -0.06740 D43 0.09698 0.00026 0.00000 0.00699 0.00700 0.10398 D44 2.65980 0.00041 0.00000 0.00673 0.00674 2.66654 D45 -2.34551 -0.00001 0.00000 0.00083 0.00083 -2.34468 D46 0.21731 0.00014 0.00000 0.00057 0.00057 0.21788 D47 -2.88317 -0.00044 0.00000 -0.00574 -0.00573 -2.88891 D48 0.27179 -0.00045 0.00000 -0.00635 -0.00635 0.26544 D49 -0.29469 0.00007 0.00000 0.00283 0.00282 -0.29187 D50 2.86028 0.00006 0.00000 0.00221 0.00220 2.86248 D51 2.27417 0.00024 0.00000 -0.00150 -0.00150 2.27267 D52 -0.85405 0.00022 0.00000 -0.00212 -0.00211 -0.85617 D53 0.09797 0.00004 0.00000 -0.00611 -0.00611 0.09186 D54 3.07180 0.00021 0.00000 0.00611 0.00613 3.07793 D55 -2.45067 -0.00017 0.00000 -0.01180 -0.01182 -2.46249 D56 0.52316 -0.00000 0.00000 0.00042 0.00042 0.52358 D57 1.26934 -0.00020 0.00000 -0.00574 -0.00576 1.26359 D58 -2.04002 -0.00004 0.00000 0.00648 0.00649 -2.03353 D59 -0.19198 -0.00030 0.00000 -0.00389 -0.00389 -0.19586 D60 -2.55111 -0.00040 0.00000 -0.00630 -0.00630 -2.55742 D61 2.32350 -0.00034 0.00000 -0.00968 -0.00968 2.31382 D62 -0.03563 -0.00044 0.00000 -0.01210 -0.01210 -0.04773 D63 3.13934 -0.00020 0.00000 -0.00590 -0.00590 3.13344 D64 -0.19774 -0.00013 0.00000 -0.00251 -0.00251 -0.20025 D65 -0.01577 -0.00019 0.00000 -0.00529 -0.00529 -0.02106 D66 2.93034 -0.00012 0.00000 -0.00191 -0.00190 2.92844 D67 -2.82721 0.00007 0.00000 0.00324 0.00324 -2.82397 D68 0.52547 -0.00021 0.00000 -0.01055 -0.01055 0.51492 D69 0.50555 0.00002 0.00000 -0.00002 -0.00002 0.50553 D70 -2.42496 -0.00026 0.00000 -0.01381 -0.01382 -2.43877 D71 -0.28080 0.00013 0.00000 0.00320 0.00318 -0.27762 D72 2.63440 0.00043 0.00000 0.01794 0.01793 2.65234 D73 2.72176 0.00028 0.00000 0.01026 0.01023 2.73199 D74 -0.24506 -0.00011 0.00000 -0.00336 -0.00335 -0.24841 D75 -0.13723 0.00011 0.00000 0.00044 0.00045 -0.13678 D76 2.98069 0.00014 0.00000 0.00314 0.00314 2.98384 D77 1.19572 -0.00011 0.00000 0.00023 0.00023 1.19595 D78 -1.96954 -0.00008 0.00000 0.00293 0.00293 -1.96662 D79 -2.72765 0.00003 0.00000 0.00249 0.00249 -2.72516 D80 0.39027 0.00007 0.00000 0.00519 0.00519 0.39546 D81 0.00939 -0.00007 0.00000 -0.00375 -0.00374 0.00565 D82 -3.13421 -0.00006 0.00000 -0.00284 -0.00284 -3.13705 D83 -3.13768 -0.00002 0.00000 -0.00121 -0.00121 -3.13889 D84 0.00190 -0.00001 0.00000 -0.00030 -0.00030 0.00160 D85 -3.09607 -0.00002 0.00000 -0.00181 -0.00181 -3.09789 D86 0.04569 -0.00002 0.00000 -0.00190 -0.00190 0.04379 D87 0.04762 -0.00003 0.00000 -0.00276 -0.00276 0.04486 D88 -3.09380 -0.00003 0.00000 -0.00284 -0.00284 -3.09664 D89 -3.13964 0.00001 0.00000 0.00035 0.00035 -3.13929 D90 0.00532 -0.00001 0.00000 -0.00027 -0.00027 0.00505 D91 0.00178 0.00001 0.00000 0.00044 0.00044 0.00222 D92 -3.13644 -0.00000 0.00000 -0.00019 -0.00019 -3.13663 D93 3.14007 0.00000 0.00000 0.00003 0.00003 3.14010 D94 -0.00081 -0.00001 0.00000 -0.00065 -0.00066 -0.00147 D95 -0.00136 -0.00000 0.00000 -0.00005 -0.00005 -0.00141 D96 3.14094 -0.00002 0.00000 -0.00073 -0.00074 3.14021 D97 -0.00109 -0.00001 0.00000 -0.00038 -0.00038 -0.00146 D98 -3.14108 -0.00001 0.00000 -0.00041 -0.00041 -3.14148 D99 3.13719 0.00001 0.00000 0.00024 0.00024 3.13743 D100 -0.00280 0.00000 0.00000 0.00021 0.00021 -0.00259 D101 -0.00006 -0.00000 0.00000 -0.00007 -0.00007 -0.00013 D102 -3.14062 -0.00000 0.00000 -0.00011 -0.00011 -3.14073 D103 3.13994 -0.00000 0.00000 -0.00005 -0.00005 3.13990 D104 -0.00062 -0.00000 0.00000 -0.00009 -0.00009 -0.00070 D105 0.00048 0.00001 0.00000 0.00045 0.00045 0.00093 D106 3.14145 0.00001 0.00000 0.00044 0.00044 -3.14130 D107 3.14103 0.00001 0.00000 0.00050 0.00050 3.14153 D108 -0.00118 0.00001 0.00000 0.00048 0.00048 -0.00070 D109 0.00025 -0.00001 0.00000 -0.00040 -0.00040 -0.00015 D110 3.14112 0.00001 0.00000 0.00031 0.00031 3.14142 D111 -3.14072 -0.00001 0.00000 -0.00038 -0.00038 -3.14110 D112 0.00015 0.00001 0.00000 0.00032 0.00032 0.00047 Item Value Threshold Converged? Maximum Force 0.014728 0.000002 NO RMS Force 0.001142 0.000001 NO Maximum Displacement 0.089690 0.000006 NO RMS Displacement 0.014307 0.000004 NO Predicted change in Energy=-2.580350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652485 5.317106 7.275464 2 9 0 -1.145020 7.901762 3.746032 3 9 0 3.798524 9.734461 3.871744 4 8 0 3.128502 5.699321 4.869988 5 1 0 3.397182 5.438502 3.962976 6 7 0 5.380678 7.336931 0.991279 7 7 0 4.557056 5.960251 2.562510 8 7 0 5.023794 7.098903 3.132236 9 7 0 1.997931 7.560879 8.463071 10 7 0 -0.378128 9.333456 15.473754 11 6 0 4.788765 6.154004 1.278565 12 6 0 5.507855 7.904630 2.176471 13 6 0 4.926009 7.282657 4.570377 14 6 0 3.512202 7.014279 5.047838 15 6 0 2.368008 8.059439 4.894668 16 6 0 1.028977 7.536581 4.524544 17 6 0 0.066004 8.367248 4.091759 18 6 0 0.253769 9.801231 4.223476 19 6 0 1.529033 10.218313 4.190889 20 6 0 2.573815 9.416441 4.354465 21 6 0 3.002729 7.645492 6.275483 22 6 0 2.250055 6.954626 7.342507 23 6 0 1.027955 5.509992 8.861643 24 6 0 1.304054 6.757412 9.341820 25 6 0 0.936608 7.294632 10.664804 26 6 0 0.277944 6.507735 11.616047 27 6 0 -0.062691 7.026685 12.851986 28 6 0 0.254658 8.353426 13.159950 29 6 0 0.914038 9.148907 12.219124 30 6 0 1.249447 8.619945 10.985032 31 6 0 -0.095668 8.895261 14.440527 32 1 0 4.523576 5.417889 0.533132 33 1 0 5.928216 8.876916 2.386374 34 1 0 0.833270 6.477143 4.618978 35 1 0 -0.595362 10.412647 4.522088 36 1 0 3.602343 8.451568 6.684567 37 1 0 0.501100 4.701001 9.344861 38 1 0 0.027774 5.476417 11.395789 39 1 0 -0.572701 6.409243 13.582282 40 1 0 1.160006 10.177143 12.458497 41 1 0 1.760157 9.229306 10.250420 42 1 0 5.260223 8.287209 4.809721 43 1 0 5.579827 6.559007 5.063264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.192626 0.000000 3 F 5.975267 5.273823 0.000000 4 O 2.847987 4.937308 4.210436 0.000000 5 H 3.745836 5.171684 4.315630 0.981268 0.000000 6 N 7.580904 7.105802 4.067977 4.774772 4.045895 7 N 5.573339 6.138718 4.066218 2.726409 1.891781 8 N 5.630885 6.251047 2.999054 2.927583 2.468385 9 N 2.562081 5.678450 5.389516 4.201647 5.168486 10 N 9.352347 11.839651 12.337417 11.744924 12.724844 11 C 6.819051 6.659794 4.530434 3.982654 3.107171 12 C 6.896296 6.835515 3.023912 4.216603 3.705176 13 C 4.679407 6.157940 2.787589 2.414073 2.471265 14 C 3.361734 4.916507 2.977343 1.381292 1.916567 15 C 3.701426 3.699404 2.428672 2.479741 2.965900 16 C 3.589205 2.337883 3.595444 2.811203 3.213361 17 C 4.685751 1.342678 3.981128 4.135501 4.437441 18 C 5.601644 2.406771 3.562788 5.050518 5.383522 19 C 5.792381 3.565791 2.342339 4.841566 5.136976 20 C 5.117190 4.061303 1.354277 3.793471 4.081078 21 C 2.871324 4.864937 3.282536 2.403917 3.220883 22 C 1.744436 5.035696 4.708655 2.908747 3.877598 23 C 1.715577 6.050773 7.100795 4.514583 5.441994 24 C 2.542776 6.214527 6.708721 4.944234 5.920530 25 C 3.988823 7.250599 7.764598 6.397601 7.376594 26 C 4.706125 8.118206 9.098377 7.368075 8.333211 27 C 6.079645 9.211710 10.143262 8.698155 9.669930 28 C 6.767594 9.528114 10.036783 9.166609 10.146752 29 C 6.298235 8.808426 8.851095 8.415063 9.386005 30 C 4.983179 7.658484 7.637984 7.032400 8.002726 31 C 8.197399 10.791682 11.294608 10.592664 11.572738 32 H 7.328873 6.973187 5.504982 4.564401 3.610127 33 H 7.406573 7.268443 2.734465 4.909567 4.551318 34 H 3.012261 2.589441 4.467797 2.436412 2.843020 35 H 6.212764 2.684945 4.493230 6.016946 6.402744 36 H 3.738443 5.610233 3.097785 3.330478 4.065429 37 H 2.446972 6.655934 8.134109 5.284352 6.155963 38 H 4.431945 8.110273 9.431900 7.228435 8.160947 39 H 6.776441 9.965288 11.156129 9.492468 10.451476 40 H 7.122241 9.295028 8.993891 9.028363 9.981661 41 H 4.916021 7.246344 6.715477 6.578922 7.522101 42 H 5.283671 6.504394 2.260731 3.353361 3.507568 43 H 4.675485 6.982955 3.830962 2.604882 2.688886 6 7 8 9 10 6 N 0.000000 7 N 2.245521 0.000000 8 N 2.183511 1.356082 0.000000 9 N 8.204926 6.627802 6.147119 0.000000 10 N 15.712798 14.227958 13.656027 7.611659 0.000000 11 C 1.353591 1.318994 2.093840 7.834870 15.437263 12 C 1.320278 2.198557 1.340522 7.208265 14.611779 13 C 3.608270 2.432368 1.453127 4.878946 12.297287 14 C 4.477832 2.894746 2.441640 3.775660 11.367188 15 C 4.983437 3.825897 3.328963 3.622019 11.003701 16 C 5.609022 4.333791 4.253075 4.056040 11.184538 17 C 6.238612 5.319942 5.206636 4.846746 11.431562 18 C 6.542558 6.002518 5.589859 5.102495 11.277716 19 C 5.777112 5.472809 4.802585 5.053055 11.477076 20 C 4.849109 4.369165 3.587091 4.544822 11.504758 21 C 5.802815 4.363730 3.776700 2.408801 9.944225 22 C 7.091195 5.399946 5.043890 1.298758 8.870364 23 C 9.177502 7.234388 7.163622 2.303443 7.766335 24 C 9.310545 7.561517 7.246518 1.378123 6.860492 25 C 10.645591 8.974151 8.572221 2.458641 5.386217 26 C 11.815716 10.028812 9.738974 3.742822 4.826700 27 C 13.053845 11.329284 10.970464 4.877919 3.506331 28 C 13.243334 11.685190 11.174683 5.072258 2.591248 29 C 12.218782 10.802282 10.181559 4.219548 3.506618 30 C 10.889825 9.431497 8.844528 2.835866 4.827704 31 C 14.604829 13.090051 12.542458 6.472535 1.157306 32 H 2.151103 2.100869 3.135501 8.593907 16.204338 33 H 2.148870 3.227699 2.129700 7.355634 14.534715 34 H 5.880336 4.285187 4.489708 4.160285 11.289471 35 H 7.592081 7.085985 6.669895 5.512631 11.006854 36 H 6.067818 4.910142 4.058236 2.555493 9.688740 37 H 10.027000 8.002298 8.049932 3.346185 7.732788 38 H 11.847739 9.938577 9.791781 4.102113 5.627726 39 H 13.958391 12.163526 11.874335 5.843007 3.488057 40 H 12.545038 11.280634 10.553842 4.848751 3.488472 41 H 10.120323 8.809843 8.115325 2.456583 5.645027 42 H 3.936755 3.310459 2.069282 4.951472 12.108147 43 H 4.150409 2.767371 2.080753 5.039089 12.311502 11 12 13 14 15 11 C 0.000000 12 C 2.094760 0.000000 13 C 3.482631 2.540902 0.000000 14 C 4.071500 3.608339 1.516195 0.000000 15 C 4.750469 4.155864 2.692940 1.557242 0.000000 16 C 5.155959 5.070430 3.905565 2.590954 1.484377 17 C 5.925958 5.787580 5.002505 3.823728 2.457362 18 C 6.522343 5.949180 5.319152 4.366241 2.820345 19 C 5.968760 5.024145 4.505722 3.864344 2.420727 20 C 5.001066 3.954468 3.183154 2.670528 1.475002 21 C 5.512137 4.810895 2.595773 1.471429 1.575079 22 C 6.622495 6.180914 3.866916 2.619557 2.688204 23 C 8.488906 8.396150 6.062354 4.793691 4.902277 24 C 8.804738 8.386315 6.013411 4.835305 4.754412 25 C 10.209879 9.660238 7.284058 6.185675 5.994022 26 C 11.284333 10.881585 8.476230 7.338826 7.207849 27 C 12.579439 12.073458 9.671489 8.583981 8.384139 28 C 12.905925 12.183362 9.836099 8.843713 8.536250 29 C 11.986609 11.113337 8.836409 7.920507 7.546431 30 C 10.621824 9.810018 7.513537 6.553510 6.217546 31 C 14.304175 13.519907 11.190960 10.236084 9.894025 32 H 1.080676 3.138988 4.465272 4.894274 5.535997 33 H 3.152751 1.079862 2.883739 4.048449 4.431127 34 H 5.187362 5.464001 4.171537 2.765703 2.221505 35 H 7.592451 7.002951 6.347023 5.356996 3.802363 36 H 5.992600 4.924738 2.754677 2.180093 2.209318 37 H 9.249888 9.312178 7.002890 5.734317 5.879513 38 H 11.201981 10.996515 8.593105 7.402887 7.376535 39 H 13.423558 13.011605 10.593068 9.480993 9.319096 40 H 12.423544 11.392461 9.207783 8.393712 7.947041 41 H 9.956111 8.999370 6.787853 5.919701 5.515628 42 H 4.152337 2.672395 1.085408 2.175461 2.902413 43 H 3.887642 3.185822 1.092742 2.117211 3.549015 16 17 18 19 20 16 C 0.000000 17 C 1.343364 0.000000 18 C 2.412515 1.452209 0.000000 19 C 2.748285 2.361508 1.342132 0.000000 20 C 2.439125 2.731106 2.355385 1.327149 0.000000 21 C 2.640710 3.730139 4.051509 3.624461 2.647742 22 C 3.125799 4.163285 4.670832 4.593933 3.885068 23 C 4.787222 5.642788 6.366058 6.650963 6.161549 24 C 4.887629 5.629163 6.046932 6.209714 5.792793 25 C 6.145718 6.716649 6.945503 7.128145 6.855866 26 C 7.204997 7.753555 8.093071 8.394437 8.152433 27 C 8.414156 8.863140 9.069148 9.366679 9.212489 28 C 8.708446 9.070163 9.052995 9.249102 9.167609 29 C 7.862529 8.208788 8.049340 8.122463 8.042344 30 C 6.554402 6.998686 6.935810 6.985222 6.808287 31 C 10.071621 10.363491 10.263091 10.461606 10.446359 32 H 5.712482 6.421254 7.145879 6.737251 5.864518 33 H 5.510972 6.126469 6.035615 4.940489 3.926382 34 H 1.081493 2.106930 3.397323 3.829321 3.426214 35 H 3.303065 2.192315 1.088128 2.158823 3.326291 36 H 3.482113 4.385823 4.369382 3.693024 2.723641 37 H 5.617350 6.420728 7.232020 7.619764 7.171860 38 H 7.242975 7.855394 8.378375 8.754995 8.460872 39 H 9.267085 9.711423 9.988788 10.350099 10.202765 40 H 8.362855 8.629882 8.293260 8.275942 8.261529 41 H 6.015447 6.445340 6.238619 6.144060 5.954775 42 H 4.306764 5.244214 5.263129 4.246633 2.949442 43 H 4.685735 5.883519 6.291594 5.528154 4.207545 21 22 23 24 25 21 C 0.000000 22 C 1.477280 0.000000 23 C 3.892084 2.426576 0.000000 24 C 3.616159 2.220600 1.364865 0.000000 25 C 4.863959 3.588649 2.538636 1.474418 0.000000 26 C 6.102505 4.727798 3.024028 2.507458 1.399253 27 C 7.282178 5.975646 4.405985 3.776475 2.419537 28 C 7.446406 6.307210 5.211386 4.269263 2.794970 29 C 6.476863 5.511914 4.952510 3.761680 2.419660 30 C 5.118927 4.128255 3.772221 2.484383 1.398882 31 C 8.822128 7.723365 6.621670 5.703195 4.228912 32 H 6.344272 7.341529 9.032827 9.473787 10.910512 33 H 5.019965 6.464312 8.790782 8.617042 9.795518 34 H 2.969108 3.106908 4.355857 4.754516 6.101718 35 H 4.865984 5.292360 6.745586 6.340217 7.057047 36 H 1.084732 2.121887 4.474372 3.900422 4.928177 37 H 4.934497 3.485268 1.079602 2.207616 2.942591 38 H 6.306566 4.853115 2.724589 2.736535 2.160145 39 H 8.228081 6.870239 5.065094 4.650263 3.402000 40 H 6.930697 6.143792 5.893818 4.629146 3.402369 41 H 4.455623 3.724262 4.037093 2.672797 2.143107 42 H 2.767045 4.153540 6.484065 6.207373 7.345804 43 H 3.048173 4.054485 6.020603 6.052077 7.312856 26 27 28 29 30 26 C 0.000000 27 C 1.383071 0.000000 28 C 2.406398 1.398497 0.000000 29 C 2.782823 2.420400 1.397399 0.000000 30 C 2.409031 2.783110 2.406430 1.383937 0.000000 31 C 3.717197 2.452779 1.433942 2.453258 3.718277 32 H 11.918228 13.242970 13.648355 12.787168 11.411192 33 H 11.078152 12.200138 12.187422 11.040785 9.792540 34 H 7.019137 8.299829 8.763756 8.056491 6.729892 35 H 8.144646 9.007535 8.920515 7.944790 6.956059 36 H 6.256965 7.314357 7.290214 6.192301 4.904943 37 H 2.910735 4.245774 5.287329 5.311852 4.313735 38 H 1.083843 2.128855 3.382443 3.866591 3.397496 39 H 2.144616 1.083825 2.154700 3.402109 3.866928 40 H 3.866821 3.402235 2.153517 1.084006 2.145685 41 H 3.386567 3.865547 3.391026 2.144336 1.082497 42 H 8.620655 9.726271 9.735830 8.633139 7.370990 43 H 8.429208 9.629170 9.855642 8.926561 7.620170 31 32 33 34 35 31 C 0.000000 32 H 15.061380 0.000000 33 H 13.475538 4.168019 0.000000 34 H 10.157413 5.606650 6.058210 0.000000 35 H 10.046273 8.189194 7.033976 4.187907 0.000000 36 H 8.603898 6.920407 4.905616 3.979041 5.113010 37 H 6.626746 9.712920 9.762807 5.059544 7.555413 38 H 4.579756 11.756402 11.293723 6.897495 8.485425 39 H 2.672906 14.044043 13.179518 9.073157 9.905295 40 H 2.673646 13.273223 11.219362 8.674953 8.131628 41 H 4.594852 10.797642 8.907307 6.336139 6.305757 42 H 11.036653 5.202390 2.581973 4.786505 6.236032 43 H 11.207247 4.789564 3.558064 4.768008 7.299067 36 37 38 39 40 36 H 0.000000 37 H 5.546316 0.000000 38 H 6.620021 2.243126 0.000000 39 H 8.317485 4.693280 2.451833 0.000000 40 H 6.502376 6.333800 4.950568 4.296770 0.000000 41 H 4.088256 4.786524 4.289195 4.949371 2.476728 42 H 2.508112 7.488500 8.868786 10.700821 8.881858 43 H 3.181329 6.897661 8.491064 10.509504 9.344260 41 42 43 41 H 0.000000 42 H 6.537523 0.000000 43 H 6.973303 1.775701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174735 0.0636574 0.0615034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.4976055237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.011364 -0.004224 0.003583 Rot= 1.000000 0.000096 -0.000061 -0.000520 Ang= 0.06 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1282. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2326 1844. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1282. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2517 1761. Error on total polarization charges = 0.00872 SCF Done: E(RCAM-B3LYP) = -1754.11583129 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000404540 -0.000401196 -0.000048349 2 9 -0.000632457 -0.000367517 -0.000011742 3 9 -0.000215196 -0.000918263 0.000261277 4 8 -0.000097283 0.000302217 0.001134174 5 1 0.000091738 -0.000052529 -0.000300019 6 7 0.000427777 0.000286871 -0.001456442 7 7 -0.000359135 0.000221514 0.000458884 8 7 0.000217856 -0.000676235 -0.001127771 9 7 -0.000007281 0.000061755 0.000549374 10 7 -0.000041686 0.000012378 0.000153615 11 6 0.000779715 0.001309430 0.000992849 12 6 -0.000960958 -0.000797604 0.000351257 13 6 -0.000496010 -0.000083687 0.000019739 14 6 0.000057240 -0.001126322 0.000273471 15 6 -0.000364425 0.001977177 -0.000924571 16 6 0.000111983 -0.000482080 0.000048604 17 6 0.000774632 0.001103880 0.000353387 18 6 -0.000667177 -0.001696398 -0.000309926 19 6 0.000197566 0.002768192 -0.000122692 20 6 0.000833422 -0.001964452 0.000463632 21 6 0.000194338 -0.000723097 0.000335244 22 6 -0.000622485 -0.000229717 -0.000098700 23 6 -0.000086395 0.000286477 -0.000272880 24 6 0.000276716 0.000293424 -0.000124756 25 6 0.000097934 0.000285334 0.000013277 26 6 0.000041187 -0.000049665 -0.000206499 27 6 -0.000056095 0.000173734 0.000294577 28 6 -0.000035231 -0.000181067 -0.000009395 29 6 -0.000071191 0.000237576 0.000323937 30 6 -0.000031120 -0.000503473 -0.000249274 31 6 0.000059881 0.000036278 -0.000208736 32 1 0.000033605 0.000128272 0.000090401 33 1 0.000076829 -0.000024653 -0.000090407 34 1 0.000000531 0.000091094 -0.000082056 35 1 0.000023861 0.000045620 -0.000082725 36 1 0.000030945 0.000082801 -0.000172079 37 1 0.000035251 -0.000017173 -0.000182872 38 1 -0.000001630 0.000058695 0.000025584 39 1 0.000022342 0.000035450 -0.000023985 40 1 -0.000014415 -0.000078703 -0.000016989 41 1 0.000015174 0.000031998 -0.000016408 42 1 -0.000177828 0.000393614 -0.000196045 43 1 0.000132937 0.000150051 0.000192038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002768192 RMS 0.000560439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691294 RMS 0.000417361 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.04D-04 DEPred=-2.58D-04 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 5.0454D-01 2.1333D-01 Trust test= 7.89D-01 RLast= 7.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00549 0.00990 0.01064 0.01105 0.01216 Eigenvalues --- 0.01434 0.01583 0.01632 0.01633 0.01641 Eigenvalues --- 0.01720 0.01797 0.01803 0.01908 0.01938 Eigenvalues --- 0.02032 0.02115 0.02123 0.02124 0.02173 Eigenvalues --- 0.02178 0.02184 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02287 0.02397 0.02503 Eigenvalues --- 0.02516 0.02520 0.02551 0.02583 0.02600 Eigenvalues --- 0.02745 0.02842 0.04526 0.04569 0.05058 Eigenvalues --- 0.05648 0.09122 0.09208 0.11215 0.12631 Eigenvalues --- 0.14751 0.15735 0.15919 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.17595 0.19705 0.20474 0.21641 Eigenvalues --- 0.22050 0.22176 0.22725 0.22961 0.23296 Eigenvalues --- 0.23472 0.23836 0.23973 0.24229 0.24440 Eigenvalues --- 0.24582 0.24888 0.24959 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.30311 0.30363 0.30568 Eigenvalues --- 0.30884 0.32377 0.33266 0.34090 0.34618 Eigenvalues --- 0.34888 0.34998 0.35228 0.35307 0.35392 Eigenvalues --- 0.35458 0.35471 0.35537 0.35681 0.35798 Eigenvalues --- 0.35915 0.35973 0.35990 0.36416 0.37882 Eigenvalues --- 0.40350 0.42115 0.42733 0.45971 0.46095 Eigenvalues --- 0.47038 0.47202 0.48014 0.48500 0.48851 Eigenvalues --- 0.49881 0.50299 0.51727 0.52108 0.53619 Eigenvalues --- 0.55176 0.55263 0.56694 0.58718 0.60250 Eigenvalues --- 0.62107 0.64810 1.27953 RFO step: Lambda=-1.82961593D-04 EMin= 5.49102123D-03 Quartic linear search produced a step of -0.17065. Iteration 1 RMS(Cart)= 0.02612972 RMS(Int)= 0.00015070 Iteration 2 RMS(Cart)= 0.00033177 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29651 -0.00009 0.00002 -0.00025 -0.00023 3.29627 R2 3.24197 -0.00007 0.00030 -0.00113 -0.00083 3.24114 R3 2.53729 0.00070 -0.00065 0.00303 0.00238 2.53967 R4 2.55921 -0.00050 0.00054 -0.00244 -0.00190 2.55731 R5 1.85433 0.00032 0.00091 -0.00229 -0.00138 1.85295 R6 2.61026 -0.00034 0.00002 -0.00066 -0.00063 2.60963 R7 2.55792 -0.00036 -0.00050 0.00102 0.00052 2.55844 R8 2.49496 -0.00017 -0.00092 0.00264 0.00172 2.49668 R9 2.56262 -0.00115 -0.00015 -0.00134 -0.00148 2.56114 R10 2.49254 0.00030 0.00019 -0.00017 0.00002 2.49255 R11 2.53322 -0.00002 0.00071 -0.00224 -0.00153 2.53168 R12 2.74601 0.00073 -0.00023 0.00231 0.00208 2.74809 R13 2.45430 0.00026 -0.00024 0.00106 0.00083 2.45512 R14 2.60428 -0.00050 -0.00050 0.00070 0.00020 2.60448 R15 2.18699 0.00015 -0.00188 0.00592 0.00403 2.19103 R16 2.04218 -0.00016 0.00003 -0.00046 -0.00043 2.04175 R17 2.04064 -0.00001 0.00010 -0.00034 -0.00023 2.04041 R18 2.86519 0.00010 0.00011 -0.00006 0.00005 2.86524 R19 2.05112 0.00027 0.00027 -0.00021 0.00006 2.05119 R20 2.06498 0.00007 0.00041 -0.00110 -0.00069 2.06429 R21 2.94276 -0.00046 -0.00083 0.00230 0.00147 2.94423 R22 2.78060 -0.00013 0.00050 -0.00210 -0.00159 2.77901 R23 2.80507 -0.00035 0.00049 -0.00266 -0.00217 2.80290 R24 2.78735 -0.00147 0.00029 -0.00452 -0.00423 2.78312 R25 2.97647 0.00069 -0.00024 0.00210 0.00184 2.97831 R26 2.53859 0.00000 0.00007 -0.00026 -0.00019 2.53840 R27 2.04373 -0.00010 0.00005 -0.00038 -0.00033 2.04340 R28 2.74428 -0.00039 0.00035 -0.00172 -0.00137 2.74291 R29 2.53626 0.00115 -0.00054 0.00348 0.00294 2.53921 R30 2.05626 -0.00002 0.00010 -0.00033 -0.00024 2.05603 R31 2.50795 0.00140 -0.00059 0.00376 0.00318 2.51113 R32 2.79165 -0.00009 -0.00001 -0.00020 -0.00020 2.79145 R33 2.04985 0.00001 0.00022 -0.00065 -0.00043 2.04942 R34 2.57922 0.00021 0.00007 0.00010 0.00017 2.57939 R35 2.04015 -0.00009 0.00012 -0.00056 -0.00044 2.03971 R36 2.78625 0.00010 -0.00005 0.00037 0.00033 2.78657 R37 2.64420 0.00003 -0.00023 0.00078 0.00054 2.64475 R38 2.64350 -0.00029 -0.00030 0.00038 0.00008 2.64359 R39 2.61363 0.00027 0.00018 -0.00009 0.00009 2.61372 R40 2.04817 -0.00006 0.00027 -0.00098 -0.00071 2.04746 R41 2.64278 -0.00016 -0.00022 0.00040 0.00018 2.64296 R42 2.04813 -0.00005 0.00016 -0.00060 -0.00044 2.04769 R43 2.64070 -0.00006 -0.00013 0.00030 0.00017 2.64088 R44 2.70976 -0.00004 0.00018 -0.00063 -0.00045 2.70931 R45 2.61526 0.00031 0.00020 -0.00009 0.00011 2.61538 R46 2.04848 -0.00008 0.00014 -0.00061 -0.00048 2.04800 R47 2.04562 0.00004 0.00017 -0.00044 -0.00027 2.04535 A1 1.55442 -0.00041 -0.00074 0.00096 0.00021 1.55463 A2 1.87128 -0.00006 0.00012 -0.00069 -0.00057 1.87072 A3 1.80017 -0.00140 -0.00091 -0.00195 -0.00285 1.79732 A4 1.79790 -0.00067 -0.00080 -0.00003 -0.00083 1.79707 A5 1.90649 0.00004 -0.00030 0.00082 0.00052 1.90701 A6 2.09302 0.00093 -0.00010 0.00350 0.00339 2.09642 A7 2.28355 -0.00097 0.00040 -0.00435 -0.00396 2.27960 A8 1.95600 -0.00021 0.00004 -0.00085 -0.00081 1.95519 A9 1.99522 0.00120 0.00124 0.00058 0.00182 1.99704 A10 2.16059 -0.00062 -0.00084 0.00026 -0.00058 2.16000 A11 2.12738 -0.00058 -0.00040 -0.00083 -0.00124 2.12614 A12 1.92496 0.00083 0.00076 0.00058 0.00134 1.92629 A13 2.21322 -0.00052 -0.00077 0.00041 -0.00037 2.21285 A14 2.14499 -0.00031 0.00000 -0.00094 -0.00095 2.14404 A15 1.93053 0.00143 0.00091 0.00280 0.00369 1.93422 A16 1.89078 -0.00085 -0.00082 -0.00491 -0.00573 1.88505 A17 1.89906 0.00000 -0.00008 0.00539 0.00529 1.90435 A18 1.96222 -0.00058 -0.00073 -0.00326 -0.00399 1.95823 A19 1.87409 -0.00020 0.00032 0.00188 0.00218 1.87626 A20 1.90626 0.00022 0.00043 -0.00155 -0.00111 1.90515 A21 1.96816 0.00102 -0.00020 0.00581 0.00562 1.97378 A22 2.00663 0.00049 0.00159 -0.00046 0.00113 2.00775 A23 2.00383 -0.00040 -0.00070 -0.00032 -0.00102 2.00280 A24 2.13573 -0.00150 -0.00084 -0.00655 -0.00739 2.12835 A25 2.10559 -0.00048 0.00024 -0.00226 -0.00202 2.10357 A26 2.03860 0.00043 0.00030 0.00211 0.00241 2.04101 A27 2.15432 -0.00084 -0.00119 -0.00482 -0.00600 2.14833 A28 1.93757 0.00037 0.00022 0.00104 0.00125 1.93882 A29 2.08236 -0.00004 0.00053 -0.00090 -0.00038 2.08198 A30 2.10206 -0.00012 -0.00024 0.00279 0.00255 2.10462 A31 2.10501 -0.00036 -0.00016 -0.00146 -0.00163 2.10339 A32 2.07890 0.00022 0.00025 0.00041 0.00066 2.07956 A33 2.09919 0.00014 -0.00009 0.00107 0.00098 2.10017 A34 2.11196 -0.00037 0.00008 -0.00148 -0.00141 2.11055 A35 2.07408 -0.00000 0.00001 -0.00004 -0.00003 2.07405 A36 2.08138 0.00039 -0.00018 0.00194 0.00176 2.08313 A37 2.01254 0.00048 -0.00019 0.00316 0.00297 2.01551 A38 2.07013 -0.00019 -0.00011 -0.00069 -0.00080 2.06933 A39 2.18160 -0.00029 -0.00017 -0.00101 -0.00118 2.18043 A40 2.16188 -0.00169 0.00089 -0.00767 -0.00677 2.15511 A41 2.06322 -0.00152 -0.00056 -0.00360 -0.00416 2.05906 A42 2.12481 0.00058 0.00089 -0.00119 -0.00030 2.12451 A43 2.08422 0.00093 -0.00065 0.00487 0.00422 2.08845 A44 2.18758 0.00057 0.00003 -0.00021 -0.00018 2.18740 A45 2.02866 -0.00061 0.00060 -0.00168 -0.00108 2.02758 A46 2.15411 0.00082 0.00091 -0.00195 -0.00104 2.15308 A47 1.93700 -0.00081 -0.00046 -0.00095 -0.00141 1.93559 A48 1.93560 0.00010 -0.00053 0.00250 0.00197 1.93757 A49 1.98760 0.00039 0.00054 -0.00037 0.00016 1.98777 A50 2.19663 -0.00024 0.00002 -0.00091 -0.00089 2.19574 A51 2.09878 -0.00015 -0.00057 0.00120 0.00063 2.09942 A52 1.93306 0.00034 0.00059 -0.00069 -0.00011 1.93295 A53 2.10276 -0.00033 -0.00001 -0.00140 -0.00141 2.10135 A54 2.24736 -0.00000 -0.00058 0.00208 0.00150 2.24885 A55 1.99366 -0.00011 -0.00044 0.00089 0.00044 1.99410 A56 2.07739 -0.00006 -0.00026 0.00066 0.00040 2.07779 A57 2.21214 0.00017 0.00071 -0.00155 -0.00085 2.21129 A58 2.12047 0.00012 0.00056 -0.00133 -0.00077 2.11970 A59 2.08848 -0.00004 -0.00023 0.00061 0.00038 2.08886 A60 2.07424 -0.00008 -0.00033 0.00071 0.00039 2.07462 A61 2.10880 0.00005 0.00021 -0.00047 -0.00026 2.10854 A62 2.10089 -0.00001 -0.00037 0.00116 0.00079 2.10168 A63 2.07349 -0.00004 0.00016 -0.00069 -0.00052 2.07296 A64 2.09077 -0.00001 0.00035 -0.00111 -0.00077 2.09001 A65 2.09933 0.00002 0.00034 -0.00098 -0.00064 2.09869 A66 2.09308 -0.00001 -0.00069 0.00210 0.00141 2.09448 A67 2.09308 -0.00002 -0.00077 0.00235 0.00157 2.09466 A68 2.09404 0.00005 0.00031 -0.00081 -0.00050 2.09354 A69 2.09606 -0.00003 0.00046 -0.00154 -0.00107 2.09499 A70 2.09111 -0.00002 0.00059 -0.00191 -0.00132 2.08979 A71 2.09251 0.00001 -0.00074 0.00233 0.00159 2.09410 A72 2.09957 0.00001 0.00015 -0.00042 -0.00027 2.09930 A73 2.10836 0.00008 -0.00005 0.00043 0.00039 2.10875 A74 2.07542 -0.00003 -0.00056 0.00165 0.00109 2.07651 A75 2.09941 -0.00006 0.00060 -0.00208 -0.00148 2.09793 A76 3.14243 -0.00010 -0.00029 -0.00417 -0.00447 3.13797 A77 3.14146 0.00003 0.00010 0.00112 0.00122 3.14268 D1 0.00662 0.00022 0.00112 0.00648 0.00760 0.01422 D2 3.12839 0.00011 0.00067 0.00209 0.00276 3.13116 D3 -0.00665 -0.00019 -0.00095 -0.00615 -0.00709 -0.01374 D4 3.13761 -0.00007 -0.00055 -0.00204 -0.00260 3.13501 D5 -0.79960 0.00017 0.00013 0.00064 0.00077 -0.79883 D6 1.76100 -0.00034 0.00064 -0.00344 -0.00280 1.75820 D7 2.98056 0.00016 0.00090 -0.00284 -0.00194 2.97862 D8 -0.00891 0.00003 0.00001 0.00104 0.00105 -0.00786 D9 3.13514 -0.00006 -0.00032 -0.00156 -0.00188 3.13326 D10 0.00661 0.00009 0.00058 0.00168 0.00225 0.00886 D11 -3.12780 -0.00009 0.00137 -0.00673 -0.00537 -3.13317 D12 -0.00280 0.00018 0.00090 0.00407 0.00497 0.00217 D13 3.12394 0.00011 0.00070 0.00195 0.00265 3.12658 D14 0.00737 -0.00013 -0.00057 -0.00318 -0.00374 0.00362 D15 -3.13663 -0.00004 -0.00024 -0.00063 -0.00087 -3.13751 D16 -0.00258 -0.00018 -0.00097 -0.00375 -0.00473 -0.00730 D17 3.13216 -0.00001 -0.00173 0.00427 0.00254 3.13470 D18 -3.12715 -0.00013 -0.00074 -0.00142 -0.00217 -3.12932 D19 0.00759 0.00004 -0.00150 0.00660 0.00510 0.01269 D20 -0.88641 -0.00029 -0.00281 0.00350 0.00068 -0.88573 D21 -3.04439 0.00008 -0.00194 0.00906 0.00712 -3.03727 D22 1.16822 0.00030 -0.00194 0.01067 0.00874 1.17696 D23 2.23664 -0.00036 -0.00307 0.00093 -0.00215 2.23449 D24 0.07866 0.00001 -0.00219 0.00649 0.00429 0.08295 D25 -1.99191 0.00022 -0.00220 0.00810 0.00591 -1.98600 D26 -0.00464 -0.00018 -0.00097 -0.00491 -0.00587 -0.01051 D27 -3.12764 -0.00008 -0.00055 -0.00076 -0.00131 -3.12895 D28 -0.00068 0.00002 0.00021 0.00000 0.00021 -0.00047 D29 -3.14125 0.00005 0.00035 0.00168 0.00203 -3.13922 D30 1.13370 0.00061 0.00168 0.02510 0.02678 1.16048 D31 -1.37798 0.00032 0.00020 0.02677 0.02697 -1.35101 D32 -2.68794 0.00070 0.00046 0.02986 0.03032 -2.65763 D33 -3.03327 0.00013 0.00077 0.01854 0.01931 -3.01396 D34 0.73825 -0.00016 -0.00072 0.02021 0.01949 0.75774 D35 -0.57172 0.00023 -0.00045 0.02330 0.02284 -0.54888 D36 -0.93618 -0.00008 0.00108 0.01590 0.01697 -0.91921 D37 2.83533 -0.00037 -0.00041 0.01756 0.01716 2.85249 D38 1.52537 0.00002 -0.00015 0.02065 0.02050 1.54587 D39 -0.04299 -0.00022 -0.00209 0.00281 0.00073 -0.04227 D40 -2.56650 -0.00031 -0.00100 0.00535 0.00436 -2.56214 D41 2.45611 0.00022 -0.00117 0.00309 0.00192 2.45802 D42 -0.06740 0.00013 -0.00008 0.00563 0.00555 -0.06185 D43 0.10398 -0.00018 -0.00119 -0.00177 -0.00297 0.10101 D44 2.66654 -0.00006 -0.00115 0.00020 -0.00095 2.66559 D45 -2.34468 -0.00079 -0.00014 -0.00880 -0.00894 -2.35362 D46 0.21788 -0.00066 -0.00010 -0.00683 -0.00692 0.21096 D47 -2.88891 0.00025 0.00098 0.00455 0.00553 -2.88338 D48 0.26544 0.00021 0.00108 0.00390 0.00499 0.27043 D49 -0.29187 -0.00009 -0.00048 0.00021 -0.00027 -0.29214 D50 2.86248 -0.00014 -0.00038 -0.00043 -0.00080 2.86167 D51 2.27267 0.00022 0.00026 0.00589 0.00615 2.27882 D52 -0.85617 0.00017 0.00036 0.00525 0.00561 -0.85056 D53 0.09186 0.00026 0.00104 -0.00212 -0.00107 0.09080 D54 3.07793 0.00024 -0.00105 -0.00169 -0.00273 3.07521 D55 -2.46249 0.00013 0.00202 -0.00018 0.00184 -2.46065 D56 0.52358 0.00010 -0.00007 0.00025 0.00018 0.52376 D57 1.26359 -0.00022 0.00098 -0.00453 -0.00356 1.26002 D58 -2.03353 -0.00024 -0.00111 -0.00410 -0.00522 -2.03875 D59 -0.19586 0.00022 0.00066 0.00182 0.00248 -0.19338 D60 -2.55742 0.00012 0.00108 0.00119 0.00226 -2.55515 D61 2.31382 0.00072 0.00165 0.00730 0.00895 2.32278 D62 -0.04773 0.00062 0.00206 0.00667 0.00873 -0.03900 D63 3.13344 0.00008 0.00101 -0.00017 0.00083 3.13427 D64 -0.20025 0.00018 0.00043 0.00237 0.00280 -0.19745 D65 -0.02106 0.00013 0.00090 0.00047 0.00138 -0.01968 D66 2.92844 0.00023 0.00033 0.00302 0.00334 2.93178 D67 -2.82397 -0.00006 -0.00055 -0.00127 -0.00182 -2.82579 D68 0.51492 -0.00005 0.00180 -0.00867 -0.00687 0.50805 D69 0.50553 -0.00012 0.00000 -0.00359 -0.00359 0.50194 D70 -2.43877 -0.00010 0.00236 -0.01099 -0.00863 -2.44741 D71 -0.27762 0.00005 -0.00054 0.00359 0.00305 -0.27457 D72 2.65234 0.00005 -0.00306 0.01162 0.00855 2.66089 D73 2.73199 -0.00016 -0.00175 -0.00134 -0.00308 2.72891 D74 -0.24841 0.00005 0.00057 -0.00159 -0.00102 -0.24943 D75 -0.13678 -0.00002 -0.00008 0.00865 0.00857 -0.12821 D76 2.98384 -0.00013 -0.00054 0.00398 0.00344 2.98728 D77 1.19595 0.00031 -0.00004 0.00856 0.00852 1.20447 D78 -1.96662 0.00020 -0.00050 0.00389 0.00339 -1.96323 D79 -2.72516 0.00006 -0.00043 0.00789 0.00746 -2.71770 D80 0.39546 -0.00004 -0.00089 0.00322 0.00233 0.39779 D81 0.00565 0.00014 0.00064 0.00488 0.00552 0.01117 D82 -3.13705 0.00011 0.00048 0.00305 0.00353 -3.13352 D83 -3.13889 0.00001 0.00021 0.00034 0.00054 -3.13834 D84 0.00160 -0.00002 0.00005 -0.00149 -0.00144 0.00015 D85 -3.09789 -0.00004 0.00031 -0.00387 -0.00356 -3.10145 D86 0.04379 -0.00004 0.00032 -0.00393 -0.00361 0.04019 D87 0.04486 -0.00001 0.00047 -0.00196 -0.00149 0.04337 D88 -3.09664 -0.00001 0.00048 -0.00202 -0.00154 -3.09818 D89 -3.13929 -0.00000 -0.00006 0.00005 -0.00001 -3.13929 D90 0.00505 -0.00000 0.00005 -0.00027 -0.00022 0.00483 D91 0.00222 -0.00000 -0.00007 0.00011 0.00004 0.00226 D92 -3.13663 -0.00000 0.00003 -0.00021 -0.00018 -3.13681 D93 3.14010 -0.00000 -0.00001 -0.00003 -0.00003 3.14007 D94 -0.00147 0.00000 0.00011 -0.00026 -0.00015 -0.00162 D95 -0.00141 -0.00000 0.00001 -0.00009 -0.00008 -0.00148 D96 3.14021 0.00000 0.00013 -0.00032 -0.00020 3.14001 D97 -0.00146 0.00000 0.00006 -0.00002 0.00005 -0.00142 D98 -3.14148 0.00000 0.00007 -0.00015 -0.00008 -3.14156 D99 3.13743 0.00000 -0.00004 0.00030 0.00026 3.13769 D100 -0.00259 0.00000 -0.00004 0.00017 0.00013 -0.00246 D101 -0.00013 -0.00000 0.00001 -0.00011 -0.00009 -0.00022 D102 -3.14073 -0.00000 0.00002 -0.00024 -0.00023 -3.14095 D103 3.13990 0.00000 0.00001 0.00002 0.00003 3.13993 D104 -0.00070 -0.00000 0.00001 -0.00012 -0.00010 -0.00080 D105 0.00093 -0.00000 -0.00008 0.00013 0.00005 0.00098 D106 -3.14130 0.00000 -0.00007 0.00026 0.00019 -3.14111 D107 3.14153 0.00000 -0.00008 0.00027 0.00019 -3.14147 D108 -0.00070 0.00000 -0.00008 0.00040 0.00032 -0.00039 D109 -0.00015 0.00000 0.00007 -0.00004 0.00003 -0.00012 D110 3.14142 0.00000 -0.00005 0.00021 0.00015 3.14158 D111 -3.14110 0.00000 0.00006 -0.00017 -0.00010 -3.14120 D112 0.00047 -0.00000 -0.00006 0.00008 0.00002 0.00049 Item Value Threshold Converged? Maximum Force 0.001691 0.000002 NO RMS Force 0.000417 0.000001 NO Maximum Displacement 0.154978 0.000006 NO RMS Displacement 0.026118 0.000004 NO Predicted change in Energy=-1.011697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663653 5.302203 7.292986 2 9 0 -1.141995 7.893164 3.756227 3 9 0 3.815202 9.682573 3.857875 4 8 0 3.128189 5.674302 4.884817 5 1 0 3.391987 5.409380 3.978351 6 7 0 5.365103 7.404268 0.990018 7 7 0 4.540136 5.990086 2.529139 8 7 0 5.014177 7.110656 3.126164 9 7 0 2.004058 7.553657 8.468228 10 7 0 -0.391621 9.351514 15.468699 11 6 0 4.770995 6.215885 1.250277 12 6 0 5.495280 7.940166 2.190602 13 6 0 4.925215 7.261647 4.569792 14 6 0 3.514552 6.989234 5.054289 15 6 0 2.372443 8.037380 4.898081 16 6 0 1.030551 7.520031 4.535257 17 6 0 0.074046 8.354170 4.095176 18 6 0 0.272814 9.787537 4.208147 19 6 0 1.551613 10.198439 4.171613 20 6 0 2.588105 9.385123 4.344803 21 6 0 3.009578 7.626308 6.279757 22 6 0 2.256114 6.941819 7.350180 23 6 0 1.030083 5.505487 8.873797 24 6 0 1.307744 6.754504 9.349146 25 6 0 0.937040 7.297605 10.669009 26 6 0 0.271946 6.515253 11.619948 27 6 0 -0.071919 7.039034 12.853005 28 6 0 0.248901 8.365893 13.157278 29 6 0 0.914645 9.157318 12.217378 30 6 0 1.253002 8.622914 10.986371 31 6 0 -0.104781 8.913028 14.434409 32 1 0 4.500820 5.499900 0.487558 33 1 0 5.922200 8.903625 2.425805 34 1 0 0.827444 6.463158 4.640227 35 1 0 -0.573351 10.409190 4.493283 36 1 0 3.612402 8.432627 6.682999 37 1 0 0.501233 4.698800 9.358162 38 1 0 0.019003 5.484448 11.402310 39 1 0 -0.586751 6.425058 13.582490 40 1 0 1.163387 10.185289 12.453871 41 1 0 1.768670 9.229090 10.252803 42 1 0 5.259942 8.262476 4.823727 43 1 0 5.583145 6.531759 5.046949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205133 0.000000 3 F 5.967981 5.271254 0.000000 4 O 2.842992 4.942827 4.194381 0.000000 5 H 3.739710 5.174506 4.295789 0.980538 0.000000 6 N 7.605710 7.087543 3.977119 4.813110 4.099135 7 N 5.607279 6.116704 3.990680 2.764513 1.937958 8 N 5.644371 6.237608 2.930477 2.951767 2.500413 9 N 2.562443 5.675902 5.391464 4.199581 5.165585 10 N 9.352184 11.826743 12.353874 11.744339 12.723372 11 C 6.855999 6.637507 4.441963 4.025172 3.161408 12 C 6.904675 6.819590 2.939122 4.242176 3.744966 13 C 4.678995 6.154002 2.756780 2.418307 2.476184 14 C 3.359116 4.917874 2.962410 1.380957 1.915360 15 C 3.703937 3.698095 2.422858 2.481020 2.965090 16 C 3.595087 2.337963 3.590225 2.815847 3.215800 17 C 4.697589 1.343938 3.977086 4.139204 4.437811 18 C 5.618620 2.407190 3.561211 5.052697 5.380549 19 C 5.807638 3.569645 2.342730 4.843766 5.134143 20 C 5.120218 4.060296 1.353271 3.788601 4.072720 21 C 2.870473 4.865693 3.277616 2.402135 3.218304 22 C 1.744311 5.036735 4.705176 2.906050 3.873991 23 C 1.715138 6.050492 7.096789 4.510267 5.436287 24 C 2.542370 6.211161 6.709321 4.940758 5.915984 25 C 3.988373 7.243178 7.769390 6.394772 7.372724 26 C 4.704353 8.107774 9.101449 7.363920 8.327762 27 C 6.078042 9.199238 10.149402 8.694550 9.665086 28 C 6.765918 9.515137 10.046445 9.163437 10.142616 29 C 6.298616 8.798803 8.863995 8.414132 9.384339 30 C 4.983658 7.651375 7.648739 7.031330 8.000900 31 C 8.195446 10.776804 11.305819 10.589435 11.568582 32 H 7.375802 6.946457 5.415151 4.609818 3.663788 33 H 7.402360 7.259057 2.664024 4.927654 4.584990 34 H 3.013999 2.589414 4.461324 2.444493 2.850510 35 H 6.238898 2.682721 4.493452 6.022778 6.402122 36 H 3.737548 5.609038 3.095936 3.328105 4.062479 37 H 2.445458 6.654761 8.128563 5.278571 6.148475 38 H 4.429969 8.100149 9.431536 7.223627 8.154619 39 H 6.773697 9.950833 11.160499 9.487567 10.445163 40 H 7.122466 9.285345 9.009772 9.027736 9.980501 41 H 4.918535 7.243077 6.729714 6.580280 7.522905 42 H 5.271978 6.500826 2.244286 3.353617 3.513414 43 H 4.681764 6.981898 3.803570 2.605442 2.683805 6 7 8 9 10 6 N 0.000000 7 N 2.247081 0.000000 8 N 2.184600 1.355297 0.000000 9 N 8.200157 6.644488 6.147741 0.000000 10 N 15.702352 14.249689 13.659512 7.614339 0.000000 11 C 1.353866 1.319003 2.092536 7.845024 15.448246 12 C 1.321188 2.197662 1.339710 7.193511 14.592990 13 C 3.609519 2.435040 1.454227 4.880188 12.305383 14 C 4.484986 2.902844 2.445667 3.775599 11.370949 15 C 4.962842 3.808174 3.313195 3.621553 11.004770 16 C 5.600935 4.322318 4.245281 4.051803 11.176630 17 C 6.208028 5.290305 5.185576 4.846581 11.426660 18 C 6.478251 5.953968 5.551297 5.112310 11.288561 19 C 5.698479 5.416570 4.755704 5.065617 11.494241 20 C 4.784360 4.316635 3.541766 4.549507 11.516117 21 C 5.794751 4.368863 3.772196 2.409514 9.948927 22 C 7.094458 5.418947 5.047547 1.299196 8.872851 23 C 9.195203 7.267049 7.175295 2.303935 7.765687 24 C 9.314472 7.585855 7.251896 1.378229 6.861576 25 C 10.644341 8.997187 8.576275 2.459171 5.387106 26 C 11.820577 10.056643 9.746160 3.743239 4.826756 27 C 13.054695 11.355771 10.976563 4.878605 3.505942 28 C 13.234141 11.705405 11.176168 5.072228 2.593141 29 C 12.203826 10.818387 10.180626 4.220743 3.509292 30 C 10.877572 9.447847 8.843994 2.836977 4.829793 31 C 14.592726 13.109321 12.543073 6.472280 1.159441 32 H 2.150830 2.099972 3.133738 8.610623 16.223609 33 H 2.149399 3.226374 2.128321 7.327014 14.497656 34 H 5.899159 4.297043 4.498931 4.150566 11.273177 35 H 7.521148 7.038046 6.630973 5.531482 11.027758 36 H 6.044793 4.907265 4.045202 2.558593 9.698715 37 H 10.050006 8.038390 8.063592 3.346741 7.731985 38 H 11.860958 9.971433 9.802597 4.102549 5.626574 39 H 13.962585 12.192241 11.881717 5.843090 3.487120 40 H 12.522318 11.291699 10.549316 4.849491 3.493196 41 H 10.102648 8.821970 8.112340 2.459104 5.646894 42 H 3.930001 3.308626 2.066110 4.938177 12.101306 43 H 4.155419 2.778604 2.085248 5.055620 12.339438 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.483760 2.538879 0.000000 14 C 4.080101 3.609468 1.516219 0.000000 15 C 4.730472 4.134247 2.688155 1.558019 0.000000 16 C 5.146146 5.060407 3.903379 2.592566 1.483229 17 C 5.892966 5.760952 4.995269 3.823614 2.455126 18 C 6.460598 5.895542 5.306199 4.365240 2.819132 19 C 5.895708 4.957490 4.490489 3.864097 2.423159 20 C 4.938135 3.896171 3.165732 2.664950 1.472766 21 C 5.512491 4.795665 2.593573 1.470589 1.576054 22 C 6.637802 6.173340 3.867421 2.618593 2.688229 23 C 8.521570 8.398258 6.064702 4.791944 4.900891 24 C 8.824733 8.377709 6.015440 4.834345 4.753034 25 C 10.226526 9.647476 7.287474 6.185768 5.992600 26 C 11.307570 10.873185 8.480255 7.338054 7.205030 27 C 12.599789 12.062030 9.676390 8.584009 8.381671 28 C 12.916987 12.164445 9.840335 8.844100 8.534149 29 C 11.991696 11.090532 8.841029 7.922748 7.546625 30 C 10.628339 9.789209 7.517359 6.555388 6.217980 31 C 14.313249 13.498812 11.195471 10.236562 9.891661 32 H 1.080448 3.137549 4.466375 4.903659 5.515569 33 H 3.151363 1.079738 2.878672 4.046060 4.411724 34 H 5.206199 5.474569 4.175438 2.769251 2.220740 35 H 7.527478 6.944544 6.336175 5.359270 3.803557 36 H 5.980866 4.895853 2.749603 2.178453 2.208993 37 H 9.288176 9.317771 7.004876 5.731448 5.877062 38 H 11.232996 10.994349 8.597247 7.401392 7.373000 39 H 13.447404 13.002375 10.597659 9.479936 9.315330 40 H 12.421414 11.364003 9.211826 8.396223 7.947660 41 H 9.956849 8.974855 6.791997 5.923648 5.518855 42 H 4.146944 2.663196 1.085441 2.172715 2.897213 43 H 3.895392 3.185914 1.092376 2.118588 3.549318 16 17 18 19 20 16 C 0.000000 17 C 1.343265 0.000000 18 C 2.413038 1.451486 0.000000 19 C 2.752747 2.364398 1.343690 0.000000 20 C 2.437379 2.728675 2.353972 1.328831 0.000000 21 C 2.640288 3.730887 4.056150 3.631224 2.648606 22 C 3.124120 4.165478 4.680167 4.604908 3.887447 23 C 4.783442 5.644840 6.377908 6.663808 6.163668 24 C 4.882253 5.628956 6.058073 6.223103 5.796803 25 C 6.138495 6.713893 6.955839 7.142036 6.861437 26 C 7.195687 7.748741 8.102015 8.407206 8.156500 27 C 8.404268 8.857226 9.077813 9.379992 9.217883 28 C 8.698604 9.063797 9.061380 9.262692 9.174444 29 C 7.855515 8.204987 8.059585 8.137812 8.051695 30 C 6.548489 6.996480 6.947046 7.000884 6.817176 31 C 10.060946 10.355870 10.270530 10.474774 10.453452 32 H 5.701540 6.384206 7.078322 6.659306 5.799291 33 H 5.503850 6.106522 5.989458 4.881232 3.876930 34 H 1.081320 2.107277 3.397912 3.833582 3.424191 35 H 3.304770 2.191055 1.088003 2.159481 3.326493 36 H 3.480170 4.384398 4.371902 3.697567 2.724628 37 H 5.612480 6.422090 7.243623 7.632144 7.172895 38 H 7.233480 7.850639 8.386714 8.766617 8.463093 39 H 9.255650 9.703981 9.996170 10.362220 10.206691 40 H 8.356177 8.625975 8.303210 8.291362 8.272066 41 H 6.012989 6.446209 6.251985 6.161787 5.966597 42 H 4.303741 5.237624 5.251304 4.233782 2.937417 43 H 4.686643 5.880240 6.285165 5.519421 4.195827 21 22 23 24 25 21 C 0.000000 22 C 1.477173 0.000000 23 C 3.891700 2.426440 0.000000 24 C 3.616273 2.220441 1.364953 0.000000 25 C 4.865079 3.589034 2.538332 1.474590 0.000000 26 C 6.103009 4.727558 3.022539 2.507321 1.399540 27 C 7.283413 5.975807 4.404573 3.776434 2.419648 28 C 7.447726 6.307082 5.209643 4.268441 2.793969 29 C 6.479821 5.513401 4.952649 3.762286 2.420017 30 C 5.121621 4.129674 3.772402 2.484845 1.398926 31 C 8.823448 7.723069 6.619642 5.702135 4.227673 32 H 6.347833 7.362976 9.076070 9.502500 10.935913 33 H 4.996784 6.445025 8.778198 8.593287 9.766347 34 H 2.966932 3.100654 4.345263 4.742308 6.087242 35 H 4.875787 5.309462 6.768029 6.361970 7.078335 36 H 1.084505 2.123007 4.476172 3.903317 4.932961 37 H 4.933424 3.484642 1.079368 2.208271 2.943134 38 H 6.306477 4.852665 2.723252 2.736673 2.160570 39 H 8.228396 6.869542 5.062761 4.649607 3.401713 40 H 6.933721 6.145064 5.893661 4.629302 3.402306 41 H 4.460253 3.727524 4.038860 2.674439 2.143704 42 H 2.754791 4.141266 6.472694 6.194616 7.333878 43 H 3.056322 4.067205 6.035593 6.069396 7.333510 26 27 28 29 30 26 C 0.000000 27 C 1.383119 0.000000 28 C 2.405989 1.398593 0.000000 29 C 2.783971 2.421665 1.397492 0.000000 30 C 2.409591 2.783597 2.405643 1.383998 0.000000 31 C 3.716509 2.452300 1.433705 2.452373 3.717083 32 H 11.951754 13.273400 13.668012 12.799454 11.424825 33 H 11.052691 12.170976 12.150720 11.000676 9.755179 34 H 7.001985 8.281920 8.746158 8.042345 6.717082 35 H 8.164964 9.027422 8.939574 7.965109 6.977574 36 H 6.261664 7.320197 7.296155 6.199388 4.911414 37 H 2.909940 4.244894 5.286259 5.312665 4.314498 38 H 1.083469 2.128267 3.381641 3.867362 3.397900 39 H 2.144077 1.083590 2.155449 3.403376 3.867182 40 H 3.867720 3.403558 2.154360 1.083755 2.145367 41 H 3.387356 3.865897 3.389806 2.143377 1.082352 42 H 8.609386 9.715701 9.724675 8.622553 7.359597 43 H 8.450647 9.652543 9.879051 8.950056 7.641977 31 32 33 34 35 31 C 0.000000 32 H 15.078980 0.000000 33 H 13.436188 4.166830 0.000000 34 H 10.138881 5.627275 6.067627 0.000000 35 H 10.063997 8.117522 6.980929 4.189868 0.000000 36 H 8.610028 6.911850 4.866283 3.975892 5.120760 37 H 6.625350 9.763507 9.753205 5.047601 7.578281 38 H 4.578658 11.799098 11.274580 6.880204 8.505211 39 H 2.673585 14.078939 13.152238 9.053477 9.924070 40 H 2.673841 13.277198 11.173678 8.661417 8.150911 41 H 4.592988 10.804236 8.866772 6.327503 6.328489 42 H 11.025819 5.197158 2.568986 4.787302 6.224538 43 H 11.231534 4.798354 3.551211 4.773554 7.296811 36 37 38 39 40 36 H 0.000000 37 H 5.547732 0.000000 38 H 6.623909 2.242394 0.000000 39 H 8.322631 4.691335 2.450484 0.000000 40 H 6.509413 6.334305 4.951091 4.298383 0.000000 41 H 4.095998 4.788560 4.290110 4.949487 2.474951 42 H 2.490027 7.477045 8.857914 10.689989 8.871194 43 H 3.189638 6.911738 8.511589 10.532543 9.367232 41 42 43 41 H 0.000000 42 H 6.526729 0.000000 43 H 6.994765 1.774731 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196289 0.0635880 0.0615120 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9727615552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.023430 -0.021334 0.014228 Rot= 1.000000 0.000453 -0.000078 -0.000829 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2333 1848. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2162 397. Error on total polarization charges = 0.00873 SCF Done: E(RCAM-B3LYP) = -1754.11582240 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000199265 -0.000165940 -0.000444964 2 9 0.000173343 0.000094217 0.000201425 3 9 -0.000120281 0.000734873 0.000246843 4 8 0.001028986 -0.000193585 -0.000541968 5 1 -0.000413672 0.000283309 -0.000320660 6 7 0.000144605 0.000395667 0.000186838 7 7 -0.000373022 -0.000714482 0.001406757 8 7 -0.000189340 -0.000927385 0.000033207 9 7 -0.000340727 -0.000219757 0.000085560 10 7 0.001279240 -0.001784129 -0.004559666 11 6 0.000132687 0.000927047 0.000735509 12 6 0.000529905 -0.000644227 -0.000936154 13 6 -0.000533271 0.000415161 -0.000775461 14 6 0.000064020 -0.000523453 -0.000006439 15 6 -0.000178915 0.000829637 -0.000511033 16 6 0.000122557 -0.000463498 0.000070153 17 6 -0.000102327 0.000523713 -0.000053467 18 6 0.000052834 -0.001102891 -0.000256588 19 6 0.000270509 0.001182945 0.000021447 20 6 -0.000669670 -0.000631104 0.000320687 21 6 0.000177613 -0.000282713 0.000400795 22 6 -0.000151643 -0.000260862 0.000484063 23 6 0.000559355 0.000215189 -0.000173176 24 6 -0.000010271 0.000503984 -0.000048499 25 6 0.000047131 0.000151614 -0.000015800 26 6 0.000176339 0.000420733 -0.000143644 27 6 0.000165002 0.000329012 -0.000136706 28 6 -0.000055750 0.000227605 0.000238400 29 6 -0.000179301 -0.000455418 0.000058148 30 6 -0.000023729 -0.000444573 -0.000181777 31 6 -0.001360497 0.001674793 0.004748038 32 1 0.000017684 0.000005217 -0.000079436 33 1 -0.000065120 0.000075026 -0.000245208 34 1 -0.000117224 -0.000028529 0.000060405 35 1 -0.000046787 0.000091703 -0.000038401 36 1 0.000027478 0.000129163 0.000089781 37 1 -0.000013521 -0.000070011 0.000036210 38 1 -0.000015522 -0.000166315 -0.000105980 39 1 -0.000047335 0.000075131 0.000167240 40 1 -0.000044290 0.000039817 0.000127141 41 1 0.000056808 -0.000034320 -0.000209674 42 1 0.000015331 0.000080182 0.000187289 43 1 0.000210055 -0.000292544 -0.000121234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004748038 RMS 0.000745359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005058604 RMS 0.000515843 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal 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= 8.89D-06 DEPred=-1.01D-04 R=-8.79D-02 Trust test=-8.79D-02 RLast= 8.23D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00787 0.00873 0.01056 0.01104 0.01197 Eigenvalues --- 0.01434 0.01586 0.01632 0.01634 0.01647 Eigenvalues --- 0.01678 0.01747 0.01803 0.01879 0.01955 Eigenvalues --- 0.02038 0.02115 0.02121 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02229 0.02234 Eigenvalues --- 0.02235 0.02240 0.02305 0.02396 0.02462 Eigenvalues --- 0.02515 0.02530 0.02558 0.02574 0.02603 Eigenvalues --- 0.02739 0.02938 0.04526 0.04719 0.05414 Eigenvalues --- 0.06232 0.09169 0.09234 0.11523 0.12752 Eigenvalues --- 0.13841 0.15753 0.15862 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16099 0.17566 0.18638 0.20563 0.20661 Eigenvalues --- 0.22016 0.22314 0.22950 0.23136 0.23254 Eigenvalues --- 0.23480 0.23820 0.24035 0.24300 0.24553 Eigenvalues --- 0.24628 0.24956 0.24991 0.24996 0.25000 Eigenvalues --- 0.25000 0.27652 0.30333 0.30467 0.30660 Eigenvalues --- 0.31498 0.33255 0.33315 0.34408 0.34880 Eigenvalues --- 0.34995 0.35201 0.35241 0.35335 0.35377 Eigenvalues --- 0.35456 0.35474 0.35632 0.35753 0.35844 Eigenvalues --- 0.35919 0.35975 0.36085 0.36571 0.40340 Eigenvalues --- 0.40896 0.42123 0.42736 0.45779 0.46148 Eigenvalues --- 0.46215 0.47055 0.48053 0.48559 0.48768 Eigenvalues --- 0.49528 0.49993 0.51714 0.51933 0.53586 Eigenvalues --- 0.55065 0.55309 0.56694 0.58644 0.60322 Eigenvalues --- 0.62377 0.64806 1.37852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.94901030D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.31970 0.68030 Iteration 1 RMS(Cart)= 0.02172088 RMS(Int)= 0.00011989 Iteration 2 RMS(Cart)= 0.00026558 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29627 -0.00007 0.00016 -0.00033 -0.00017 3.29610 R2 3.24114 0.00014 0.00056 -0.00075 -0.00018 3.24096 R3 2.53967 -0.00024 -0.00162 0.00251 0.00089 2.54057 R4 2.55731 -0.00004 0.00129 -0.00217 -0.00088 2.55643 R5 1.85295 0.00011 0.00094 -0.00150 -0.00056 1.85238 R6 2.60963 -0.00015 0.00043 -0.00083 -0.00040 2.60923 R7 2.55844 -0.00000 -0.00035 0.00059 0.00024 2.55867 R8 2.49668 -0.00093 -0.00117 0.00135 0.00018 2.49686 R9 2.56114 -0.00064 0.00101 -0.00211 -0.00110 2.56004 R10 2.49255 0.00009 -0.00001 0.00007 0.00006 2.49261 R11 2.53168 0.00048 0.00104 -0.00139 -0.00035 2.53134 R12 2.74809 -0.00099 -0.00141 0.00125 -0.00016 2.74793 R13 2.45512 -0.00016 -0.00056 0.00082 0.00026 2.45539 R14 2.60448 -0.00068 -0.00014 -0.00033 -0.00047 2.60401 R15 2.19103 -0.00506 -0.00274 0.00304 0.00030 2.19132 R16 2.04175 0.00005 0.00029 -0.00042 -0.00013 2.04162 R17 2.04041 -0.00001 0.00016 -0.00028 -0.00012 2.04029 R18 2.86524 -0.00035 -0.00003 -0.00043 -0.00046 2.86478 R19 2.05119 0.00012 -0.00004 0.00019 0.00015 2.05134 R20 2.06429 0.00027 0.00047 -0.00047 -0.00000 2.06429 R21 2.94423 0.00129 -0.00100 0.00355 0.00255 2.94678 R22 2.77901 0.00048 0.00108 -0.00162 -0.00055 2.77846 R23 2.80290 0.00001 0.00148 -0.00239 -0.00091 2.80198 R24 2.78312 0.00045 0.00288 -0.00417 -0.00130 2.78183 R25 2.97831 -0.00020 -0.00125 0.00231 0.00106 2.97937 R26 2.53840 0.00002 0.00013 -0.00019 -0.00006 2.53834 R27 2.04340 0.00006 0.00022 -0.00030 -0.00008 2.04332 R28 2.74291 -0.00049 0.00093 -0.00209 -0.00116 2.74175 R29 2.53921 0.00018 -0.00200 0.00341 0.00141 2.54061 R30 2.05603 0.00008 0.00016 -0.00018 -0.00002 2.05601 R31 2.51113 0.00022 -0.00216 0.00370 0.00154 2.51267 R32 2.79145 0.00000 0.00014 -0.00022 -0.00008 2.79137 R33 2.04942 0.00014 0.00029 -0.00032 -0.00003 2.04939 R34 2.57939 0.00014 -0.00011 0.00029 0.00017 2.57956 R35 2.03971 0.00007 0.00030 -0.00041 -0.00011 2.03960 R36 2.78657 0.00000 -0.00022 0.00037 0.00014 2.78672 R37 2.64475 -0.00022 -0.00037 0.00042 0.00005 2.64480 R38 2.64359 -0.00047 -0.00006 -0.00031 -0.00037 2.64322 R39 2.61372 0.00030 -0.00006 0.00034 0.00028 2.61400 R40 2.04746 0.00018 0.00048 -0.00059 -0.00011 2.04735 R41 2.64296 -0.00029 -0.00012 -0.00004 -0.00016 2.64280 R42 2.04769 0.00009 0.00030 -0.00040 -0.00009 2.04759 R43 2.64088 -0.00015 -0.00012 0.00007 -0.00005 2.64083 R44 2.70931 0.00015 0.00031 -0.00036 -0.00006 2.70925 R45 2.61538 0.00037 -0.00008 0.00043 0.00035 2.61573 R46 2.04800 0.00006 0.00032 -0.00047 -0.00015 2.04785 R47 2.04535 0.00015 0.00019 -0.00014 0.00004 2.04539 A1 1.55463 -0.00049 -0.00014 -0.00043 -0.00056 1.55407 A2 1.87072 -0.00029 0.00039 -0.00137 -0.00098 1.86973 A3 1.79732 -0.00034 0.00194 -0.00376 -0.00182 1.79550 A4 1.79707 -0.00090 0.00057 -0.00233 -0.00177 1.79530 A5 1.90701 0.00058 -0.00035 0.00158 0.00123 1.90824 A6 2.09642 -0.00198 -0.00231 0.00051 -0.00180 2.09461 A7 2.27960 0.00141 0.00269 -0.00210 0.00059 2.28018 A8 1.95519 0.00007 0.00055 -0.00088 -0.00033 1.95486 A9 1.99704 0.00075 -0.00124 0.00328 0.00204 1.99908 A10 2.16000 -0.00044 0.00040 -0.00143 -0.00103 2.15897 A11 2.12614 -0.00031 0.00084 -0.00185 -0.00100 2.12514 A12 1.92629 -0.00010 -0.00091 0.00122 0.00032 1.92661 A13 2.21285 -0.00020 0.00025 -0.00089 -0.00064 2.21221 A14 2.14404 0.00029 0.00064 -0.00033 0.00032 2.14436 A15 1.93422 -0.00128 -0.00251 0.00152 -0.00098 1.93323 A16 1.88505 0.00118 0.00389 -0.00040 0.00349 1.88855 A17 1.90435 -0.00048 -0.00360 0.00061 -0.00298 1.90137 A18 1.95823 0.00046 0.00271 -0.00101 0.00170 1.95993 A19 1.87626 0.00024 -0.00148 0.00018 -0.00129 1.87497 A20 1.90515 -0.00015 0.00075 -0.00087 -0.00012 1.90502 A21 1.97378 -0.00139 -0.00382 0.00287 -0.00096 1.97282 A22 2.00775 0.00031 -0.00077 0.00103 0.00026 2.00801 A23 2.00280 0.00060 0.00070 -0.00045 0.00024 2.00305 A24 2.12835 0.00094 0.00502 -0.00603 -0.00100 2.12735 A25 2.10357 0.00070 0.00137 0.00078 0.00215 2.10572 A26 2.04101 -0.00066 -0.00164 0.00044 -0.00120 2.03981 A27 2.14833 0.00084 0.00408 -0.00182 0.00225 2.15058 A28 1.93882 -0.00001 -0.00085 0.00164 0.00079 1.93961 A29 2.08198 -0.00008 0.00026 -0.00003 0.00023 2.08221 A30 2.10462 -0.00007 -0.00174 -0.00032 -0.00205 2.10257 A31 2.10339 -0.00014 0.00111 -0.00161 -0.00051 2.10288 A32 2.07956 0.00015 -0.00045 0.00084 0.00040 2.07996 A33 2.10017 -0.00002 -0.00066 0.00078 0.00011 2.10028 A34 2.11055 -0.00009 0.00096 -0.00197 -0.00101 2.10954 A35 2.07405 -0.00011 0.00002 -0.00048 -0.00046 2.07360 A36 2.08313 0.00018 -0.00120 0.00246 0.00126 2.08440 A37 2.01551 0.00045 -0.00202 0.00434 0.00232 2.01782 A38 2.06933 -0.00020 0.00055 -0.00155 -0.00100 2.06832 A39 2.18043 -0.00027 0.00080 -0.00216 -0.00136 2.17907 A40 2.15511 -0.00057 0.00461 -0.00814 -0.00353 2.15157 A41 2.05906 0.00072 0.00283 -0.00323 -0.00041 2.05866 A42 2.12451 -0.00092 0.00020 -0.00168 -0.00148 2.12303 A43 2.08845 0.00024 -0.00287 0.00569 0.00281 2.09126 A44 2.18740 -0.00065 0.00012 0.00034 0.00046 2.18786 A45 2.02758 0.00057 0.00073 -0.00095 -0.00021 2.02737 A46 2.15308 -0.00046 0.00070 -0.00173 -0.00103 2.15205 A47 1.93559 0.00022 0.00096 -0.00185 -0.00089 1.93469 A48 1.93757 0.00002 -0.00134 0.00181 0.00047 1.93803 A49 1.98777 0.00034 -0.00011 0.00069 0.00058 1.98835 A50 2.19574 0.00011 0.00060 -0.00079 -0.00019 2.19556 A51 2.09942 -0.00044 -0.00043 0.00003 -0.00040 2.09901 A52 1.93295 0.00032 0.00007 0.00047 0.00055 1.93350 A53 2.10135 -0.00017 0.00096 -0.00190 -0.00094 2.10042 A54 2.24885 -0.00015 -0.00102 0.00141 0.00040 2.24925 A55 1.99410 -0.00024 -0.00030 0.00008 -0.00022 1.99388 A56 2.07779 -0.00015 -0.00027 0.00023 -0.00004 2.07775 A57 2.21129 0.00039 0.00058 -0.00032 0.00026 2.21155 A58 2.11970 0.00031 0.00052 -0.00037 0.00015 2.11985 A59 2.08886 -0.00014 -0.00026 0.00023 -0.00003 2.08883 A60 2.07462 -0.00017 -0.00026 0.00014 -0.00012 2.07450 A61 2.10854 0.00013 0.00018 -0.00009 0.00009 2.10863 A62 2.10168 -0.00014 -0.00054 0.00060 0.00006 2.10174 A63 2.07296 0.00001 0.00036 -0.00050 -0.00015 2.07282 A64 2.09001 0.00015 0.00052 -0.00061 -0.00008 2.08992 A65 2.09869 0.00009 0.00044 -0.00043 0.00000 2.09870 A66 2.09448 -0.00025 -0.00096 0.00104 0.00008 2.09456 A67 2.09466 -0.00038 -0.00107 0.00116 0.00009 2.09474 A68 2.09354 0.00010 0.00034 -0.00040 -0.00006 2.09348 A69 2.09499 0.00028 0.00073 -0.00075 -0.00002 2.09496 A70 2.08979 0.00026 0.00090 -0.00104 -0.00014 2.08965 A71 2.09410 -0.00026 -0.00108 0.00124 0.00016 2.09426 A72 2.09930 0.00000 0.00018 -0.00020 -0.00002 2.09927 A73 2.10875 0.00002 -0.00026 0.00044 0.00018 2.10892 A74 2.07651 -0.00017 -0.00074 0.00083 0.00008 2.07659 A75 2.09793 0.00015 0.00101 -0.00127 -0.00026 2.09767 A76 3.13797 0.00030 0.00304 0.00257 0.00561 3.14358 A77 3.14268 -0.00006 -0.00083 -0.00004 -0.00087 3.14181 D1 0.01422 -0.00017 -0.00517 0.00430 -0.00087 0.01335 D2 3.13116 -0.00012 -0.00188 0.00069 -0.00120 3.12996 D3 -0.01374 0.00018 0.00482 -0.00356 0.00126 -0.01247 D4 3.13501 0.00005 0.00177 -0.00140 0.00038 3.13538 D5 -0.79883 -0.00032 -0.00053 -0.00518 -0.00571 -0.80453 D6 1.75820 -0.00021 0.00191 -0.01050 -0.00859 1.74960 D7 2.97862 -0.00046 0.00132 -0.00980 -0.00848 2.97015 D8 -0.00786 -0.00005 -0.00071 0.00041 -0.00030 -0.00816 D9 3.13326 0.00004 0.00128 -0.00123 0.00005 3.13331 D10 0.00886 -0.00005 -0.00153 0.00147 -0.00006 0.00880 D11 -3.13317 0.00009 0.00365 -0.00470 -0.00104 -3.13421 D12 0.00217 -0.00013 -0.00338 0.00286 -0.00052 0.00165 D13 3.12658 -0.00005 -0.00180 0.00193 0.00013 3.12672 D14 0.00362 0.00011 0.00255 -0.00203 0.00052 0.00414 D15 -3.13751 0.00003 0.00059 -0.00042 0.00018 -3.13733 D16 -0.00730 0.00012 0.00321 -0.00285 0.00037 -0.00693 D17 3.13470 -0.00002 -0.00173 0.00303 0.00130 3.13600 D18 -3.12932 0.00006 0.00147 -0.00182 -0.00035 -3.12966 D19 0.01269 -0.00007 -0.00347 0.00405 0.00059 0.01327 D20 -0.88573 0.00053 -0.00046 0.01046 0.01000 -0.87573 D21 -3.03727 -0.00000 -0.00484 0.01102 0.00618 -3.03109 D22 1.17696 -0.00023 -0.00595 0.01196 0.00601 1.18297 D23 2.23449 0.00062 0.00146 0.00935 0.01081 2.24531 D24 0.08295 0.00008 -0.00292 0.00991 0.00699 0.08994 D25 -1.98600 -0.00014 -0.00402 0.01084 0.00682 -1.97918 D26 -0.01051 0.00011 0.00399 -0.00377 0.00022 -0.01029 D27 -3.12895 0.00005 0.00089 -0.00036 0.00053 -3.12843 D28 -0.00047 0.00003 -0.00014 0.00093 0.00079 0.00033 D29 -3.13922 -0.00001 -0.00138 0.00166 0.00027 -3.13895 D30 1.16048 -0.00124 -0.01822 -0.01135 -0.02957 1.13090 D31 -1.35101 -0.00104 -0.01835 -0.00859 -0.02694 -1.37795 D32 -2.65763 -0.00120 -0.02062 -0.00687 -0.02749 -2.68512 D33 -3.01396 -0.00032 -0.01313 -0.01150 -0.02463 -3.03859 D34 0.75774 -0.00012 -0.01326 -0.00873 -0.02200 0.73574 D35 -0.54888 -0.00028 -0.01554 -0.00701 -0.02254 -0.57143 D36 -0.91921 -0.00007 -0.01154 -0.01307 -0.02461 -0.94382 D37 2.85249 0.00013 -0.01167 -0.01030 -0.02198 2.83051 D38 1.54587 -0.00003 -0.01395 -0.00858 -0.02253 1.52334 D39 -0.04227 0.00018 -0.00049 -0.00001 -0.00051 -0.04277 D40 -2.56214 -0.00010 -0.00296 -0.00108 -0.00404 -2.56618 D41 2.45802 -0.00058 -0.00130 -0.00229 -0.00360 2.45442 D42 -0.06185 -0.00085 -0.00378 -0.00336 -0.00713 -0.06899 D43 0.10101 -0.00009 0.00202 -0.00317 -0.00115 0.09986 D44 2.66559 -0.00016 0.00065 -0.00023 0.00042 2.66601 D45 -2.35362 0.00058 0.00608 -0.00893 -0.00285 -2.35647 D46 0.21096 0.00051 0.00471 -0.00599 -0.00128 0.20968 D47 -2.88338 -0.00028 -0.00376 0.00460 0.00084 -2.88254 D48 0.27043 -0.00026 -0.00339 0.00395 0.00055 0.27099 D49 -0.29214 0.00029 0.00018 0.00439 0.00457 -0.28757 D50 2.86167 0.00032 0.00055 0.00374 0.00429 2.86596 D51 2.27882 -0.00000 -0.00418 0.00641 0.00223 2.28105 D52 -0.85056 0.00003 -0.00382 0.00576 0.00195 -0.84861 D53 0.09080 -0.00035 0.00072 -0.00748 -0.00676 0.08403 D54 3.07521 -0.00013 0.00185 -0.00218 -0.00033 3.07487 D55 -2.46065 -0.00038 -0.00125 -0.00820 -0.00946 -2.47011 D56 0.52376 -0.00017 -0.00012 -0.00290 -0.00303 0.52074 D57 1.26002 -0.00008 0.00242 -0.01037 -0.00795 1.25208 D58 -2.03875 0.00014 0.00355 -0.00507 -0.00152 -2.04027 D59 -0.19338 -0.00035 -0.00169 -0.00160 -0.00328 -0.19666 D60 -2.55515 -0.00013 -0.00154 -0.00012 -0.00166 -2.55681 D61 2.32278 -0.00065 -0.00609 0.00127 -0.00482 2.31795 D62 -0.03900 -0.00043 -0.00594 0.00274 -0.00320 -0.04220 D63 3.13427 0.00005 -0.00057 0.00122 0.00065 3.13493 D64 -0.19745 -0.00006 -0.00191 0.00129 -0.00062 -0.19807 D65 -0.01968 0.00002 -0.00094 0.00188 0.00094 -0.01874 D66 2.93178 -0.00009 -0.00227 0.00194 -0.00033 2.93145 D67 -2.82579 -0.00018 0.00124 -0.00669 -0.00545 -2.83124 D68 0.50805 -0.00006 0.00467 -0.00974 -0.00507 0.50298 D69 0.50194 -0.00007 0.00244 -0.00658 -0.00414 0.49780 D70 -2.44741 0.00005 0.00587 -0.00963 -0.00376 -2.45117 D71 -0.27457 0.00025 -0.00207 0.00771 0.00564 -0.26893 D72 2.66089 0.00014 -0.00582 0.01113 0.00531 2.66620 D73 2.72891 0.00028 0.00209 0.00285 0.00494 2.73385 D74 -0.24943 -0.00010 0.00069 -0.00255 -0.00186 -0.25128 D75 -0.12821 0.00003 -0.00583 0.01032 0.00448 -0.12372 D76 2.98728 0.00010 -0.00234 0.00650 0.00415 2.99143 D77 1.20447 0.00008 -0.00579 0.01111 0.00532 1.20978 D78 -1.96323 0.00015 -0.00230 0.00729 0.00499 -1.95825 D79 -2.71770 -0.00007 -0.00507 0.00825 0.00317 -2.71453 D80 0.39779 -0.00000 -0.00158 0.00443 0.00284 0.40063 D81 0.01117 -0.00016 -0.00375 0.00232 -0.00144 0.00973 D82 -3.13352 -0.00012 -0.00240 0.00153 -0.00087 -3.13439 D83 -3.13834 -0.00002 -0.00037 -0.00009 -0.00046 -3.13880 D84 0.00015 0.00003 0.00098 -0.00088 0.00011 0.00026 D85 -3.10145 0.00001 0.00242 -0.00388 -0.00146 -3.10291 D86 0.04019 0.00001 0.00245 -0.00395 -0.00150 0.03869 D87 0.04337 -0.00004 0.00101 -0.00306 -0.00205 0.04132 D88 -3.09818 -0.00004 0.00104 -0.00313 -0.00208 -3.10026 D89 -3.13929 -0.00000 0.00001 -0.00008 -0.00007 -3.13937 D90 0.00483 -0.00000 0.00015 -0.00030 -0.00014 0.00468 D91 0.00226 -0.00000 -0.00003 -0.00001 -0.00004 0.00222 D92 -3.13681 -0.00000 0.00012 -0.00023 -0.00011 -3.13691 D93 3.14007 0.00000 0.00002 0.00001 0.00003 3.14010 D94 -0.00162 0.00001 0.00010 0.00002 0.00012 -0.00150 D95 -0.00148 0.00000 0.00005 -0.00006 -0.00001 -0.00149 D96 3.14001 0.00001 0.00014 -0.00004 0.00009 3.14010 D97 -0.00142 0.00000 -0.00003 0.00007 0.00004 -0.00138 D98 -3.14156 0.00000 0.00005 -0.00005 -0.00000 -3.14156 D99 3.13769 -0.00000 -0.00018 0.00028 0.00011 3.13779 D100 -0.00246 0.00000 -0.00009 0.00016 0.00007 -0.00239 D101 -0.00022 0.00000 0.00006 -0.00006 0.00001 -0.00022 D102 -3.14095 0.00000 0.00015 -0.00020 -0.00005 -3.14100 D103 3.13993 0.00000 -0.00002 0.00006 0.00004 3.13997 D104 -0.00080 0.00000 0.00007 -0.00008 -0.00001 -0.00081 D105 0.00098 -0.00000 -0.00004 -0.00001 -0.00005 0.00094 D106 -3.14111 -0.00001 -0.00013 0.00012 -0.00001 -3.14113 D107 -3.14147 -0.00000 -0.00013 0.00013 0.00000 -3.14147 D108 -0.00039 -0.00001 -0.00022 0.00026 0.00004 -0.00034 D109 -0.00012 0.00000 -0.00002 0.00007 0.00005 -0.00007 D110 3.14158 -0.00001 -0.00011 0.00006 -0.00005 3.14153 D111 -3.14120 0.00000 0.00007 -0.00006 0.00001 -3.14119 D112 0.00049 -0.00001 -0.00001 -0.00007 -0.00009 0.00040 Item Value Threshold Converged? Maximum Force 0.005059 0.000002 NO RMS Force 0.000516 0.000001 NO Maximum Displacement 0.131854 0.000006 NO RMS Displacement 0.021678 0.000004 NO Predicted change in Energy=-9.813358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674747 5.307213 7.287260 2 9 0 -1.142892 7.905597 3.761666 3 9 0 3.809760 9.715681 3.882295 4 8 0 3.132548 5.692638 4.876733 5 1 0 3.388773 5.435526 3.966178 6 7 0 5.369153 7.345730 0.980422 7 7 0 4.542624 5.966549 2.552456 8 7 0 5.015373 7.100966 3.122419 9 7 0 2.005555 7.558156 8.467302 10 7 0 -0.400097 9.340671 15.467196 11 6 0 4.775037 6.163797 1.269130 12 6 0 5.497427 7.908803 2.168817 13 6 0 4.924449 7.284107 4.562112 14 6 0 3.516500 7.007388 5.051286 15 6 0 2.371409 8.055154 4.901026 16 6 0 1.031140 7.535675 4.537217 17 6 0 0.072567 8.369337 4.100846 18 6 0 0.266141 9.802366 4.219097 19 6 0 1.543485 10.220700 4.189243 20 6 0 2.581664 9.407385 4.358551 21 6 0 3.012313 7.638360 6.279882 22 6 0 2.260545 6.948986 7.348302 23 6 0 1.040897 5.505059 8.868546 24 6 0 1.312195 6.754682 9.346233 25 6 0 0.938266 7.294040 10.666805 26 6 0 0.274331 6.507950 11.615510 27 6 0 -0.072502 7.028328 12.849342 28 6 0 0.244118 8.355444 13.156487 29 6 0 0.908592 9.150666 12.218933 30 6 0 1.249921 8.619444 10.987159 31 6 0 -0.112644 8.899038 14.434239 32 1 0 4.505952 5.430126 0.523115 33 1 0 5.924574 8.877172 2.382131 34 1 0 0.830650 6.477940 4.638024 35 1 0 -0.583698 10.419430 4.503242 36 1 0 3.614187 8.444371 6.685114 37 1 0 0.515754 4.694786 9.350821 38 1 0 0.024511 5.476915 11.395656 39 1 0 -0.586372 6.411443 13.576975 40 1 0 1.154102 10.178835 12.457571 41 1 0 1.764611 9.228712 10.255432 42 1 0 5.251379 8.292208 4.797072 43 1 0 5.587952 6.568620 5.053156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.207735 0.000000 3 F 5.965456 5.274439 0.000000 4 O 2.843304 4.941654 4.199095 0.000000 5 H 3.739510 5.165178 4.301627 0.980239 0.000000 6 N 7.588175 7.103204 4.058232 4.787104 4.060238 7 N 5.574748 6.127575 4.044941 2.732326 1.900518 8 N 5.632338 6.243420 2.977860 2.933605 2.476176 9 N 2.562943 5.672428 5.378881 4.200292 5.165168 10 N 9.353348 11.816540 12.331807 11.745026 12.723172 11 C 6.823740 6.653457 4.514008 3.991812 3.118682 12 C 6.897798 6.828690 3.008161 4.223369 3.714031 13 C 4.679221 6.151389 2.759934 2.417162 2.476024 14 C 3.358904 4.917299 2.964353 1.380745 1.914294 15 C 3.705487 3.697407 2.421573 2.482217 2.961659 16 C 3.597640 2.337677 3.591946 2.815665 3.208605 17 C 4.700725 1.344410 3.978318 4.138864 4.429740 18 C 5.621761 2.406729 3.560644 5.053576 5.374392 19 C 5.810103 3.571994 2.342064 4.847794 5.133491 20 C 5.119692 4.060044 1.352807 3.790954 4.071983 21 C 2.870216 4.866062 3.271026 2.401899 3.216742 22 C 1.744220 5.036113 4.697646 2.906449 3.873270 23 C 1.715043 6.050764 7.089332 4.510516 5.436043 24 C 2.542829 6.208014 6.697758 4.941462 5.915854 25 C 3.988886 7.237829 7.754959 6.395646 7.372751 26 C 4.704963 8.102148 9.087982 7.365137 8.328392 27 C 6.078805 9.192453 10.134187 8.695913 9.665818 28 C 6.766552 9.507303 10.028693 9.164490 10.142808 29 C 6.299248 8.791140 8.845086 8.414977 9.384110 30 C 4.984035 7.644795 7.631095 7.031912 8.000388 31 C 8.196053 10.768108 11.286970 10.590477 11.568757 32 H 7.333791 6.966032 5.489514 4.572652 3.619779 33 H 7.407154 7.266095 2.725074 4.915253 4.558994 34 H 3.016878 2.588643 4.464212 2.443852 2.842886 35 H 6.243885 2.679923 4.492583 6.024329 6.395957 36 H 3.737080 5.609512 3.083873 3.327799 4.061597 37 H 2.444711 6.655754 8.121861 5.278331 6.147951 38 H 4.430688 8.095624 9.420501 7.225149 8.155803 39 H 6.774399 9.943968 11.145886 9.489006 10.446128 40 H 7.122913 9.276991 8.989015 9.028251 9.979804 41 H 4.918971 7.236933 6.710936 6.580690 7.522027 42 H 5.282379 6.489086 2.222917 3.354632 3.510032 43 H 4.679267 6.982815 3.799589 2.612945 2.702187 6 7 8 9 10 6 N 0.000000 7 N 2.248685 0.000000 8 N 2.184771 1.354715 0.000000 9 N 8.210499 6.629882 6.151081 0.000000 10 N 15.720391 14.233963 13.665179 7.613347 0.000000 11 C 1.353991 1.319033 2.090629 7.837598 15.442138 12 C 1.321283 2.197994 1.339527 7.210203 14.617726 13 C 3.609718 2.433201 1.454140 4.883191 12.308579 14 C 4.485391 2.894896 2.444566 3.775641 11.369923 15 C 4.986070 3.819977 3.326329 3.619278 10.998989 16 C 5.612952 4.328042 4.250263 4.049143 11.170090 17 C 6.232065 5.305874 5.195903 4.843593 11.417567 18 C 6.524171 5.981596 5.572743 5.109724 11.277268 19 C 5.761746 5.456345 4.787991 5.060083 11.477988 20 C 4.840690 4.352780 3.573588 4.542398 11.502058 21 C 5.807290 4.362397 3.777647 2.409315 9.947318 22 C 7.097235 5.401222 5.046807 1.299334 8.872183 23 C 9.183919 7.236577 7.166683 2.303642 7.767276 24 C 9.316386 7.563876 7.250468 1.377983 6.861886 25 C 10.651829 8.977544 8.577752 2.458999 5.387362 26 C 11.822191 10.032467 9.744832 3.743165 4.828524 27 C 13.060766 11.333694 10.977467 4.878659 3.508192 28 C 13.249229 11.688860 11.181284 5.072158 2.593273 29 C 12.225323 10.806737 10.188890 4.220682 3.507134 30 C 10.896110 9.435251 8.850906 2.836723 4.828402 31 C 14.610547 13.093807 12.549379 6.472177 1.159599 32 H 2.150299 2.099362 3.131709 8.595964 16.207629 33 H 2.149092 3.226534 2.128281 7.357161 14.540813 34 H 5.893143 4.288341 4.494122 4.148570 11.268582 35 H 7.569302 7.064905 6.653455 5.532169 11.018427 36 H 6.068808 4.907184 4.057198 2.559154 9.697567 37 H 10.032276 8.003176 8.051662 3.346490 7.735185 38 H 11.854737 9.942599 9.797586 4.102604 5.629063 39 H 13.964753 12.167355 11.880771 5.843097 3.491134 40 H 12.550622 11.284358 10.560670 4.849246 3.489398 41 H 10.127397 8.814472 8.122477 2.458907 5.644553 42 H 3.934020 3.308977 2.068628 4.954270 12.119819 43 H 4.151980 2.776455 2.083023 5.046696 12.328554 11 12 13 14 15 11 C 0.000000 12 C 2.091968 0.000000 13 C 3.481544 2.538978 0.000000 14 C 4.074342 3.611820 1.515977 0.000000 15 C 4.748192 4.154320 2.688381 1.559367 0.000000 16 C 5.155503 5.069147 3.901508 2.592367 1.482746 17 C 5.915762 5.777017 4.993120 3.823469 2.454317 18 C 6.501664 5.929214 5.306517 4.366838 2.819562 19 C 5.952180 5.006060 4.493721 3.867981 2.425218 20 C 4.987612 3.942379 3.168342 2.667168 1.472079 21 C 5.512638 4.811422 2.594705 1.470300 1.576616 22 C 6.625369 6.182695 3.869308 2.618610 2.687946 23 C 8.492871 8.397916 6.065671 4.791355 4.900455 24 C 8.807951 8.388292 6.018013 4.834190 4.751107 25 C 10.213450 9.663316 7.290887 6.185751 5.989774 26 C 11.288152 10.884995 8.483893 7.338266 7.202490 27 C 12.583615 12.077787 9.680554 8.584349 8.378710 28 C 12.908981 12.187109 9.844620 8.844209 8.530426 29 C 11.990370 11.117754 8.845228 7.922752 7.542661 30 C 10.625288 9.813739 7.521071 6.555204 6.214272 31 C 14.307029 13.523832 11.199965 10.236643 9.887609 32 H 1.080379 3.136112 4.463842 4.896029 5.532916 33 H 3.150018 1.079675 2.879310 4.052073 4.432328 34 H 5.196761 5.470206 4.173112 2.768554 2.220521 35 H 7.568747 6.980892 6.338249 5.362276 3.805350 36 H 5.990115 4.922435 2.751388 2.178040 2.208836 37 H 9.252741 9.312794 7.005206 5.730498 5.876750 38 H 11.206509 11.000066 8.600736 7.401850 7.371259 39 H 13.427177 13.015404 10.601813 9.480300 9.312482 40 H 12.426300 11.396314 9.215923 8.395956 7.943125 41 H 9.960422 9.003856 6.795584 5.923389 5.514989 42 H 4.147700 2.667445 1.085522 2.173751 2.891579 43 H 3.891474 3.181776 1.092375 2.117412 3.546699 16 17 18 19 20 16 C 0.000000 17 C 1.343232 0.000000 18 C 2.413361 1.450871 0.000000 19 C 2.755529 2.366212 1.344434 0.000000 20 C 2.437077 2.727549 2.353105 1.329647 0.000000 21 C 2.640544 3.731572 4.058475 3.632727 2.646964 22 C 3.123754 4.165406 4.680956 4.604122 3.883999 23 C 4.783713 5.645592 6.378438 6.662262 6.159721 24 C 4.880121 5.626533 6.055586 6.217822 5.790108 25 C 6.135052 6.709510 6.950999 7.133753 6.852813 26 C 7.192442 7.744395 8.096924 8.399090 8.148249 27 C 8.400408 8.851866 9.071443 9.370163 9.208584 28 C 8.693862 9.057277 9.053784 9.250892 9.163753 29 C 7.850604 8.198339 8.052008 8.125514 8.040564 30 C 6.544019 6.990710 6.940734 6.990126 6.806822 31 C 10.055748 10.348619 10.261998 10.461812 10.442088 32 H 5.711451 6.410461 7.124098 6.720588 5.850816 33 H 5.512686 6.120282 6.020655 4.925917 3.919491 34 H 1.081278 2.107280 3.397937 3.836377 3.424296 35 H 3.305283 2.189861 1.087995 2.159397 3.326362 36 H 3.480132 4.384876 4.374334 3.697638 2.721469 37 H 5.613115 6.423471 7.244603 7.631110 7.169332 38 H 7.231182 7.847463 8.382775 8.760318 8.456268 39 H 9.251890 9.698689 9.989745 10.352595 10.197619 40 H 8.350654 8.618519 8.294737 8.277598 8.259975 41 H 6.008523 6.440534 6.245945 6.150739 5.955897 42 H 4.295379 5.225971 5.240919 4.223389 2.926311 43 H 4.686782 5.879536 6.282869 5.517404 4.192711 21 22 23 24 25 21 C 0.000000 22 C 1.477130 0.000000 23 C 3.890840 2.425615 0.000000 24 C 3.615770 2.220101 1.365044 0.000000 25 C 4.864701 3.588864 2.538646 1.474667 0.000000 26 C 6.102729 4.727433 3.023116 2.507521 1.399568 27 C 7.283270 5.975855 4.405309 3.776777 2.419860 28 C 7.447469 6.307069 5.210182 4.268637 2.794089 29 C 6.479586 5.513458 4.953085 3.762452 2.420132 30 C 5.121231 4.129537 3.772481 2.484725 1.398732 31 C 8.823163 7.723033 6.620174 5.702301 4.227764 32 H 6.344102 7.343838 9.036505 9.476388 10.913157 33 H 5.020795 6.465746 8.791759 8.618452 9.798234 34 H 2.966804 3.100336 4.346034 4.740854 6.084718 35 H 4.880788 5.313009 6.770985 6.362338 7.076295 36 H 1.084489 2.123286 4.475349 3.903302 4.933323 37 H 4.932352 3.483646 1.079308 2.208509 2.943884 38 H 6.306342 4.852620 2.723990 2.736961 2.160583 39 H 8.228208 6.869516 5.063481 4.649897 3.401850 40 H 6.933311 6.144980 5.893904 4.629281 3.402274 41 H 4.459930 3.727535 4.038912 2.674350 2.143601 42 H 2.763993 4.154288 6.486390 6.210959 7.352077 43 H 3.046821 4.060051 6.030263 6.061949 7.325221 26 27 28 29 30 26 C 0.000000 27 C 1.383267 0.000000 28 C 2.405983 1.398507 0.000000 29 C 2.783946 2.421627 1.397466 0.000000 30 C 2.409359 2.783555 2.405684 1.384185 0.000000 31 C 3.716488 2.452155 1.433675 2.452310 3.717139 32 H 11.920971 13.245843 13.650011 12.789667 11.413576 33 H 11.081234 12.204329 12.191248 11.045250 9.796189 34 H 6.999693 8.279151 8.742611 8.038639 6.713669 35 H 8.162123 9.023208 8.934426 7.960438 6.974474 36 H 6.262042 7.320830 7.296844 6.200181 4.912026 37 H 2.911128 4.246306 5.287466 5.313686 4.315038 38 H 1.083411 2.128262 3.381521 3.867278 3.397645 39 H 2.144170 1.083540 2.155380 3.403313 3.867090 40 H 3.867617 3.403489 2.154370 1.083676 2.145458 41 H 3.387225 3.865881 3.389780 2.143407 1.082375 42 H 8.628191 9.735509 9.744561 8.641803 7.378070 43 H 8.444095 9.645340 9.869816 8.939336 7.631303 31 32 33 34 35 31 C 0.000000 32 H 15.062675 0.000000 33 H 13.479681 4.165400 0.000000 34 H 10.134957 5.615892 6.065759 0.000000 35 H 10.057743 8.163278 7.016785 4.189736 0.000000 36 H 8.610745 6.917453 4.903149 3.975614 5.126759 37 H 6.626595 9.715492 9.762701 5.048688 7.581515 38 H 4.578507 11.760002 11.296731 6.878772 8.503161 39 H 2.673471 14.046280 13.183200 9.050812 9.919506 40 H 2.673901 13.274652 11.223468 8.657168 8.145501 41 H 4.592951 10.801028 8.911664 6.324105 6.326141 42 H 11.046084 5.197489 2.574358 4.781183 6.217679 43 H 11.221959 4.794598 3.546421 4.776242 7.295232 36 37 38 39 40 36 H 0.000000 37 H 5.546680 0.000000 38 H 6.624257 2.243746 0.000000 39 H 8.323174 4.692757 2.450443 0.000000 40 H 6.510119 6.335155 4.950929 4.298320 0.000000 41 H 4.096742 4.788993 4.289993 4.949421 2.474847 42 H 2.503648 7.490274 8.876223 10.709962 8.889898 43 H 3.174504 6.907124 8.507115 10.526275 9.355108 41 42 43 41 H 0.000000 42 H 6.544332 0.000000 43 H 6.982672 1.774716 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185583 0.0636618 0.0614889 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.1136642823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.011625 0.013415 -0.007802 Rot= 1.000000 -0.000315 0.000121 0.000544 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3260 1796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3052 2910. Error on total polarization charges = 0.00873 SCF Done: E(RCAM-B3LYP) = -1754.11589875 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000096842 -0.000011540 -0.000354126 2 9 0.000384241 0.000199182 0.000171004 3 9 0.000377177 0.000493042 -0.000317478 4 8 0.000040521 0.000702566 0.001112175 5 1 0.000304165 -0.000496143 -0.000950337 6 7 -0.000202172 -0.000280488 0.000758465 7 7 0.000163361 0.000023893 -0.000337123 8 7 -0.000392717 0.000234158 0.001103467 9 7 -0.000272076 -0.000297729 -0.000162509 10 7 0.001315923 -0.002150632 -0.004826839 11 6 0.000056958 0.000395267 -0.000472683 12 6 0.000359844 -0.000290796 -0.000710270 13 6 0.000189754 -0.000224896 0.000090938 14 6 -0.000436980 -0.000560739 -0.000186309 15 6 -0.000511299 0.000643728 -0.000373480 16 6 0.000278522 -0.000369057 0.000123665 17 6 -0.000543694 0.000398243 -0.000184530 18 6 0.000296096 -0.001030058 -0.000048485 19 6 0.000190367 0.000869463 -0.000097901 20 6 -0.000808530 -0.000474045 0.000352287 21 6 0.000389645 -0.000187260 0.000154692 22 6 0.000016947 -0.000145791 0.000437102 23 6 0.000393405 0.000162659 -0.000122242 24 6 -0.000035585 0.000325335 0.000063571 25 6 0.000007618 -0.000011447 -0.000012322 26 6 0.000140779 0.000455390 -0.000036808 27 6 0.000236099 0.000248888 -0.000359390 28 6 -0.000130279 0.000053023 0.000344345 29 6 -0.000148727 -0.000560312 -0.000082242 30 6 -0.000015157 -0.000203100 -0.000044124 31 6 -0.001327782 0.002283210 0.004964173 32 1 -0.000006916 -0.000043472 -0.000141471 33 1 -0.000069741 0.000197651 -0.000085395 34 1 -0.000115136 -0.000046875 0.000083053 35 1 -0.000097363 0.000105886 -0.000041064 36 1 0.000004035 0.000195807 0.000114467 37 1 -0.000062329 -0.000064469 0.000120831 38 1 -0.000022437 -0.000205814 -0.000130923 39 1 -0.000062271 0.000051528 0.000184737 40 1 -0.000036013 0.000084449 0.000144581 41 1 0.000054310 -0.000043538 -0.000202531 42 1 -0.000080250 -0.000116367 -0.000043116 43 1 0.000274527 -0.000308802 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004964173 RMS 0.000767829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005444972 RMS 0.000408856 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (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= -7.64D-05 DEPred=-9.81D-05 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 2.5227D-01 2.5063D-01 Trust test= 7.78D-01 RLast= 8.35D-02 DXMaxT set to 2.51D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00707 0.01030 0.01065 0.01103 0.01188 Eigenvalues --- 0.01440 0.01588 0.01625 0.01633 0.01642 Eigenvalues --- 0.01724 0.01756 0.01803 0.01881 0.01995 Eigenvalues --- 0.02052 0.02116 0.02120 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02230 0.02235 Eigenvalues --- 0.02240 0.02257 0.02302 0.02397 0.02467 Eigenvalues --- 0.02516 0.02530 0.02571 0.02598 0.02719 Eigenvalues --- 0.02731 0.02929 0.04566 0.05056 0.05462 Eigenvalues --- 0.06498 0.09160 0.09237 0.11439 0.12749 Eigenvalues --- 0.13341 0.15757 0.15918 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16086 Eigenvalues --- 0.16161 0.17395 0.18133 0.20434 0.20669 Eigenvalues --- 0.22013 0.22410 0.23022 0.23141 0.23321 Eigenvalues --- 0.23498 0.23805 0.24229 0.24364 0.24547 Eigenvalues --- 0.24627 0.24985 0.24996 0.25000 0.25000 Eigenvalues --- 0.25472 0.29260 0.30265 0.30422 0.30760 Eigenvalues --- 0.32231 0.33283 0.33381 0.34459 0.34878 Eigenvalues --- 0.35005 0.35219 0.35267 0.35366 0.35398 Eigenvalues --- 0.35454 0.35475 0.35633 0.35695 0.35811 Eigenvalues --- 0.35898 0.35988 0.36051 0.36928 0.40348 Eigenvalues --- 0.41066 0.42127 0.42744 0.45994 0.46103 Eigenvalues --- 0.47031 0.47837 0.48062 0.48461 0.48729 Eigenvalues --- 0.49862 0.51130 0.51709 0.52135 0.54065 Eigenvalues --- 0.55065 0.55281 0.56981 0.58630 0.59966 Eigenvalues --- 0.62255 0.64934 1.63267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.36281890D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03015 0.28296 -0.31311 Iteration 1 RMS(Cart)= 0.01022721 RMS(Int)= 0.00003534 Iteration 2 RMS(Cart)= 0.00006244 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00008 -0.00008 -0.00014 -0.00022 3.29588 R2 3.24096 0.00019 -0.00027 0.00048 0.00022 3.24118 R3 2.54057 -0.00046 0.00077 -0.00073 0.00004 2.54061 R4 2.55643 0.00057 -0.00062 0.00075 0.00013 2.55656 R5 1.85238 0.00109 -0.00045 0.00130 0.00085 1.85323 R6 2.60923 -0.00031 -0.00021 -0.00032 -0.00053 2.60870 R7 2.55867 -0.00056 0.00017 -0.00064 -0.00047 2.55820 R8 2.49686 -0.00045 0.00054 -0.00078 -0.00023 2.49663 R9 2.56004 0.00032 -0.00050 0.00042 -0.00008 2.55996 R10 2.49261 0.00023 0.00001 0.00021 0.00022 2.49283 R11 2.53134 0.00042 -0.00049 0.00069 0.00019 2.53153 R12 2.74793 -0.00015 0.00065 -0.00082 -0.00018 2.74775 R13 2.45539 -0.00031 0.00027 -0.00038 -0.00012 2.45527 R14 2.60401 -0.00044 0.00005 -0.00069 -0.00064 2.60337 R15 2.19132 -0.00544 0.00127 -0.00311 -0.00183 2.18949 R16 2.04162 0.00013 -0.00014 0.00027 0.00013 2.04175 R17 2.04029 0.00013 -0.00008 0.00022 0.00014 2.04043 R18 2.86478 0.00014 0.00000 0.00008 0.00008 2.86486 R19 2.05134 -0.00014 0.00002 -0.00020 -0.00018 2.05116 R20 2.06429 0.00037 -0.00022 0.00075 0.00053 2.06482 R21 2.94678 0.00064 0.00054 0.00205 0.00259 2.94937 R22 2.77846 0.00009 -0.00051 0.00013 -0.00038 2.77808 R23 2.80198 -0.00004 -0.00071 0.00021 -0.00050 2.80148 R24 2.78183 0.00040 -0.00136 0.00135 -0.00001 2.78181 R25 2.97937 0.00027 0.00061 0.00052 0.00113 2.98051 R26 2.53834 0.00014 -0.00006 0.00015 0.00009 2.53843 R27 2.04332 0.00008 -0.00011 0.00017 0.00007 2.04339 R28 2.74175 -0.00045 -0.00046 -0.00074 -0.00121 2.74054 R29 2.54061 0.00007 0.00096 -0.00023 0.00073 2.54135 R30 2.05601 0.00013 -0.00007 0.00025 0.00018 2.05619 R31 2.51267 0.00006 0.00104 -0.00023 0.00081 2.51348 R32 2.79137 -0.00002 -0.00007 -0.00001 -0.00007 2.79130 R33 2.04939 0.00019 -0.00014 0.00039 0.00025 2.04964 R34 2.57956 0.00004 0.00006 0.00006 0.00012 2.57968 R35 2.03960 0.00013 -0.00014 0.00028 0.00013 2.03973 R36 2.78672 -0.00005 0.00011 -0.00012 -0.00001 2.78670 R37 2.64480 -0.00025 0.00017 -0.00041 -0.00024 2.64456 R38 2.64322 -0.00032 0.00002 -0.00051 -0.00050 2.64272 R39 2.61400 0.00016 0.00004 0.00024 0.00027 2.61427 R40 2.04735 0.00023 -0.00022 0.00049 0.00026 2.04761 R41 2.64280 -0.00019 0.00005 -0.00032 -0.00027 2.64253 R42 2.04759 0.00012 -0.00014 0.00027 0.00013 2.04772 R43 2.64083 -0.00015 0.00005 -0.00023 -0.00017 2.64065 R44 2.70925 0.00018 -0.00014 0.00033 0.00019 2.70944 R45 2.61573 0.00021 0.00005 0.00033 0.00037 2.61610 R46 2.04785 0.00010 -0.00015 0.00023 0.00008 2.04793 R47 2.04539 0.00014 -0.00008 0.00029 0.00021 2.04560 A1 1.55407 -0.00029 0.00005 -0.00073 -0.00068 1.55339 A2 1.86973 0.00036 -0.00021 0.00103 0.00083 1.87056 A3 1.79550 0.00037 -0.00095 0.00072 -0.00023 1.79527 A4 1.79530 0.00018 -0.00031 0.00029 -0.00003 1.79527 A5 1.90824 -0.00048 0.00020 -0.00056 -0.00036 1.90788 A6 2.09461 0.00069 0.00101 -0.00013 0.00088 2.09550 A7 2.28018 -0.00021 -0.00122 0.00071 -0.00051 2.27967 A8 1.95486 0.00016 -0.00026 0.00032 0.00006 1.95492 A9 1.99908 -0.00018 0.00063 -0.00039 0.00024 1.99932 A10 2.15897 0.00001 -0.00021 -0.00014 -0.00035 2.15862 A11 2.12514 0.00016 -0.00042 0.00053 0.00011 2.12525 A12 1.92661 0.00011 0.00043 -0.00004 0.00038 1.92699 A13 2.21221 -0.00016 -0.00013 -0.00054 -0.00068 2.21153 A14 2.14436 0.00005 -0.00029 0.00059 0.00030 2.14466 A15 1.93323 0.00031 0.00113 -0.00070 0.00042 1.93366 A16 1.88855 -0.00028 -0.00169 0.00091 -0.00077 1.88777 A17 1.90137 -0.00000 0.00157 -0.00159 -0.00003 1.90134 A18 1.95993 -0.00011 -0.00120 0.00084 -0.00035 1.95957 A19 1.87497 0.00001 0.00064 -0.00007 0.00057 1.87554 A20 1.90502 0.00007 -0.00035 0.00052 0.00017 1.90520 A21 1.97282 -0.00016 0.00173 -0.00230 -0.00057 1.97225 A22 2.00801 0.00000 0.00036 0.00008 0.00044 2.00845 A23 2.00305 0.00013 -0.00031 0.00029 -0.00003 2.00302 A24 2.12735 0.00026 -0.00234 0.00388 0.00154 2.12889 A25 2.10572 -0.00011 -0.00057 -0.00051 -0.00108 2.10464 A26 2.03981 -0.00027 0.00072 -0.00212 -0.00141 2.03840 A27 2.15058 0.00038 -0.00181 0.00407 0.00226 2.15283 A28 1.93961 -0.00003 0.00041 0.00016 0.00057 1.94018 A29 2.08221 -0.00006 -0.00011 -0.00066 -0.00077 2.08144 A30 2.10257 0.00008 0.00074 -0.00128 -0.00055 2.10202 A31 2.10288 -0.00012 -0.00053 0.00009 -0.00045 2.10243 A32 2.07996 0.00014 0.00022 0.00029 0.00051 2.08047 A33 2.10028 -0.00001 0.00031 -0.00039 -0.00007 2.10021 A34 2.10954 0.00002 -0.00047 -0.00001 -0.00048 2.10906 A35 2.07360 -0.00008 -0.00002 -0.00042 -0.00044 2.07316 A36 2.08440 0.00006 0.00059 0.00006 0.00064 2.08504 A37 2.01782 0.00043 0.00100 0.00115 0.00215 2.01997 A38 2.06832 -0.00019 -0.00028 -0.00056 -0.00084 2.06749 A39 2.17907 -0.00023 -0.00041 -0.00073 -0.00114 2.17793 A40 2.15157 -0.00049 -0.00223 -0.00047 -0.00270 2.14887 A41 2.05866 0.00042 -0.00131 0.00187 0.00056 2.05921 A42 2.12303 -0.00062 -0.00014 -0.00196 -0.00210 2.12093 A43 2.09126 0.00020 0.00141 0.00049 0.00189 2.09315 A44 2.18786 -0.00027 -0.00004 0.00037 0.00033 2.18819 A45 2.02737 0.00028 -0.00034 0.00084 0.00049 2.02786 A46 2.15205 -0.00019 -0.00036 -0.00040 -0.00075 2.15130 A47 1.93469 0.00011 -0.00047 -0.00038 -0.00085 1.93385 A48 1.93803 -0.00002 0.00063 -0.00071 -0.00008 1.93795 A49 1.98835 0.00018 0.00007 0.00049 0.00055 1.98890 A50 2.19556 0.00011 -0.00028 0.00045 0.00017 2.19572 A51 2.09901 -0.00028 0.00019 -0.00087 -0.00068 2.09833 A52 1.93350 0.00015 -0.00002 0.00063 0.00061 1.93411 A53 2.10042 -0.00000 -0.00047 0.00008 -0.00039 2.10003 A54 2.24925 -0.00014 0.00048 -0.00069 -0.00021 2.24904 A55 1.99388 -0.00019 0.00013 -0.00060 -0.00047 1.99341 A56 2.07775 -0.00012 0.00012 -0.00035 -0.00022 2.07753 A57 2.21155 0.00030 -0.00026 0.00095 0.00070 2.21225 A58 2.11985 0.00025 -0.00023 0.00078 0.00054 2.12040 A59 2.08883 -0.00011 0.00012 -0.00033 -0.00021 2.08862 A60 2.07450 -0.00013 0.00012 -0.00045 -0.00033 2.07417 A61 2.10863 0.00009 -0.00008 0.00028 0.00020 2.10883 A62 2.10174 -0.00014 0.00025 -0.00058 -0.00033 2.10140 A63 2.07282 0.00005 -0.00017 0.00030 0.00013 2.07295 A64 2.08992 0.00018 -0.00024 0.00057 0.00033 2.09025 A65 2.09870 0.00007 -0.00020 0.00050 0.00030 2.09900 A66 2.09456 -0.00025 0.00044 -0.00107 -0.00063 2.09393 A67 2.09474 -0.00039 0.00050 -0.00122 -0.00073 2.09402 A68 2.09348 0.00020 -0.00016 0.00055 0.00039 2.09387 A69 2.09496 0.00019 -0.00034 0.00067 0.00034 2.09530 A70 2.08965 0.00027 -0.00042 0.00092 0.00050 2.09015 A71 2.09426 -0.00027 0.00050 -0.00113 -0.00062 2.09363 A72 2.09927 0.00001 -0.00009 0.00021 0.00013 2.09940 A73 2.10892 -0.00001 0.00013 -0.00010 0.00003 2.10895 A74 2.07659 -0.00016 0.00034 -0.00077 -0.00043 2.07617 A75 2.09767 0.00017 -0.00047 0.00087 0.00040 2.09807 A76 3.14358 -0.00019 -0.00123 -0.00317 -0.00440 3.13917 A77 3.14181 0.00000 0.00036 -0.00053 -0.00017 3.14164 D1 0.01335 -0.00013 0.00235 -0.00656 -0.00421 0.00914 D2 3.12996 -0.00008 0.00083 -0.00317 -0.00234 3.12762 D3 -0.01247 0.00013 -0.00218 0.00646 0.00428 -0.00819 D4 3.13538 0.00004 -0.00080 0.00236 0.00155 3.13693 D5 -0.80453 -0.00010 0.00007 -0.00317 -0.00309 -0.80762 D6 1.74960 0.00015 -0.00114 0.00067 -0.00047 1.74914 D7 2.97015 0.00013 -0.00086 0.00046 -0.00040 2.96975 D8 -0.00816 -0.00003 0.00032 -0.00117 -0.00085 -0.00901 D9 3.13331 0.00002 -0.00059 0.00098 0.00040 3.13370 D10 0.00880 -0.00002 0.00070 -0.00110 -0.00040 0.00839 D11 -3.13421 0.00011 -0.00171 0.00344 0.00173 -3.13248 D12 0.00165 -0.00007 0.00154 -0.00338 -0.00184 -0.00019 D13 3.12672 -0.00007 0.00083 -0.00212 -0.00129 3.12542 D14 0.00414 0.00007 -0.00116 0.00284 0.00168 0.00583 D15 -3.13733 0.00002 -0.00027 0.00073 0.00046 -3.13687 D16 -0.00693 0.00006 -0.00147 0.00293 0.00146 -0.00547 D17 3.13600 -0.00006 0.00083 -0.00140 -0.00057 3.13544 D18 -3.12966 0.00004 -0.00069 0.00151 0.00082 -3.12884 D19 0.01327 -0.00008 0.00161 -0.00283 -0.00121 0.01206 D20 -0.87573 -0.00009 0.00051 0.00347 0.00398 -0.87175 D21 -3.03109 0.00004 0.00242 0.00225 0.00467 -3.02642 D22 1.18297 0.00011 0.00292 0.00200 0.00492 1.18789 D23 2.24531 -0.00008 -0.00035 0.00502 0.00467 2.24998 D24 0.08994 0.00005 0.00155 0.00381 0.00536 0.09531 D25 -1.97918 0.00012 0.00206 0.00355 0.00561 -1.97357 D26 -0.01029 0.00010 -0.00183 0.00472 0.00289 -0.00740 D27 -3.12843 0.00004 -0.00039 0.00152 0.00113 -3.12730 D28 0.00033 0.00001 0.00009 0.00044 0.00053 0.00086 D29 -3.13895 -0.00002 0.00064 -0.00137 -0.00072 -3.13967 D30 1.13090 0.00041 0.00749 0.00321 0.01070 1.14161 D31 -1.37795 0.00025 0.00763 0.00073 0.00836 -1.36959 D32 -2.68512 0.00026 0.00866 -0.00039 0.00827 -2.67684 D33 -3.03859 0.00019 0.00530 0.00447 0.00977 -3.02882 D34 0.73574 0.00004 0.00544 0.00199 0.00743 0.74317 D35 -0.57143 0.00004 0.00647 0.00086 0.00734 -0.56409 D36 -0.94382 0.00023 0.00457 0.00557 0.01014 -0.93368 D37 2.83051 0.00007 0.00471 0.00309 0.00780 2.83831 D38 1.52334 0.00008 0.00574 0.00197 0.00771 1.53106 D39 -0.04277 0.00010 0.00021 0.00001 0.00021 -0.04256 D40 -2.56618 -0.00001 0.00124 -0.00372 -0.00248 -2.56866 D41 2.45442 0.00020 0.00049 0.00178 0.00228 2.45670 D42 -0.06899 0.00010 0.00152 -0.00194 -0.00041 -0.06940 D43 0.09986 0.00001 -0.00096 -0.00012 -0.00108 0.09878 D44 2.66601 -0.00001 -0.00029 0.00069 0.00040 2.66641 D45 -2.35647 0.00026 -0.00289 0.00447 0.00159 -2.35488 D46 0.20968 0.00025 -0.00221 0.00528 0.00307 0.21275 D47 -2.88254 -0.00014 0.00176 -0.00131 0.00044 -2.88210 D48 0.27099 -0.00010 0.00158 -0.00032 0.00126 0.27224 D49 -0.28757 0.00010 0.00005 0.00345 0.00351 -0.28406 D50 2.86596 0.00014 -0.00012 0.00445 0.00432 2.87029 D51 2.28105 0.00013 0.00199 0.00016 0.00215 2.28320 D52 -0.84861 0.00016 0.00182 0.00115 0.00297 -0.84564 D53 0.08403 0.00000 -0.00054 -0.00240 -0.00293 0.08110 D54 3.07487 -0.00002 -0.00086 0.00031 -0.00055 3.07432 D55 -2.47011 -0.00001 0.00029 -0.00513 -0.00483 -2.47494 D56 0.52074 -0.00004 -0.00004 -0.00242 -0.00245 0.51828 D57 1.25208 0.00002 -0.00135 -0.00203 -0.00338 1.24869 D58 -2.04027 -0.00001 -0.00168 0.00068 -0.00100 -2.04127 D59 -0.19666 -0.00018 0.00068 -0.00341 -0.00272 -0.19939 D60 -2.55681 -0.00006 0.00066 -0.00122 -0.00057 -2.55738 D61 2.31795 -0.00019 0.00266 -0.00651 -0.00386 2.31410 D62 -0.04220 -0.00008 0.00264 -0.00433 -0.00170 -0.04389 D63 3.13493 0.00006 0.00028 0.00068 0.00096 3.13588 D64 -0.19807 0.00002 0.00086 -0.00162 -0.00077 -0.19883 D65 -0.01874 0.00003 0.00046 -0.00032 0.00014 -0.01860 D66 2.93145 -0.00002 0.00104 -0.00262 -0.00158 2.92987 D67 -2.83124 0.00000 -0.00073 -0.00321 -0.00395 -2.83519 D68 0.50298 -0.00005 -0.00230 -0.00241 -0.00472 0.49826 D69 0.49780 0.00003 -0.00125 -0.00100 -0.00226 0.49554 D70 -2.45117 -0.00002 -0.00282 -0.00020 -0.00303 -2.45419 D71 -0.26893 0.00004 0.00112 0.00215 0.00327 -0.26566 D72 2.66620 0.00011 0.00284 0.00134 0.00417 2.67037 D73 2.73385 0.00003 -0.00081 0.00275 0.00194 2.73579 D74 -0.25128 -0.00004 -0.00038 -0.00040 -0.00078 -0.25206 D75 -0.12372 0.00003 0.00282 0.00014 0.00296 -0.12076 D76 2.99143 0.00009 0.00120 0.00375 0.00495 2.99639 D77 1.20978 0.00003 0.00283 0.00102 0.00385 1.21363 D78 -1.95825 0.00009 0.00121 0.00463 0.00584 -1.95241 D79 -2.71453 -0.00004 0.00243 -0.00104 0.00139 -2.71313 D80 0.40063 0.00002 0.00081 0.00257 0.00338 0.40402 D81 0.00973 -0.00011 0.00168 -0.00538 -0.00369 0.00604 D82 -3.13439 -0.00008 0.00108 -0.00340 -0.00232 -3.13672 D83 -3.13880 -0.00001 0.00016 -0.00082 -0.00067 -3.13947 D84 0.00026 0.00002 -0.00045 0.00115 0.00070 0.00096 D85 -3.10291 -0.00000 -0.00116 0.00014 -0.00102 -3.10393 D86 0.03869 -0.00000 -0.00117 0.00014 -0.00104 0.03765 D87 0.04132 -0.00003 -0.00053 -0.00192 -0.00244 0.03888 D88 -3.10026 -0.00003 -0.00054 -0.00192 -0.00246 -3.10273 D89 -3.13937 -0.00001 -0.00000 -0.00016 -0.00016 -3.13953 D90 0.00468 -0.00000 -0.00007 -0.00010 -0.00018 0.00451 D91 0.00222 -0.00001 0.00001 -0.00015 -0.00014 0.00208 D92 -3.13691 -0.00000 -0.00006 -0.00010 -0.00016 -3.13707 D93 3.14010 0.00000 -0.00001 0.00012 0.00012 3.14021 D94 -0.00150 0.00001 -0.00004 0.00031 0.00027 -0.00123 D95 -0.00149 0.00000 -0.00002 0.00012 0.00010 -0.00139 D96 3.14010 0.00001 -0.00006 0.00031 0.00025 3.14035 D97 -0.00138 0.00000 0.00002 0.00006 0.00007 -0.00131 D98 -3.14156 0.00000 -0.00003 0.00008 0.00005 -3.14151 D99 3.13779 0.00000 0.00008 0.00000 0.00009 3.13788 D100 -0.00239 0.00000 0.00004 0.00002 0.00007 -0.00232 D101 -0.00022 0.00000 -0.00003 0.00007 0.00004 -0.00018 D102 -3.14100 0.00000 -0.00007 0.00008 0.00000 -3.14100 D103 3.13997 0.00000 0.00001 0.00005 0.00006 3.14003 D104 -0.00081 0.00000 -0.00003 0.00006 0.00003 -0.00079 D105 0.00094 -0.00000 0.00002 -0.00010 -0.00009 0.00085 D106 -3.14113 -0.00000 0.00006 -0.00016 -0.00011 -3.14123 D107 -3.14147 -0.00000 0.00006 -0.00011 -0.00005 -3.14152 D108 -0.00034 -0.00000 0.00010 -0.00017 -0.00007 -0.00041 D109 -0.00007 0.00000 0.00001 0.00000 0.00002 -0.00005 D110 3.14153 -0.00001 0.00005 -0.00018 -0.00014 3.14139 D111 -3.14119 0.00000 -0.00003 0.00007 0.00004 -3.14116 D112 0.00040 -0.00000 0.00000 -0.00012 -0.00012 0.00029 Item Value Threshold Converged? Maximum Force 0.005445 0.000002 NO RMS Force 0.000409 0.000001 NO Maximum Displacement 0.065282 0.000006 NO RMS Displacement 0.010227 0.000004 NO Predicted change in Energy=-2.683734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676802 5.300407 7.289836 2 9 0 -1.143380 7.900817 3.767882 3 9 0 3.809307 9.715692 3.890155 4 8 0 3.131246 5.685105 4.876598 5 1 0 3.385527 5.427169 3.965246 6 7 0 5.371731 7.366336 0.982285 7 7 0 4.532459 5.978555 2.540017 8 7 0 5.015219 7.102626 3.121859 9 7 0 2.005448 7.554101 8.465863 10 7 0 -0.404820 9.349836 15.460618 11 6 0 4.765905 6.187684 1.258644 12 6 0 5.505684 7.915267 2.176518 13 6 0 4.925772 7.272850 4.563134 14 6 0 3.516698 6.999153 5.050892 15 6 0 2.371954 8.049561 4.902204 16 6 0 1.031411 7.530268 4.540222 17 6 0 0.072902 8.364380 4.104427 18 6 0 0.266198 9.796836 4.222247 19 6 0 1.543070 10.218003 4.194631 20 6 0 2.580872 9.403326 4.363065 21 6 0 3.014778 7.630275 6.280096 22 6 0 2.262531 6.942151 7.348933 23 6 0 1.046061 5.500200 8.872244 24 6 0 1.313444 6.752005 9.346588 25 6 0 0.938413 7.294571 10.665526 26 6 0 0.274607 6.511160 11.616346 27 6 0 -0.072947 7.034951 12.848692 28 6 0 0.242599 8.362944 13.152493 29 6 0 0.906836 9.155372 12.212546 30 6 0 1.249008 8.620825 10.982225 31 6 0 -0.114862 8.910128 14.428629 32 1 0 4.489789 5.464671 0.504736 33 1 0 5.941355 8.877774 2.399293 34 1 0 0.830024 6.472799 4.642424 35 1 0 -0.584891 10.413434 4.504004 36 1 0 3.617510 8.435998 6.684981 37 1 0 0.522994 4.689810 9.356732 38 1 0 0.025394 5.479258 11.399200 39 1 0 -0.586749 6.420092 13.578186 40 1 0 1.151506 10.184405 12.448488 41 1 0 1.763490 9.228133 10.248564 42 1 0 5.257549 8.277286 4.806416 43 1 0 5.586557 6.549784 5.047317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.207660 0.000000 3 F 5.966587 5.276157 0.000000 4 O 2.843786 4.940755 4.204578 0.000000 5 H 3.740149 5.164193 4.310065 0.980689 0.000000 6 N 7.596431 7.105765 4.051710 4.797081 4.074731 7 N 5.583498 6.117017 4.038814 2.740278 1.910696 8 N 5.636050 6.243621 2.978694 2.939019 2.484825 9 N 2.563237 5.666247 5.372475 4.200404 5.165657 10 N 9.353753 11.805303 12.319428 11.745446 12.723899 11 C 6.834113 6.644603 4.504084 4.001785 3.132015 12 C 6.902453 6.836864 3.009282 4.231077 3.726291 13 C 4.677739 6.153160 2.768912 2.416510 2.477168 14 C 3.359141 4.916853 2.968588 1.380462 1.914933 15 C 3.707003 3.696807 2.422028 2.483512 2.963471 16 C 3.598498 2.337420 3.593796 2.815508 3.208658 17 C 4.701836 1.344432 3.979029 4.138627 4.429454 18 C 5.622969 2.405878 3.559563 5.054009 5.374965 19 C 5.812137 3.573301 2.341121 4.851242 5.138030 20 C 5.120281 4.059783 1.352874 3.793652 4.076218 21 C 2.870199 4.865665 3.269871 2.401471 3.217090 22 C 1.744103 5.034203 4.695550 2.906419 3.873709 23 C 1.715157 6.050712 7.087109 4.510806 5.436641 24 C 2.543501 6.203041 6.692192 4.942014 5.916719 25 C 3.989636 7.230414 7.746580 6.396139 7.373555 26 C 4.706459 8.095691 9.080592 7.366611 8.330198 27 C 6.080390 9.184588 10.124903 8.697312 9.667555 28 C 6.768074 9.497654 10.017097 9.165454 10.144076 29 C 6.299736 8.780071 8.831788 8.414683 9.384102 30 C 4.984166 7.634702 7.619141 7.031355 8.000134 31 C 8.197713 10.757698 11.274194 10.591472 11.570052 32 H 7.346935 6.950937 5.476796 4.583383 3.632620 33 H 7.409547 7.281549 2.733205 4.922082 4.570683 34 H 3.016675 2.588123 4.467481 2.443547 2.842975 35 H 6.246533 2.677132 4.491395 6.025413 6.396665 36 H 3.736861 5.609097 3.079847 3.327780 4.062490 37 H 2.444618 6.657522 8.120517 5.278749 6.148651 38 H 4.432381 8.091167 9.415472 7.227242 8.158240 39 H 6.776481 9.937024 11.137514 9.491118 10.448612 40 H 7.123276 9.264675 8.973776 9.027547 9.979356 41 H 4.918193 7.225711 6.697196 6.578893 7.520533 42 H 5.277399 6.495551 2.237398 3.353431 3.512151 43 H 4.677181 6.982428 3.810593 2.608711 2.697346 6 7 8 9 10 6 N 0.000000 7 N 2.248742 0.000000 8 N 2.185045 1.354671 0.000000 9 N 8.207988 6.632027 6.149873 0.000000 10 N 15.713845 14.236719 13.662787 7.613189 0.000000 11 C 1.353743 1.319147 2.090657 7.837807 15.441232 12 C 1.321160 2.197760 1.339630 7.206799 14.610248 13 C 3.609723 2.433700 1.454046 4.882488 12.307893 14 C 4.486595 2.894457 2.444881 3.775430 11.369538 15 C 4.983094 3.812712 3.324631 3.616555 10.994602 16 C 5.614639 4.320413 4.250337 4.044746 11.163719 17 C 6.230686 5.294071 5.194609 4.838741 11.408875 18 C 6.516990 5.967424 5.569814 5.105206 11.267256 19 C 5.754113 5.444916 4.786672 5.055056 11.466056 20 C 4.834035 4.342954 3.572094 4.536926 11.492297 21 C 5.804455 4.361162 3.775532 2.408760 9.946482 22 C 7.097976 5.404328 5.046900 1.299272 8.871930 23 C 9.189414 7.244370 7.168606 2.303058 7.767331 24 C 9.317117 7.568996 7.250747 1.377644 6.861669 25 C 10.650100 8.981813 8.576952 2.458544 5.387141 26 C 11.823504 10.039558 9.745745 3.742870 4.826813 27 C 13.060091 11.339953 10.977491 4.878364 3.505851 28 C 13.244440 11.692428 11.179443 5.072117 2.592401 29 C 12.216984 10.807179 10.184948 4.220030 3.508308 30 C 10.888957 9.435757 8.847295 2.835873 4.829348 31 C 14.604457 13.096976 12.547025 6.472179 1.158629 32 H 2.149931 2.099587 3.131821 8.597511 16.208951 33 H 2.148681 3.226493 2.128610 7.351650 14.529108 34 H 5.901028 4.286306 4.497184 4.143612 11.262126 35 H 7.560997 7.050721 6.650791 5.530097 11.009589 36 H 6.061536 4.904782 4.053062 2.558911 9.696702 37 H 10.040189 8.012757 8.054527 3.345964 7.735251 38 H 11.859869 9.952289 9.800411 4.102444 5.626862 39 H 13.966230 12.175484 11.882032 5.843056 3.487127 40 H 12.538965 11.282634 10.555172 4.848610 3.491644 41 H 10.116799 8.811847 8.116739 2.457428 5.646404 42 H 3.932791 3.308547 2.067917 4.948809 12.113001 43 H 4.151794 2.779204 2.083134 5.051679 12.335872 11 12 13 14 15 11 C 0.000000 12 C 2.091485 0.000000 13 C 3.481781 2.538687 0.000000 14 C 4.074327 3.613496 1.516017 0.000000 15 C 4.740582 4.155438 2.690768 1.560738 0.000000 16 C 5.149537 5.074884 3.902927 2.592203 1.482482 17 C 5.904300 5.782184 4.995217 3.823528 2.453813 18 C 6.485081 5.931064 5.310210 4.368000 2.819489 19 C 5.937184 5.007762 4.500265 3.871612 2.426901 20 C 4.975153 3.943327 3.174509 2.670004 1.472073 21 C 5.510218 4.808865 2.593764 1.470096 1.577216 22 C 6.627799 6.182141 3.868189 2.618621 2.687901 23 C 8.501575 8.399614 6.063239 4.790996 4.900862 24 C 8.812082 8.386773 6.016779 4.834089 4.749384 25 C 10.215886 9.659632 7.289629 6.185382 5.986729 26 C 11.294175 10.883291 8.483001 7.338561 7.200364 27 C 12.588152 12.074410 9.679580 8.584435 8.375777 28 C 12.909520 12.180825 9.843653 8.843958 8.526408 29 C 11.986974 11.108965 8.843598 7.921487 7.537273 30 C 10.622465 9.805997 7.519332 6.553850 6.209187 31 C 14.306714 13.516452 11.198957 10.236308 9.883197 32 H 1.080446 3.135652 4.464323 4.895822 5.523097 33 H 3.149499 1.079749 2.879132 4.054523 4.437469 34 H 5.198309 5.479343 4.173909 2.768052 2.220633 35 H 7.551182 6.982345 6.343041 5.364647 3.806494 36 H 5.984886 4.915547 2.750763 2.178287 2.208855 37 H 9.264175 9.315913 7.002508 5.730234 5.877873 38 H 11.216291 11.001162 8.600143 7.402722 7.370465 39 H 13.434136 13.013505 10.601238 9.480946 9.310303 40 H 12.419753 11.385132 9.214176 8.394307 7.936842 41 H 9.953767 8.993640 6.793178 5.920970 5.508432 42 H 4.146666 2.666269 1.085428 2.173466 2.896152 43 H 3.893408 3.180026 1.092655 2.118081 3.550221 16 17 18 19 20 16 C 0.000000 17 C 1.343279 0.000000 18 C 2.413294 1.450232 0.000000 19 C 2.757743 2.367582 1.344822 0.000000 20 C 2.437327 2.726943 2.352105 1.330076 0.000000 21 C 2.640248 3.731900 4.059978 3.634752 2.647072 22 C 3.122562 4.164617 4.680891 4.604178 3.882542 23 C 4.784120 5.646472 6.379007 6.662187 6.158144 24 C 4.877130 5.623074 6.051991 6.213576 5.785446 25 C 6.130543 6.703852 6.944714 7.126328 6.845841 26 C 7.189079 7.739770 8.091256 8.392349 8.142086 27 C 8.396167 8.845950 9.064138 9.361416 9.200969 28 C 8.688313 9.049658 9.044662 9.239901 9.154451 29 C 7.843535 8.189183 8.041565 8.113010 8.029834 30 C 6.537282 6.982342 6.931538 6.979175 6.797018 31 C 10.049803 10.340321 10.251911 10.449592 10.431960 32 H 5.701948 6.393353 7.101144 6.700196 5.834695 33 H 5.523306 6.132682 6.031189 4.936027 3.927525 34 H 1.081315 2.107309 3.397597 3.838685 3.425127 35 H 3.305510 2.188830 1.088087 2.159195 3.325995 36 H 3.479691 4.385047 4.375869 3.698741 2.720595 37 H 5.614753 6.425866 7.246419 7.632087 7.168598 38 H 7.229404 7.844737 8.379028 8.755847 8.451980 39 H 9.248552 9.693684 9.983161 10.344629 10.190778 40 H 8.342634 8.608092 8.282815 8.263208 8.247863 41 H 6.000321 6.430753 6.235528 6.138284 5.944569 42 H 4.299900 5.232679 5.250130 4.235329 2.937537 43 H 4.686988 5.880663 6.287314 5.525640 4.200601 21 22 23 24 25 21 C 0.000000 22 C 1.477092 0.000000 23 C 3.890025 2.424768 0.000000 24 C 3.615144 2.219809 1.365106 0.000000 25 C 4.863742 3.588493 2.539138 1.474660 0.000000 26 C 6.102173 4.727411 3.024447 2.507785 1.399439 27 C 7.282507 5.975820 4.406788 3.777151 2.420014 28 C 7.446584 6.307146 5.211659 4.269279 2.794742 29 C 6.477908 5.512803 4.953513 3.762342 2.420092 30 C 5.119486 4.128679 3.772467 2.484340 1.398469 31 C 8.822202 7.723149 6.621840 5.703041 4.228516 32 H 6.341946 7.347561 9.048519 9.482866 10.917988 33 H 5.018142 6.463693 8.790393 8.614022 9.791148 34 H 2.965615 3.097992 4.345572 4.737173 6.079870 35 H 4.884475 5.315190 6.773581 6.360846 7.071925 36 H 1.084623 2.123294 4.473855 3.902397 4.932054 37 H 4.931633 3.482855 1.079379 2.208520 2.944537 38 H 6.306228 4.852783 2.725382 2.737183 2.160380 39 H 8.227858 6.869828 5.065388 4.650518 3.402120 40 H 6.931408 6.144270 5.894271 4.629187 3.402279 41 H 4.457309 3.725939 4.038125 2.673445 2.143192 42 H 2.760504 4.149351 6.479182 6.204483 7.345055 43 H 3.049797 4.062086 6.028914 6.064992 7.329682 26 27 28 29 30 26 C 0.000000 27 C 1.383412 0.000000 28 C 2.406216 1.398367 0.000000 29 C 2.783348 2.420918 1.397374 0.000000 30 C 2.408786 2.783211 2.406123 1.384382 0.000000 31 C 3.716943 2.452396 1.433774 2.452557 3.717733 32 H 11.930246 13.253588 13.652998 12.787949 11.412350 33 H 11.075512 12.196630 12.180813 11.032832 9.785237 34 H 6.996109 8.274914 8.737219 8.031740 6.706909 35 H 8.157934 9.017209 8.926680 7.951703 6.967351 36 H 6.260859 7.319409 7.295483 6.198324 4.910221 37 H 2.912880 4.248367 5.289455 5.314532 4.315344 38 H 1.083551 2.128586 3.381843 3.866819 3.397137 39 H 2.144538 1.083607 2.154926 3.402577 3.866813 40 H 3.867058 3.402721 2.153940 1.083716 2.145745 41 H 3.386671 3.865646 3.390349 2.143916 1.082485 42 H 8.621140 9.728093 9.737252 8.634263 7.370688 43 H 8.448104 9.650225 9.876200 8.945915 7.637191 31 32 33 34 35 31 C 0.000000 32 H 15.064818 0.000000 33 H 13.467878 4.164812 0.000000 34 H 10.129323 5.615217 6.077931 0.000000 35 H 10.048832 8.138598 7.027087 4.189242 0.000000 36 H 8.609267 6.912675 4.895156 3.974452 5.130993 37 H 6.628882 9.731068 9.762358 5.049555 7.585265 38 H 4.579080 11.773715 11.293664 6.876668 8.500721 39 H 2.673240 14.056996 13.176646 9.047533 9.914008 40 H 2.673654 13.269259 11.208759 8.649509 8.135254 41 H 4.593721 10.795301 8.898785 6.316014 6.318212 42 H 11.038581 5.196605 2.573406 4.783936 6.228057 43 H 11.228821 4.797437 3.543650 4.774356 7.301354 36 37 38 39 40 36 H 0.000000 37 H 5.545106 0.000000 38 H 6.623403 2.245553 0.000000 39 H 8.322015 4.695325 2.451095 0.000000 40 H 6.508158 6.335973 4.950510 4.297418 0.000000 41 H 4.094385 4.788587 4.289406 4.949253 2.475611 42 H 2.498785 7.482738 8.869566 10.702754 8.882453 43 H 3.180707 6.904363 8.509934 10.531014 9.362558 41 42 43 41 H 0.000000 42 H 6.536783 0.000000 43 H 6.988732 1.774978 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185882 0.0636866 0.0615359 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2033268500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.009889 -0.005668 0.003750 Rot= 1.000000 0.000116 -0.000009 -0.000365 Ang= 0.04 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2109 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2306 1472. Error on total polarization charges = 0.00873 SCF Done: E(RCAM-B3LYP) = -1754.11592900 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000211568 0.000002263 0.000002305 2 9 0.000368381 0.000187748 0.000102973 3 9 0.000528929 -0.000006442 -0.000105410 4 8 0.000113068 0.000306590 0.000341704 5 1 0.000055162 -0.000067210 -0.000522339 6 7 -0.000216208 -0.000154512 0.000777303 7 7 -0.000139250 0.000003640 -0.000121109 8 7 -0.000155451 0.000153884 0.000734984 9 7 -0.000030756 -0.000242988 -0.000202476 10 7 0.000818314 -0.001102215 -0.002780178 11 6 0.000117072 -0.000046976 -0.000371590 12 6 0.000255016 0.000043276 -0.000599936 13 6 0.000050335 -0.000058324 -0.000245989 14 6 -0.000151833 -0.000231159 0.000063188 15 6 -0.000240820 0.000447129 -0.000291264 16 6 0.000336000 -0.000308717 0.000086467 17 6 -0.000608089 0.000210189 -0.000154179 18 6 0.000242993 -0.000691545 0.000063623 19 6 0.000133902 0.000556946 -0.000104830 20 6 -0.000588716 -0.000359896 0.000202105 21 6 0.000142790 -0.000139892 0.000107273 22 6 -0.000140364 0.000116884 0.000174616 23 6 -0.000059285 0.000094916 -0.000104614 24 6 0.000050453 0.000045240 0.000118166 25 6 -0.000008789 -0.000108104 0.000006489 26 6 0.000042269 0.000274035 0.000062537 27 6 0.000147649 0.000053257 -0.000290098 28 6 0.000016720 0.000223160 0.000145750 29 6 -0.000065237 -0.000414605 -0.000175955 30 6 0.000018134 0.000077857 0.000057076 31 6 -0.000899761 0.001043514 0.002910280 32 1 -0.000007348 -0.000043539 -0.000080430 33 1 -0.000055447 0.000142870 -0.000029243 34 1 -0.000080585 -0.000017096 0.000055913 35 1 -0.000096945 0.000062998 -0.000038640 36 1 0.000012451 0.000078314 0.000051096 37 1 -0.000073336 -0.000020378 0.000106873 38 1 -0.000024595 -0.000126984 -0.000080026 39 1 -0.000044071 0.000015246 0.000109119 40 1 -0.000010144 0.000076127 0.000081684 41 1 0.000024932 -0.000035823 -0.000098980 42 1 -0.000063899 0.000104654 -0.000009407 43 1 0.000074790 -0.000144329 0.000045167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910280 RMS 0.000452025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003099405 RMS 0.000236404 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-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= -3.02D-05 DEPred=-2.68D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 4.2151D-01 1.1046D-01 Trust test= 1.13D+00 RLast= 3.68D-02 DXMaxT set to 2.51D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00532 0.01031 0.01054 0.01102 0.01175 Eigenvalues --- 0.01440 0.01578 0.01632 0.01640 0.01678 Eigenvalues --- 0.01715 0.01799 0.01804 0.01876 0.01993 Eigenvalues --- 0.02076 0.02115 0.02123 0.02146 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02230 0.02235 Eigenvalues --- 0.02240 0.02268 0.02350 0.02398 0.02497 Eigenvalues --- 0.02513 0.02563 0.02568 0.02591 0.02715 Eigenvalues --- 0.02914 0.03270 0.04568 0.05323 0.05638 Eigenvalues --- 0.06502 0.09158 0.09278 0.11100 0.12601 Eigenvalues --- 0.13152 0.15762 0.15968 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16162 0.17555 0.17954 0.20259 0.20746 Eigenvalues --- 0.21997 0.22562 0.22951 0.23151 0.23403 Eigenvalues --- 0.23611 0.23955 0.24181 0.24490 0.24567 Eigenvalues --- 0.24874 0.24978 0.24997 0.24999 0.25000 Eigenvalues --- 0.29357 0.29649 0.30395 0.30426 0.31202 Eigenvalues --- 0.32831 0.33234 0.33419 0.34402 0.34927 Eigenvalues --- 0.34996 0.35241 0.35269 0.35356 0.35429 Eigenvalues --- 0.35468 0.35476 0.35604 0.35651 0.35796 Eigenvalues --- 0.35918 0.35987 0.36016 0.38958 0.40345 Eigenvalues --- 0.41657 0.42117 0.42745 0.45989 0.46115 Eigenvalues --- 0.47045 0.47748 0.48022 0.48463 0.48881 Eigenvalues --- 0.49997 0.50977 0.51488 0.52079 0.54049 Eigenvalues --- 0.54917 0.55560 0.57012 0.58646 0.60013 Eigenvalues --- 0.62330 0.64936 1.30105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.90202103D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73885 -0.20444 -0.07435 -0.46007 Iteration 1 RMS(Cart)= 0.01264972 RMS(Int)= 0.00003253 Iteration 2 RMS(Cart)= 0.00006586 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29588 -0.00004 -0.00036 -0.00009 -0.00045 3.29542 R2 3.24118 0.00011 -0.00032 0.00062 0.00030 3.24147 R3 2.54061 -0.00042 0.00160 -0.00149 0.00011 2.54072 R4 2.55656 0.00051 -0.00125 0.00167 0.00042 2.55698 R5 1.85323 0.00052 -0.00031 0.00145 0.00115 1.85438 R6 2.60870 -0.00025 -0.00090 -0.00041 -0.00131 2.60739 R7 2.55820 -0.00022 0.00002 -0.00059 -0.00058 2.55763 R8 2.49663 -0.00036 0.00071 -0.00089 -0.00018 2.49645 R9 2.55996 0.00031 -0.00133 0.00152 0.00019 2.56015 R10 2.49283 0.00007 0.00020 0.00006 0.00025 2.49308 R11 2.53153 0.00027 -0.00075 0.00084 0.00009 2.53163 R12 2.74775 -0.00033 0.00074 -0.00155 -0.00081 2.74694 R13 2.45527 -0.00025 0.00043 -0.00068 -0.00025 2.45502 R14 2.60337 -0.00009 -0.00063 -0.00004 -0.00067 2.60270 R15 2.18949 -0.00310 0.00066 -0.00344 -0.00277 2.18672 R16 2.04175 0.00009 -0.00017 0.00045 0.00028 2.04203 R17 2.04043 0.00010 -0.00007 0.00040 0.00033 2.04076 R18 2.86486 -0.00016 -0.00017 -0.00057 -0.00074 2.86412 R19 2.05116 0.00008 -0.00002 0.00004 0.00002 2.05118 R20 2.06482 0.00016 0.00007 0.00065 0.00072 2.06554 R21 2.94937 -0.00015 0.00395 -0.00102 0.00294 2.95230 R22 2.77808 0.00012 -0.00131 0.00047 -0.00084 2.77723 R23 2.80148 -0.00011 -0.00186 0.00021 -0.00165 2.79983 R24 2.78181 -0.00019 -0.00265 0.00088 -0.00177 2.78005 R25 2.98051 0.00019 0.00225 0.00084 0.00309 2.98360 R26 2.53843 0.00017 -0.00005 0.00043 0.00036 2.53879 R27 2.04339 0.00004 -0.00014 0.00023 0.00009 2.04348 R28 2.74054 -0.00023 -0.00214 -0.00036 -0.00250 2.73804 R29 2.54135 0.00014 0.00265 -0.00060 0.00205 2.54339 R30 2.05619 0.00010 0.00001 0.00040 0.00041 2.05660 R31 2.51348 0.00003 0.00288 -0.00091 0.00198 2.51546 R32 2.79130 0.00005 -0.00019 0.00026 0.00007 2.79137 R33 2.04964 0.00008 -0.00003 0.00035 0.00033 2.04997 R34 2.57968 -0.00004 0.00025 -0.00017 0.00008 2.57976 R35 2.03973 0.00010 -0.00017 0.00045 0.00028 2.04001 R36 2.78670 -0.00006 0.00022 -0.00031 -0.00009 2.78661 R37 2.64456 -0.00014 0.00010 -0.00046 -0.00036 2.64420 R38 2.64272 -0.00007 -0.00052 -0.00005 -0.00058 2.64214 R39 2.61427 -0.00003 0.00039 -0.00021 0.00018 2.61445 R40 2.04761 0.00014 -0.00019 0.00063 0.00044 2.04805 R41 2.64253 -0.00005 -0.00020 -0.00008 -0.00028 2.64225 R42 2.04772 0.00009 -0.00016 0.00039 0.00022 2.04795 R43 2.64065 -0.00005 -0.00007 -0.00014 -0.00022 2.64044 R44 2.70944 0.00011 -0.00010 0.00043 0.00033 2.70977 R45 2.61610 -0.00000 0.00052 -0.00015 0.00037 2.61647 R46 2.04793 0.00009 -0.00024 0.00042 0.00018 2.04810 R47 2.04560 0.00006 0.00005 0.00022 0.00027 2.04587 A1 1.55339 -0.00002 -0.00071 0.00030 -0.00042 1.55297 A2 1.87056 -0.00007 -0.00018 -0.00007 -0.00025 1.87031 A3 1.79527 0.00046 -0.00245 0.00352 0.00106 1.79634 A4 1.79527 0.00010 -0.00135 0.00185 0.00050 1.79577 A5 1.90788 -0.00016 0.00063 -0.00079 -0.00017 1.90771 A6 2.09550 -0.00001 0.00125 -0.00068 0.00057 2.09607 A7 2.27967 0.00017 -0.00188 0.00147 -0.00041 2.27926 A8 1.95492 0.00015 -0.00051 0.00085 0.00035 1.95526 A9 1.99932 -0.00025 0.00210 -0.00298 -0.00088 1.99843 A10 2.15862 0.00010 -0.00108 0.00125 0.00017 2.15878 A11 2.12525 0.00015 -0.00102 0.00174 0.00072 2.12597 A12 1.92699 -0.00015 0.00107 -0.00157 -0.00050 1.92649 A13 2.21153 0.00003 -0.00101 0.00060 -0.00042 2.21112 A14 2.14466 0.00012 -0.00004 0.00096 0.00091 2.14557 A15 1.93366 -0.00032 0.00148 -0.00336 -0.00188 1.93178 A16 1.88777 0.00011 -0.00134 0.00134 -0.00000 1.88777 A17 1.90134 0.00009 0.00082 -0.00035 0.00047 1.90181 A18 1.95957 0.00003 -0.00119 0.00069 -0.00050 1.95907 A19 1.87554 0.00010 0.00073 0.00035 0.00108 1.87663 A20 1.90520 0.00000 -0.00045 0.00134 0.00089 1.90609 A21 1.97225 -0.00005 0.00165 -0.00215 -0.00050 1.97174 A22 2.00845 0.00012 0.00098 -0.00152 -0.00054 2.00791 A23 2.00302 0.00012 -0.00036 0.00303 0.00267 2.00569 A24 2.12889 -0.00017 -0.00280 0.00122 -0.00158 2.12731 A25 2.10464 -0.00005 -0.00058 0.00057 -0.00002 2.10462 A26 2.03840 -0.00000 -0.00057 -0.00103 -0.00160 2.03680 A27 2.15283 -0.00019 0.00011 -0.00049 -0.00038 2.15246 A28 1.94018 0.00017 0.00142 0.00058 0.00198 1.94216 A29 2.08144 -0.00003 -0.00062 -0.00031 -0.00093 2.08051 A30 2.10202 -0.00010 -0.00032 0.00074 0.00042 2.10244 A31 2.10243 -0.00020 -0.00135 -0.00041 -0.00179 2.10064 A32 2.08047 0.00015 0.00089 0.00058 0.00149 2.08196 A33 2.10021 0.00005 0.00045 -0.00018 0.00029 2.10050 A34 2.10906 0.00006 -0.00154 0.00090 -0.00063 2.10843 A35 2.07316 -0.00004 -0.00058 -0.00015 -0.00072 2.07243 A36 2.08504 -0.00002 0.00196 -0.00077 0.00117 2.08621 A37 2.01997 0.00032 0.00419 0.00084 0.00502 2.02499 A38 2.06749 -0.00016 -0.00152 -0.00034 -0.00186 2.06562 A39 2.17793 -0.00014 -0.00211 0.00002 -0.00210 2.17582 A40 2.14887 -0.00044 -0.00700 -0.00007 -0.00708 2.14179 A41 2.05921 -0.00029 -0.00172 0.00036 -0.00137 2.05784 A42 2.12093 0.00010 -0.00248 0.00005 -0.00243 2.11849 A43 2.09315 0.00019 0.00484 -0.00043 0.00440 2.09755 A44 2.18819 0.00014 0.00041 0.00042 0.00083 2.18903 A45 2.02786 -0.00004 -0.00025 0.00084 0.00059 2.02845 A46 2.15130 0.00016 -0.00158 0.00037 -0.00121 2.15008 A47 1.93385 -0.00008 -0.00175 0.00004 -0.00172 1.93213 A48 1.93795 -0.00006 0.00109 -0.00082 0.00026 1.93821 A49 1.98890 -0.00003 0.00079 -0.00057 0.00022 1.98912 A50 2.19572 0.00010 -0.00038 0.00085 0.00046 2.19619 A51 2.09833 -0.00008 -0.00043 -0.00027 -0.00070 2.09764 A52 1.93411 -0.00004 0.00069 -0.00037 0.00032 1.93443 A53 2.10003 0.00011 -0.00144 0.00127 -0.00017 2.09985 A54 2.24904 -0.00007 0.00075 -0.00090 -0.00016 2.24889 A55 1.99341 -0.00006 -0.00026 -0.00023 -0.00049 1.99292 A56 2.07753 -0.00003 -0.00000 -0.00017 -0.00018 2.07735 A57 2.21225 0.00009 0.00026 0.00040 0.00067 2.21292 A58 2.12040 0.00008 0.00013 0.00041 0.00054 2.12094 A59 2.08862 -0.00004 0.00000 -0.00023 -0.00022 2.08840 A60 2.07417 -0.00004 -0.00013 -0.00018 -0.00032 2.07385 A61 2.10883 0.00004 0.00008 0.00016 0.00023 2.10907 A62 2.10140 -0.00007 0.00015 -0.00060 -0.00045 2.10095 A63 2.07295 0.00003 -0.00022 0.00044 0.00022 2.07316 A64 2.09025 0.00010 -0.00015 0.00060 0.00045 2.09070 A65 2.09900 0.00004 -0.00007 0.00047 0.00040 2.09939 A66 2.09393 -0.00013 0.00023 -0.00107 -0.00085 2.09309 A67 2.09402 -0.00020 0.00023 -0.00123 -0.00100 2.09301 A68 2.09387 0.00004 0.00002 0.00027 0.00029 2.09416 A69 2.09530 0.00017 -0.00025 0.00096 0.00071 2.09601 A70 2.09015 0.00016 -0.00031 0.00106 0.00075 2.09090 A71 2.09363 -0.00015 0.00036 -0.00121 -0.00086 2.09278 A72 2.09940 -0.00001 -0.00004 0.00015 0.00011 2.09951 A73 2.10895 -0.00005 0.00029 -0.00041 -0.00012 2.10884 A74 2.07617 -0.00007 0.00023 -0.00070 -0.00047 2.07570 A75 2.09807 0.00012 -0.00053 0.00111 0.00058 2.09865 A76 3.13917 0.00019 -0.00231 0.01315 0.01084 3.15001 A77 3.14164 0.00002 -0.00003 0.00085 0.00083 3.14246 D1 0.00914 0.00008 -0.00008 0.00144 0.00137 0.01051 D2 3.12762 0.00005 -0.00110 0.00180 0.00070 3.12832 D3 -0.00819 -0.00008 0.00058 -0.00201 -0.00143 -0.00963 D4 3.13693 -0.00002 0.00015 -0.00054 -0.00039 3.13655 D5 -0.80762 0.00001 -0.00498 -0.00030 -0.00528 -0.81290 D6 1.74914 -0.00019 -0.00623 -0.00350 -0.00972 1.73941 D7 2.96975 -0.00001 -0.00572 -0.00243 -0.00815 2.96159 D8 -0.00901 0.00005 -0.00031 0.00196 0.00166 -0.00736 D9 3.13370 -0.00000 -0.00055 0.00065 0.00011 3.13381 D10 0.00839 -0.00002 0.00071 -0.00175 -0.00104 0.00735 D11 -3.13248 0.00005 -0.00175 0.00374 0.00199 -3.13049 D12 -0.00019 0.00004 0.00065 0.00015 0.00080 0.00061 D13 3.12542 0.00003 0.00033 0.00019 0.00052 3.12594 D14 0.00583 -0.00006 -0.00020 -0.00135 -0.00155 0.00428 D15 -3.13687 -0.00001 0.00004 -0.00007 -0.00003 -3.13690 D16 -0.00547 -0.00002 -0.00089 0.00108 0.00018 -0.00529 D17 3.13544 -0.00008 0.00145 -0.00416 -0.00271 3.13272 D18 -3.12884 -0.00000 -0.00058 0.00106 0.00048 -3.12836 D19 0.01206 -0.00007 0.00176 -0.00417 -0.00241 0.00965 D20 -0.87175 -0.00003 0.00860 -0.00168 0.00692 -0.86483 D21 -3.02642 0.00007 0.01003 -0.00128 0.00875 -3.01767 D22 1.18789 -0.00004 0.01086 -0.00345 0.00742 1.19531 D23 2.24998 -0.00005 0.00824 -0.00166 0.00658 2.25656 D24 0.09531 0.00006 0.00967 -0.00126 0.00841 0.10372 D25 -1.97357 -0.00006 0.01051 -0.00343 0.00708 -1.96649 D26 -0.00740 -0.00005 -0.00045 -0.00046 -0.00091 -0.00830 D27 -3.12730 -0.00003 0.00051 -0.00081 -0.00029 -3.12759 D28 0.00086 -0.00001 0.00091 -0.00116 -0.00024 0.00062 D29 -3.13967 0.00000 0.00055 -0.00031 0.00024 -3.13943 D30 1.14161 -0.00004 0.00442 -0.00260 0.00183 1.14343 D31 -1.36959 0.00006 0.00419 0.00200 0.00619 -1.36339 D32 -2.67684 0.00005 0.00537 0.00058 0.00595 -2.67090 D33 -3.02882 -0.00011 0.00294 -0.00278 0.00016 -3.02866 D34 0.74317 -0.00001 0.00270 0.00182 0.00452 0.74770 D35 -0.56409 -0.00002 0.00388 0.00039 0.00428 -0.55981 D36 -0.93368 -0.00003 0.00215 -0.00048 0.00167 -0.93201 D37 2.83831 0.00008 0.00191 0.00413 0.00604 2.84435 D38 1.53106 0.00006 0.00309 0.00270 0.00579 1.53685 D39 -0.04256 0.00014 0.00022 0.00410 0.00431 -0.03825 D40 -2.56866 0.00011 -0.00198 0.00565 0.00367 -2.56499 D41 2.45670 -0.00002 0.00064 -0.00077 -0.00013 2.45656 D42 -0.06940 -0.00005 -0.00157 0.00078 -0.00078 -0.07018 D43 0.09878 -0.00003 -0.00278 0.00281 0.00004 0.09882 D44 2.66641 0.00000 0.00009 0.00346 0.00354 2.66996 D45 -2.35488 -0.00006 -0.00446 0.00146 -0.00300 -2.35788 D46 0.21275 -0.00003 -0.00160 0.00211 0.00051 0.21326 D47 -2.88210 0.00010 0.00332 0.00219 0.00552 -2.87658 D48 0.27224 0.00010 0.00352 0.00332 0.00684 0.27909 D49 -0.28406 0.00001 0.00491 0.00053 0.00545 -0.27861 D50 2.87029 0.00002 0.00512 0.00167 0.00678 2.87706 D51 2.28320 0.00006 0.00561 0.00243 0.00804 2.29124 D52 -0.84564 0.00007 0.00581 0.00356 0.00937 -0.83627 D53 0.08110 -0.00001 -0.00627 -0.00259 -0.00886 0.07224 D54 3.07432 0.00001 -0.00184 -0.00275 -0.00458 3.06974 D55 -2.47494 0.00001 -0.00778 -0.00064 -0.00842 -2.48336 D56 0.51828 0.00003 -0.00335 -0.00080 -0.00414 0.51414 D57 1.24869 -0.00007 -0.00839 -0.00217 -0.01055 1.23814 D58 -2.04127 -0.00005 -0.00395 -0.00233 -0.00627 -2.04754 D59 -0.19939 -0.00003 -0.00263 -0.00115 -0.00376 -0.20315 D60 -2.55738 -0.00002 -0.00026 -0.00025 -0.00052 -2.55790 D61 2.31410 0.00011 -0.00131 0.00083 -0.00048 2.31362 D62 -0.04389 0.00013 0.00105 0.00172 0.00277 -0.04112 D63 3.13588 0.00002 0.00144 -0.00070 0.00072 3.13660 D64 -0.19883 0.00005 0.00039 -0.00081 -0.00043 -0.19927 D65 -0.01860 0.00001 0.00124 -0.00184 -0.00061 -0.01921 D66 2.92987 0.00004 0.00019 -0.00195 -0.00176 2.92810 D67 -2.83519 0.00006 -0.00667 0.00171 -0.00498 -2.84017 D68 0.49826 -0.00003 -0.00936 -0.00110 -0.01047 0.48779 D69 0.49554 0.00002 -0.00553 0.00170 -0.00385 0.49169 D70 -2.45419 -0.00006 -0.00822 -0.00111 -0.00935 -2.46354 D71 -0.26566 -0.00004 0.00683 -0.00207 0.00474 -0.26092 D72 2.67037 0.00005 0.00985 0.00091 0.01073 2.68110 D73 2.73579 0.00001 0.00266 0.00153 0.00419 2.73998 D74 -0.25206 0.00002 -0.00204 0.00167 -0.00036 -0.25242 D75 -0.12076 0.00006 0.00853 0.00234 0.01087 -0.10989 D76 2.99639 0.00004 0.00746 0.00271 0.01017 3.00656 D77 1.21363 0.00005 0.00960 0.00185 0.01145 1.22508 D78 -1.95241 0.00003 0.00854 0.00222 0.01075 -1.94166 D79 -2.71313 0.00003 0.00616 0.00128 0.00743 -2.70570 D80 0.40402 0.00000 0.00509 0.00165 0.00674 0.41075 D81 0.00604 0.00007 -0.00096 0.00223 0.00127 0.00731 D82 -3.13672 0.00005 -0.00056 0.00130 0.00074 -3.13597 D83 -3.13947 0.00001 -0.00049 0.00060 0.00011 -3.13936 D84 0.00096 -0.00001 -0.00009 -0.00032 -0.00041 0.00055 D85 -3.10393 -0.00003 -0.00317 -0.00208 -0.00525 -3.10918 D86 0.03765 -0.00003 -0.00322 -0.00184 -0.00506 0.03259 D87 0.03888 -0.00001 -0.00359 -0.00112 -0.00470 0.03418 D88 -3.10273 -0.00001 -0.00364 -0.00087 -0.00451 -3.10724 D89 -3.13953 -0.00000 -0.00016 -0.00010 -0.00026 -3.13978 D90 0.00451 -0.00000 -0.00031 -0.00018 -0.00049 0.00402 D91 0.00208 -0.00001 -0.00011 -0.00034 -0.00045 0.00163 D92 -3.13707 -0.00001 -0.00026 -0.00043 -0.00068 -3.13775 D93 3.14021 0.00000 0.00009 0.00005 0.00013 3.14035 D94 -0.00123 0.00000 0.00019 0.00007 0.00027 -0.00096 D95 -0.00139 0.00000 0.00003 0.00029 0.00032 -0.00107 D96 3.14035 0.00001 0.00014 0.00031 0.00045 3.14080 D97 -0.00131 0.00000 0.00010 0.00016 0.00026 -0.00105 D98 -3.14151 0.00000 0.00000 0.00006 0.00006 -3.14145 D99 3.13788 0.00001 0.00024 0.00024 0.00048 3.13837 D100 -0.00232 0.00000 0.00015 0.00014 0.00029 -0.00203 D101 -0.00018 0.00000 -0.00001 0.00008 0.00007 -0.00011 D102 -3.14100 -0.00000 -0.00013 0.00007 -0.00006 -3.14105 D103 3.14003 0.00000 0.00008 0.00018 0.00026 3.14030 D104 -0.00079 0.00000 -0.00003 0.00017 0.00014 -0.00065 D105 0.00085 -0.00000 -0.00006 -0.00013 -0.00020 0.00065 D106 -3.14123 -0.00000 0.00000 -0.00017 -0.00017 -3.14140 D107 -3.14152 -0.00000 0.00005 -0.00012 -0.00007 -3.14158 D108 -0.00041 -0.00000 0.00012 -0.00016 -0.00005 -0.00046 D109 -0.00005 0.00000 0.00005 -0.00006 -0.00000 -0.00005 D110 3.14139 -0.00000 -0.00006 -0.00008 -0.00014 3.14125 D111 -3.14116 -0.00000 -0.00001 -0.00001 -0.00003 -3.14118 D112 0.00029 -0.00000 -0.00012 -0.00004 -0.00016 0.00012 Item Value Threshold Converged? Maximum Force 0.003099 0.000002 NO RMS Force 0.000236 0.000001 NO Maximum Displacement 0.062142 0.000006 NO RMS Displacement 0.012648 0.000004 NO Predicted change in Energy=-1.955235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695399 5.287570 7.299349 2 9 0 -1.137660 7.898160 3.777089 3 9 0 3.817874 9.711735 3.906629 4 8 0 3.135411 5.679952 4.872700 5 1 0 3.381790 5.428749 3.956656 6 7 0 5.356037 7.383511 0.979605 7 7 0 4.513833 5.991246 2.530609 8 7 0 5.009318 7.106616 3.118698 9 7 0 2.010140 7.547109 8.467639 10 7 0 -0.416924 9.373282 15.445137 11 6 0 4.742883 6.207500 1.249487 12 6 0 5.501619 7.922391 2.176948 13 6 0 4.929114 7.267038 4.561209 14 6 0 3.522102 6.992098 5.052993 15 6 0 2.376903 8.044891 4.908434 16 6 0 1.036572 7.525505 4.549388 17 6 0 0.079906 8.360576 4.110795 18 6 0 0.274845 9.791904 4.223222 19 6 0 1.551410 10.217670 4.199422 20 6 0 2.586365 9.398429 4.371490 21 6 0 3.024212 7.620689 6.284596 22 6 0 2.272525 6.932269 7.353685 23 6 0 1.058494 5.491294 8.878954 24 6 0 1.319571 6.745838 9.349687 25 6 0 0.939093 7.292340 10.665380 26 6 0 0.270862 6.512667 11.615892 27 6 0 -0.081369 7.040470 12.845303 28 6 0 0.233388 8.369014 13.146819 29 6 0 0.901712 9.157554 12.206670 30 6 0 1.248818 8.619160 10.979190 31 6 0 -0.129085 8.920206 14.420007 32 1 0 4.456905 5.492757 0.491173 33 1 0 5.944752 8.880770 2.403610 34 1 0 0.832494 6.469002 4.656620 35 1 0 -0.578910 10.410062 4.494131 36 1 0 3.627459 8.426405 6.689191 37 1 0 0.537481 4.680395 9.365133 38 1 0 0.021592 5.480169 11.400490 39 1 0 -0.598656 6.428451 13.574899 40 1 0 1.145740 10.187277 12.440685 41 1 0 1.766480 9.223744 10.245304 42 1 0 5.262492 8.269812 4.809155 43 1 0 5.592012 6.539720 5.036926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.219935 0.000000 3 F 5.965625 5.278555 0.000000 4 O 2.848899 4.937605 4.201705 0.000000 5 H 3.746658 5.153219 4.305420 0.981296 0.000000 6 N 7.598184 7.089350 4.044013 4.794735 4.072048 7 N 5.583870 6.093390 4.027385 2.735386 1.905658 8 N 5.636385 6.232604 2.971030 2.936566 2.483195 9 N 2.563099 5.659782 5.362492 4.204295 5.168930 10 N 9.354615 11.782987 12.295741 11.748881 12.726931 11 C 6.836246 6.620264 4.493963 3.998743 3.128544 12 C 6.904244 6.829426 3.004754 4.230195 3.725491 13 C 4.676817 6.149707 2.764032 2.415210 2.477701 14 C 3.359818 4.915512 2.966152 1.379769 1.914602 15 C 3.712646 3.695080 2.420409 2.483858 2.959710 16 C 3.606202 2.337220 3.595606 2.813489 3.201214 17 C 4.713816 1.344490 3.979914 4.135499 4.418349 18 C 5.636449 2.404260 3.558049 5.051020 5.362955 19 C 5.825475 3.576253 2.340632 4.853169 5.132542 20 C 5.124973 4.058630 1.353096 3.792062 4.069785 21 C 2.870350 4.866801 3.264522 2.402556 3.217417 22 C 1.743864 5.035310 4.689961 2.910010 3.876964 23 C 1.715314 6.053522 7.081689 4.516553 5.443403 24 C 2.543949 6.198360 6.683184 4.947403 5.922183 25 C 3.990146 7.220005 7.734441 6.401464 7.378802 26 C 4.707729 8.083957 9.069072 7.373581 8.337665 27 C 6.081708 9.169727 10.111363 8.704085 9.674666 28 C 6.769467 9.481209 10.001628 9.171360 10.149714 29 C 6.299882 8.763728 8.814862 8.418446 9.387092 30 C 4.983990 7.621376 7.603611 7.034728 8.002767 31 C 8.199302 10.739344 11.257714 10.597512 11.575761 32 H 7.349781 6.919709 5.465663 4.580302 3.628987 33 H 7.411906 7.280969 2.733711 4.922808 4.571343 34 H 3.020663 2.587967 4.471050 2.443914 2.840948 35 H 6.267508 2.671329 4.490493 6.026063 6.386666 36 H 3.735965 5.609433 3.070990 3.329378 4.063624 37 H 2.444769 6.662307 8.116072 5.284913 6.156440 38 H 4.433743 8.081261 9.406160 7.235179 8.167266 39 H 6.778409 9.922079 11.124798 9.499041 10.457244 40 H 7.123383 9.247262 8.955253 9.030458 9.981095 41 H 4.917028 7.213113 6.680206 6.580069 7.520526 42 H 5.274371 6.493476 2.231729 3.351998 3.512184 43 H 4.676541 6.980045 3.806155 2.607885 2.699318 6 7 8 9 10 6 N 0.000000 7 N 2.247960 0.000000 8 N 2.184629 1.354771 0.000000 9 N 8.203197 6.628537 6.148192 0.000000 10 N 15.701525 14.231499 13.657342 7.609930 0.000000 11 C 1.353438 1.319282 2.091254 7.833527 15.432507 12 C 1.321067 2.197753 1.339680 7.204446 14.600653 13 C 3.608838 2.433811 1.453618 4.884572 12.307570 14 C 4.484307 2.889230 2.442626 3.775430 11.365854 15 C 4.974773 3.799735 3.318603 3.612511 10.981448 16 C 5.605470 4.303576 4.243236 4.037449 11.146492 17 C 6.212613 5.269764 5.182255 4.834214 11.390335 18 C 6.491527 5.939609 5.553915 5.105431 11.251007 19 C 5.733661 5.424348 4.775327 5.055690 11.447857 20 C 4.820359 4.325837 3.562667 4.531872 11.473711 21 C 5.799707 4.355052 3.771980 2.408200 9.941253 22 C 7.095108 5.401023 5.045349 1.299141 8.869232 23 C 9.189618 7.245053 7.169297 2.302430 7.769263 24 C 9.314395 7.567862 7.250491 1.377291 6.861006 25 C 10.645748 8.980317 8.576341 2.458072 5.386574 26 C 11.821505 10.040769 9.747207 3.742547 4.829004 27 C 13.056717 11.340620 10.978448 4.878016 3.509095 28 C 13.238348 11.691018 11.178836 5.072190 2.591086 29 C 12.207998 10.802734 10.181847 4.219301 3.503286 30 C 10.880615 9.431053 8.844008 2.834924 4.825772 31 C 14.597685 13.095544 12.546389 6.472432 1.157161 32 H 2.149873 2.100246 3.132665 8.592498 16.199807 33 H 2.148525 3.226919 2.129321 7.350664 14.518778 34 H 5.900780 4.277900 4.496400 4.131952 11.242242 35 H 7.532297 7.022634 6.635726 5.539715 11.001168 36 H 6.055987 4.899944 4.049666 2.559641 9.691244 37 H 10.042031 8.015012 8.056167 3.345485 7.739543 38 H 11.860600 9.955712 9.803612 4.102216 5.630968 39 H 13.964668 12.178055 11.884503 5.843057 3.493257 40 H 12.527731 11.276539 10.550694 4.847966 3.482993 41 H 10.105669 8.804175 8.110903 2.455722 5.641620 42 H 3.931887 3.308191 2.067551 4.948191 12.107746 43 H 4.150845 2.782969 2.083387 5.061070 12.347763 11 12 13 14 15 11 C 0.000000 12 C 2.092060 0.000000 13 C 3.482068 2.538099 0.000000 14 C 4.070940 3.613249 1.515627 0.000000 15 C 4.728823 4.152093 2.690614 1.562291 0.000000 16 C 5.134513 5.071749 3.901132 2.591525 1.481608 17 C 5.879300 5.772932 4.991344 3.822196 2.451954 18 C 6.454023 5.916205 5.305789 4.367163 2.817838 19 C 5.913466 4.996284 4.499555 3.875116 2.430042 20 C 4.957771 3.936166 3.172899 2.670296 1.471139 21 C 5.504839 4.806386 2.593026 1.469649 1.578854 22 C 6.624892 6.181100 3.868780 2.618818 2.688508 23 C 8.502731 8.400504 6.064478 4.791634 4.901437 24 C 8.810341 8.385820 6.019134 4.834601 4.746600 25 C 10.212969 9.657488 7.292586 6.185545 5.981308 26 C 11.294001 10.883097 8.487458 7.339759 7.195353 27 C 12.586906 12.073166 9.684136 8.585304 8.369340 28 C 12.905588 12.177512 9.847685 8.844296 8.518844 29 C 11.979869 11.103156 8.845738 7.920274 7.528509 30 C 10.615635 9.800575 7.520857 6.552478 6.201325 31 C 14.302358 13.512696 11.203314 10.236685 9.875028 32 H 1.080594 3.136302 4.465002 4.892043 5.509265 33 H 3.150057 1.079923 2.879389 4.056543 4.438737 34 H 5.193080 5.482867 4.174716 2.768525 2.220818 35 H 7.517361 6.966396 6.342036 5.367784 3.808216 36 H 5.979806 4.911907 2.750771 2.178412 2.209194 37 H 9.267209 9.317897 7.003917 5.731185 5.879240 38 H 11.218843 11.003129 8.605372 7.404742 7.366958 39 H 13.434904 13.013781 10.606888 9.482681 9.304539 40 H 12.410518 11.377508 9.215631 8.392512 7.927192 41 H 9.943914 8.985719 6.792635 5.917985 5.499499 42 H 4.146608 2.665783 1.085438 2.172779 2.896044 43 H 3.895648 3.177958 1.093038 2.118828 3.552320 16 17 18 19 20 16 C 0.000000 17 C 1.343471 0.000000 18 C 2.413125 1.448910 0.000000 19 C 2.763202 2.371071 1.345905 0.000000 20 C 2.437489 2.725333 2.349453 1.331125 0.000000 21 C 2.640212 3.733869 4.064782 3.641621 2.648027 22 C 3.121473 4.167011 4.687008 4.611209 3.882517 23 C 4.783685 5.650288 6.386329 6.669304 6.157705 24 C 4.871431 5.620510 6.053975 6.215512 5.781302 25 C 6.121211 6.696411 6.941934 7.123279 6.838287 26 C 7.179668 7.731605 8.087335 8.388735 8.134528 27 C 8.384943 8.835176 9.057459 9.354776 9.191425 28 C 8.675969 9.037332 9.036422 9.230960 9.143446 29 C 7.830436 8.176413 8.033107 8.103207 8.017863 30 C 6.525602 6.971949 6.925825 6.972234 6.786604 31 C 10.036587 10.326506 10.241946 10.438766 10.419937 32 H 5.683296 6.362717 7.064027 6.672167 5.814641 33 H 5.525517 6.130375 6.024034 4.930891 3.926739 34 H 1.081362 2.107691 3.397128 3.844265 3.426208 35 H 3.306585 2.186637 1.088305 2.159197 3.325268 36 H 3.478947 4.386068 4.380138 3.703722 2.720376 37 H 5.615616 6.431265 7.255049 7.640290 7.168978 38 H 7.221577 7.838354 8.376656 8.754406 8.446163 39 H 9.237822 9.683121 9.976456 10.338304 10.181742 40 H 8.328836 8.594179 8.272936 8.251297 8.234658 41 H 5.988342 6.420420 6.230028 6.130810 5.933331 42 H 4.298823 5.230214 5.247543 4.235334 2.937172 43 H 4.686310 5.878481 6.285784 5.527675 4.201064 21 22 23 24 25 21 C 0.000000 22 C 1.477128 0.000000 23 C 3.889609 2.424196 0.000000 24 C 3.614684 2.219662 1.365148 0.000000 25 C 4.862797 3.588177 2.539555 1.474611 0.000000 26 C 6.101751 4.727487 3.025624 2.507957 1.399248 27 C 7.281769 5.975818 4.408079 3.777404 2.420093 28 C 7.445723 6.307354 5.213132 4.269978 2.795494 29 C 6.475948 5.512030 4.953759 3.762092 2.419917 30 C 5.117439 4.127695 3.772367 2.483872 1.398162 31 C 8.821391 7.723505 6.623522 5.703914 4.229442 32 H 6.335966 7.344235 9.050087 9.480841 10.914577 33 H 5.017909 6.464143 8.791709 8.613838 9.789615 34 H 2.963160 3.092324 4.339942 4.726390 6.065843 35 H 4.895800 5.329426 6.789849 6.372377 7.078760 36 H 1.084796 2.123639 4.473201 3.902422 4.931886 37 H 4.931416 3.482418 1.079528 2.208610 2.945198 38 H 6.306339 4.853032 2.726432 2.737236 2.160129 39 H 8.227704 6.870300 5.067180 4.651102 3.402393 40 H 6.929174 6.143475 5.894556 4.629038 3.402216 41 H 4.454086 3.724030 4.037243 2.672429 2.142745 42 H 2.758294 4.147717 6.477424 6.203672 7.344563 43 H 3.052667 4.066997 6.034332 6.074220 7.341362 26 27 28 29 30 26 C 0.000000 27 C 1.383508 0.000000 28 C 2.406484 1.398218 0.000000 29 C 2.782520 2.419989 1.397259 0.000000 30 C 2.408132 2.782811 2.406717 1.384578 0.000000 31 C 3.717427 2.452627 1.433948 2.453109 3.718665 32 H 11.929902 13.252015 13.648309 12.779789 11.404592 33 H 11.075517 12.195483 12.177771 11.027639 9.780634 34 H 6.982035 8.259314 8.720806 8.014759 6.691143 35 H 8.162799 9.019079 8.927190 7.952627 6.971651 36 H 6.261113 7.319423 7.295477 6.197326 4.909092 37 H 2.914485 4.250237 5.291459 5.315256 4.315674 38 H 1.083783 2.128997 3.382300 3.866225 3.396592 39 H 2.144962 1.083726 2.154376 3.401641 3.866532 40 H 3.866323 3.401751 2.153391 1.083809 2.146063 41 H 3.386048 3.865389 3.391124 2.144565 1.082629 42 H 8.621810 9.728711 9.737472 8.632943 7.368918 43 H 8.461571 9.664821 9.890983 8.958638 7.648393 31 32 33 34 35 31 C 0.000000 32 H 15.059587 0.000000 33 H 13.464281 4.165301 0.000000 34 H 10.112209 5.607170 6.085051 0.000000 35 H 10.047141 8.097098 7.019057 4.189322 0.000000 36 H 8.609355 6.907220 4.893106 3.971725 5.142638 37 H 6.631143 9.734936 9.764452 5.045418 7.602767 38 H 4.579743 11.776475 11.295652 6.864047 8.506600 39 H 2.672741 14.057671 13.176788 9.032472 9.915340 40 H 2.673643 13.258702 11.201801 8.632228 8.134603 41 H 4.594937 10.784328 8.892005 6.300343 6.323306 42 H 11.039049 5.196728 2.573984 4.784461 6.229116 43 H 11.244549 4.800882 3.541086 4.775211 7.304413 36 37 38 39 40 36 H 0.000000 37 H 5.544477 0.000000 38 H 6.624117 2.246877 0.000000 39 H 8.322551 4.697727 2.451939 0.000000 40 H 6.506865 6.336778 4.950008 4.296293 0.000000 41 H 4.092058 4.788231 4.288757 4.949114 2.476573 42 H 2.496475 7.481081 8.871011 10.704295 8.880572 43 H 3.185754 6.909324 8.523331 10.546741 9.374949 41 42 43 41 H 0.000000 42 H 6.533284 0.000000 43 H 6.997563 1.775861 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3191865 0.0637468 0.0616010 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9978175254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.017106 -0.010067 0.007828 Rot= 1.000000 0.000210 0.000039 -0.000492 Ang= 0.06 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 760 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2516 1755. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11594168 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021529 0.000102601 -0.000031219 2 9 0.000345969 0.000177505 0.000048985 3 9 0.000436482 0.000027296 -0.000022803 4 8 -0.000080059 -0.000093273 0.000454576 5 1 0.000046696 0.000085258 -0.000164792 6 7 0.000127851 0.000011139 0.000355373 7 7 0.000096466 -0.000181635 -0.000127708 8 7 -0.000016965 0.000162062 0.000228507 9 7 0.000063213 -0.000008729 -0.000208576 10 7 -0.000280388 -0.000108938 0.000514621 11 6 -0.000073200 0.000124015 -0.000049893 12 6 0.000010669 -0.000000651 -0.000656517 13 6 0.000209451 -0.000071772 -0.000153852 14 6 -0.000215920 0.000095608 0.000088115 15 6 0.000009465 0.000028732 0.000008307 16 6 0.000288303 -0.000017765 0.000079688 17 6 -0.000630689 -0.000145447 -0.000166675 18 6 0.000072479 0.000045869 0.000063793 19 6 0.000135049 -0.000200370 -0.000157298 20 6 -0.000541902 0.000088054 0.000208266 21 6 -0.000035069 -0.000152881 -0.000150011 22 6 -0.000002362 0.000248946 0.000058482 23 6 -0.000024477 -0.000173075 0.000064828 24 6 -0.000093605 -0.000109831 0.000025512 25 6 -0.000064269 -0.000183378 -0.000003198 26 6 -0.000075242 -0.000053169 0.000128270 27 6 0.000050964 -0.000129810 -0.000217292 28 6 -0.000163479 -0.000295552 0.000086870 29 6 0.000054840 -0.000039670 -0.000153186 30 6 0.000043466 0.000344338 0.000194935 31 6 0.000456619 0.000446425 -0.000604647 32 1 0.000007495 0.000007181 0.000041435 33 1 -0.000040959 -0.000027679 0.000018218 34 1 -0.000011383 0.000034111 0.000063848 35 1 -0.000045688 -0.000023021 0.000037166 36 1 0.000038890 -0.000079428 -0.000022586 37 1 -0.000003600 0.000041160 0.000065910 38 1 -0.000005304 0.000009583 -0.000004516 39 1 -0.000011039 -0.000024987 -0.000006359 40 1 0.000010396 0.000039991 0.000003597 41 1 -0.000022151 -0.000020942 0.000039412 42 1 0.000053717 -0.000001835 0.000005793 43 1 -0.000142261 0.000023965 0.000016620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656517 RMS 0.000182643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762260 RMS 0.000106516 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-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= -1.27D-05 DEPred=-1.96D-05 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 4.2151D-01 1.6070D-01 Trust test= 6.49D-01 RLast= 5.36D-02 DXMaxT set to 2.51D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00330 0.01038 0.01051 0.01103 0.01171 Eigenvalues --- 0.01442 0.01579 0.01628 0.01636 0.01656 Eigenvalues --- 0.01763 0.01803 0.01861 0.01971 0.02051 Eigenvalues --- 0.02115 0.02123 0.02144 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02267 0.02340 0.02397 0.02427 0.02491 Eigenvalues --- 0.02531 0.02551 0.02572 0.02611 0.02805 Eigenvalues --- 0.02964 0.03830 0.04648 0.05432 0.05634 Eigenvalues --- 0.06486 0.09147 0.09259 0.11074 0.12563 Eigenvalues --- 0.12964 0.15778 0.15931 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16039 Eigenvalues --- 0.16280 0.17624 0.17907 0.20377 0.20860 Eigenvalues --- 0.21999 0.22693 0.22933 0.23193 0.23451 Eigenvalues --- 0.23771 0.24005 0.24219 0.24494 0.24616 Eigenvalues --- 0.24875 0.24984 0.24998 0.25000 0.25876 Eigenvalues --- 0.29341 0.29768 0.30402 0.30705 0.31242 Eigenvalues --- 0.32976 0.33237 0.33509 0.34455 0.34937 Eigenvalues --- 0.34995 0.35243 0.35270 0.35366 0.35423 Eigenvalues --- 0.35472 0.35475 0.35614 0.35656 0.35800 Eigenvalues --- 0.35922 0.35993 0.36025 0.39102 0.40340 Eigenvalues --- 0.41697 0.42143 0.42739 0.45978 0.46252 Eigenvalues --- 0.47060 0.47709 0.48085 0.48558 0.49138 Eigenvalues --- 0.50120 0.50934 0.51530 0.52146 0.54161 Eigenvalues --- 0.54844 0.55770 0.57351 0.58640 0.60086 Eigenvalues --- 0.62377 0.64932 1.33019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.64666099D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56746 1.02763 -0.23830 -0.12590 -0.23090 Iteration 1 RMS(Cart)= 0.00277252 RMS(Int)= 0.00001549 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29542 0.00001 -0.00005 0.00000 -0.00005 3.29537 R2 3.24147 0.00001 -0.00026 0.00030 0.00004 3.24152 R3 2.54072 -0.00039 0.00085 -0.00106 -0.00022 2.54050 R4 2.55698 0.00041 -0.00086 0.00118 0.00032 2.55730 R5 1.85438 0.00014 -0.00051 0.00073 0.00022 1.85460 R6 2.60739 -0.00002 -0.00004 -0.00014 -0.00018 2.60720 R7 2.55763 -0.00007 0.00017 -0.00029 -0.00012 2.55751 R8 2.49645 -0.00034 0.00040 -0.00061 -0.00021 2.49624 R9 2.56015 0.00013 -0.00087 0.00099 0.00013 2.56027 R10 2.49308 -0.00003 0.00004 -0.00003 0.00001 2.49309 R11 2.53163 0.00029 -0.00040 0.00060 0.00019 2.53182 R12 2.74694 0.00019 0.00067 -0.00061 0.00006 2.74700 R13 2.45502 -0.00014 0.00032 -0.00043 -0.00010 2.45492 R14 2.60270 0.00021 -0.00021 0.00029 0.00008 2.60278 R15 2.18672 0.00048 0.00115 -0.00134 -0.00019 2.18652 R16 2.04203 -0.00004 -0.00019 0.00019 -0.00000 2.04202 R17 2.04076 -0.00004 -0.00016 0.00016 0.00000 2.04076 R18 2.86412 0.00033 0.00021 0.00005 0.00026 2.86438 R19 2.05118 0.00002 -0.00004 0.00007 0.00003 2.05121 R20 2.06554 -0.00010 -0.00016 0.00014 -0.00002 2.06553 R21 2.95230 -0.00004 0.00152 -0.00124 0.00028 2.95258 R22 2.77723 -0.00013 -0.00043 0.00016 -0.00027 2.77697 R23 2.79983 -0.00009 -0.00041 0.00012 -0.00030 2.79954 R24 2.78005 -0.00010 -0.00068 0.00033 -0.00035 2.77970 R25 2.98360 -0.00011 0.00014 0.00015 0.00029 2.98389 R26 2.53879 0.00019 -0.00017 0.00035 0.00017 2.53896 R27 2.04348 -0.00002 -0.00010 0.00009 -0.00001 2.04346 R28 2.73804 0.00000 -0.00037 0.00005 -0.00032 2.73772 R29 2.54339 0.00004 0.00073 -0.00044 0.00029 2.54368 R30 2.05660 0.00003 -0.00013 0.00022 0.00008 2.05668 R31 2.51546 -0.00016 0.00091 -0.00075 0.00017 2.51563 R32 2.79137 -0.00005 -0.00015 0.00011 -0.00004 2.79133 R33 2.04997 -0.00005 -0.00010 0.00009 -0.00001 2.04996 R34 2.57976 -0.00003 0.00013 -0.00014 -0.00000 2.57975 R35 2.04001 0.00000 -0.00019 0.00022 0.00003 2.04005 R36 2.78661 -0.00002 0.00016 -0.00020 -0.00004 2.78657 R37 2.64420 0.00001 0.00015 -0.00018 -0.00003 2.64417 R38 2.64214 0.00025 -0.00016 0.00028 0.00013 2.64227 R39 2.61445 -0.00018 0.00020 -0.00032 -0.00011 2.61434 R40 2.04805 -0.00001 -0.00024 0.00028 0.00004 2.04810 R41 2.64225 0.00014 -0.00005 0.00013 0.00008 2.64232 R42 2.04795 0.00001 -0.00016 0.00020 0.00004 2.04799 R43 2.64044 0.00002 0.00001 -0.00003 -0.00001 2.64043 R44 2.70977 0.00001 -0.00015 0.00020 0.00004 2.70981 R45 2.61647 -0.00023 0.00021 -0.00034 -0.00013 2.61635 R46 2.04810 0.00004 -0.00019 0.00026 0.00006 2.04817 R47 2.04587 -0.00005 -0.00004 0.00002 -0.00002 2.04585 A1 1.55297 0.00011 -0.00038 0.00050 0.00012 1.55309 A2 1.87031 -0.00022 0.00012 -0.00069 -0.00058 1.86973 A3 1.79634 0.00008 -0.00190 0.00209 0.00018 1.79652 A4 1.79577 -0.00001 -0.00105 0.00115 0.00009 1.79586 A5 1.90771 -0.00016 0.00041 -0.00057 -0.00016 1.90755 A6 2.09607 0.00000 0.00042 -0.00043 -0.00001 2.09606 A7 2.27926 0.00016 -0.00083 0.00101 0.00018 2.27944 A8 1.95526 -0.00002 -0.00042 0.00045 0.00003 1.95529 A9 1.99843 0.00004 0.00167 -0.00178 -0.00011 1.99832 A10 2.15878 0.00000 -0.00079 0.00086 0.00007 2.15886 A11 2.12597 -0.00004 -0.00089 0.00092 0.00003 2.12600 A12 1.92649 0.00005 0.00087 -0.00088 -0.00001 1.92648 A13 2.21112 0.00000 -0.00054 0.00053 -0.00001 2.21111 A14 2.14557 -0.00005 -0.00032 0.00034 0.00002 2.14559 A15 1.93178 0.00032 0.00156 -0.00132 0.00024 1.93202 A16 1.88777 -0.00011 -0.00053 0.00057 0.00004 1.88781 A17 1.90181 -0.00004 -0.00006 0.00008 0.00002 1.90183 A18 1.95907 -0.00006 -0.00031 0.00026 -0.00005 1.95902 A19 1.87663 -0.00015 -0.00008 -0.00019 -0.00028 1.87634 A20 1.90609 0.00005 -0.00058 0.00062 0.00004 1.90613 A21 1.97174 0.00004 0.00083 -0.00082 0.00002 1.97176 A22 2.00791 0.00000 0.00085 -0.00063 0.00022 2.00813 A23 2.00569 -0.00016 -0.00132 0.00102 -0.00029 2.00539 A24 2.12731 -0.00002 -0.00046 0.00004 -0.00042 2.12688 A25 2.10462 0.00011 -0.00034 0.00074 0.00040 2.10503 A26 2.03680 -0.00003 -0.00002 -0.00025 -0.00026 2.03654 A27 2.15246 0.00001 0.00093 -0.00116 -0.00024 2.15222 A28 1.94216 0.00004 0.00005 0.00039 0.00043 1.94259 A29 2.08051 -0.00009 -0.00006 -0.00001 -0.00007 2.08045 A30 2.10244 0.00007 -0.00065 0.00062 -0.00002 2.10242 A31 2.10064 0.00004 -0.00005 -0.00003 -0.00010 2.10054 A32 2.08196 -0.00002 -0.00005 0.00015 0.00011 2.08207 A33 2.10050 -0.00001 0.00010 -0.00012 -0.00001 2.10048 A34 2.10843 0.00013 -0.00070 0.00079 0.00010 2.10854 A35 2.07243 0.00001 -0.00012 0.00002 -0.00009 2.07234 A36 2.08621 -0.00013 0.00073 -0.00071 0.00001 2.08623 A37 2.02499 0.00001 0.00062 0.00009 0.00071 2.02570 A38 2.06562 -0.00005 -0.00024 -0.00015 -0.00039 2.06524 A39 2.17582 0.00004 -0.00053 0.00032 -0.00021 2.17561 A40 2.14179 0.00005 -0.00137 0.00057 -0.00080 2.14099 A41 2.05784 -0.00015 -0.00018 -0.00028 -0.00047 2.05737 A42 2.11849 0.00014 -0.00079 0.00070 -0.00010 2.11840 A43 2.09755 0.00001 0.00120 -0.00053 0.00066 2.09821 A44 2.18903 -0.00006 -0.00004 -0.00015 -0.00018 2.18884 A45 2.02845 -0.00003 -0.00029 0.00027 -0.00002 2.02842 A46 2.15008 -0.00002 -0.00053 0.00029 -0.00024 2.14985 A47 1.93213 -0.00002 -0.00041 0.00039 -0.00002 1.93211 A48 1.93821 0.00007 0.00046 -0.00020 0.00025 1.93846 A49 1.98912 -0.00004 0.00048 -0.00054 -0.00006 1.98906 A50 2.19619 -0.00021 -0.00037 0.00015 -0.00023 2.19596 A51 2.09764 0.00024 -0.00010 0.00038 0.00028 2.09791 A52 1.93443 -0.00013 0.00039 -0.00054 -0.00015 1.93428 A53 2.09985 0.00014 -0.00082 0.00107 0.00025 2.10010 A54 2.24889 -0.00002 0.00043 -0.00053 -0.00010 2.24879 A55 1.99292 0.00007 -0.00004 0.00011 0.00007 1.99299 A56 2.07735 0.00003 0.00002 -0.00001 0.00001 2.07736 A57 2.21292 -0.00010 0.00002 -0.00010 -0.00008 2.21284 A58 2.12094 -0.00008 -0.00003 -0.00002 -0.00006 2.12088 A59 2.08840 0.00002 0.00005 -0.00005 0.00000 2.08840 A60 2.07385 0.00005 -0.00001 0.00007 0.00006 2.07390 A61 2.10907 -0.00006 -0.00001 -0.00005 -0.00006 2.10900 A62 2.10095 0.00003 0.00020 -0.00021 -0.00001 2.10094 A63 2.07316 0.00003 -0.00019 0.00026 0.00008 2.07324 A64 2.09070 0.00001 -0.00021 0.00027 0.00006 2.09076 A65 2.09939 -0.00003 -0.00014 0.00012 -0.00001 2.09938 A66 2.09309 0.00002 0.00034 -0.00039 -0.00005 2.09304 A67 2.09301 0.00005 0.00039 -0.00044 -0.00004 2.09297 A68 2.09416 0.00012 -0.00003 0.00023 0.00020 2.09436 A69 2.09601 -0.00017 -0.00036 0.00021 -0.00015 2.09586 A70 2.09090 -0.00003 -0.00038 0.00043 0.00004 2.09094 A71 2.09278 0.00002 0.00042 -0.00049 -0.00006 2.09271 A72 2.09951 0.00001 -0.00004 0.00006 0.00002 2.09953 A73 2.10884 -0.00003 0.00022 -0.00027 -0.00005 2.10878 A74 2.07570 0.00002 0.00023 -0.00024 -0.00001 2.07569 A75 2.09865 0.00001 -0.00045 0.00051 0.00006 2.09871 A76 3.15001 -0.00076 -0.00634 -0.00810 -0.01444 3.13558 A77 3.14246 -0.00004 -0.00049 -0.00015 -0.00064 3.14182 D1 0.01051 -0.00002 -0.00165 0.00163 -0.00002 0.01049 D2 3.12832 -0.00003 -0.00148 0.00099 -0.00049 3.12783 D3 -0.00963 0.00003 0.00198 -0.00190 0.00008 -0.00954 D4 3.13655 0.00001 0.00062 -0.00050 0.00012 3.13667 D5 -0.81290 -0.00002 -0.00142 0.00011 -0.00130 -0.81420 D6 1.73941 0.00001 0.00021 -0.00194 -0.00173 1.73768 D7 2.96159 -0.00006 -0.00018 -0.00145 -0.00163 2.95996 D8 -0.00736 -0.00007 -0.00109 0.00043 -0.00066 -0.00801 D9 3.13381 0.00000 -0.00023 0.00028 0.00005 3.13387 D10 0.00735 0.00005 0.00071 -0.00025 0.00046 0.00782 D11 -3.13049 0.00002 -0.00144 0.00182 0.00038 -3.13012 D12 0.00061 -0.00002 -0.00048 0.00024 -0.00024 0.00037 D13 3.12594 0.00002 -0.00034 0.00091 0.00057 3.12652 D14 0.00428 0.00006 0.00099 -0.00043 0.00056 0.00484 D15 -3.13690 -0.00001 0.00015 -0.00028 -0.00013 -3.13703 D16 -0.00529 -0.00002 -0.00017 0.00001 -0.00015 -0.00544 D17 3.13272 0.00001 0.00189 -0.00196 -0.00007 3.13266 D18 -3.12836 -0.00006 -0.00035 -0.00073 -0.00107 -3.12943 D19 0.00965 -0.00003 0.00171 -0.00270 -0.00099 0.00866 D20 -0.86483 -0.00003 0.00310 -0.00386 -0.00075 -0.86558 D21 -3.01767 -0.00009 0.00284 -0.00371 -0.00087 -3.01854 D22 1.19531 -0.00006 0.00388 -0.00483 -0.00095 1.19436 D23 2.25656 0.00002 0.00330 -0.00305 0.00025 2.25681 D24 0.10372 -0.00004 0.00304 -0.00290 0.00014 0.10386 D25 -1.96649 -0.00001 0.00407 -0.00402 0.00006 -1.96643 D26 -0.00830 0.00001 0.00084 -0.00088 -0.00005 -0.00835 D27 -3.12759 0.00003 0.00068 -0.00028 0.00040 -3.12719 D28 0.00062 0.00001 0.00075 -0.00064 0.00011 0.00073 D29 -3.13943 -0.00001 0.00003 -0.00009 -0.00005 -3.13948 D30 1.14343 0.00003 0.00121 -0.00193 -0.00072 1.14271 D31 -1.36339 -0.00001 -0.00109 0.00057 -0.00052 -1.36392 D32 -2.67090 -0.00004 -0.00046 -0.00021 -0.00066 -2.67156 D33 -3.02866 0.00007 0.00141 -0.00195 -0.00054 -3.02920 D34 0.74770 0.00003 -0.00088 0.00054 -0.00034 0.74736 D35 -0.55981 0.00000 -0.00025 -0.00023 -0.00048 -0.56029 D36 -0.93201 -0.00001 0.00045 -0.00115 -0.00071 -0.93271 D37 2.84435 -0.00005 -0.00185 0.00134 -0.00051 2.84385 D38 1.53685 -0.00008 -0.00122 0.00057 -0.00065 1.53620 D39 -0.03825 -0.00008 -0.00175 0.00136 -0.00040 -0.03864 D40 -2.56499 -0.00012 -0.00350 0.00309 -0.00041 -2.56540 D41 2.45656 -0.00003 0.00057 -0.00124 -0.00067 2.45589 D42 -0.07018 -0.00007 -0.00118 0.00049 -0.00068 -0.07086 D43 0.09882 -0.00006 -0.00175 0.00115 -0.00061 0.09821 D44 2.66996 -0.00006 -0.00136 0.00092 -0.00044 2.66951 D45 -2.35788 -0.00006 -0.00084 0.00005 -0.00079 -2.35866 D46 0.21326 -0.00006 -0.00045 -0.00017 -0.00062 0.21264 D47 -2.87658 0.00000 -0.00055 0.00209 0.00155 -2.87503 D48 0.27909 0.00000 -0.00086 0.00264 0.00178 0.28087 D49 -0.27861 0.00003 0.00130 0.00006 0.00137 -0.27724 D50 2.87706 0.00003 0.00099 0.00061 0.00160 2.87866 D51 2.29124 0.00006 0.00002 0.00189 0.00191 2.29316 D52 -0.83627 0.00007 -0.00030 0.00244 0.00214 -0.83413 D53 0.07224 -0.00005 -0.00057 -0.00196 -0.00253 0.06971 D54 3.06974 -0.00003 0.00091 -0.00270 -0.00178 3.06795 D55 -2.48336 -0.00006 -0.00218 -0.00015 -0.00234 -2.48570 D56 0.51414 -0.00005 -0.00071 -0.00090 -0.00160 0.51254 D57 1.23814 -0.00004 -0.00111 -0.00177 -0.00288 1.23527 D58 -2.04754 -0.00003 0.00037 -0.00251 -0.00214 -2.04968 D59 -0.20315 0.00006 -0.00059 0.00032 -0.00027 -0.20342 D60 -2.55790 -0.00000 -0.00018 -0.00019 -0.00038 -2.55827 D61 2.31362 0.00009 -0.00174 0.00221 0.00047 2.31409 D62 -0.04112 0.00002 -0.00133 0.00170 0.00036 -0.04076 D63 3.13660 -0.00002 0.00068 -0.00098 -0.00031 3.13629 D64 -0.19927 0.00001 0.00016 -0.00032 -0.00018 -0.19944 D65 -0.01921 -0.00002 0.00100 -0.00153 -0.00054 -0.01975 D66 2.92810 0.00000 0.00047 -0.00088 -0.00041 2.92770 D67 -2.84017 0.00002 -0.00256 0.00208 -0.00050 -2.84067 D68 0.48779 0.00002 -0.00167 0.00061 -0.00108 0.48671 D69 0.49169 -0.00002 -0.00198 0.00135 -0.00065 0.49104 D70 -2.46354 -0.00002 -0.00109 -0.00012 -0.00123 -2.46477 D71 -0.26092 -0.00006 0.00261 -0.00229 0.00031 -0.26061 D72 2.68110 -0.00006 0.00171 -0.00077 0.00092 2.68201 D73 2.73998 0.00005 0.00039 0.00121 0.00160 2.74158 D74 -0.25242 0.00006 -0.00120 0.00206 0.00086 -0.25156 D75 -0.10989 0.00000 0.00064 0.00113 0.00177 -0.10812 D76 3.00656 -0.00001 0.00082 0.00045 0.00127 3.00783 D77 1.22508 0.00000 0.00120 0.00047 0.00167 1.22675 D78 -1.94166 -0.00001 0.00138 -0.00021 0.00117 -1.94049 D79 -2.70570 0.00003 0.00047 0.00121 0.00168 -2.70402 D80 0.41075 0.00002 0.00065 0.00053 0.00118 0.41193 D81 0.00731 -0.00002 -0.00199 0.00186 -0.00013 0.00718 D82 -3.13597 -0.00001 -0.00120 0.00125 0.00005 -3.13592 D83 -3.13936 -0.00001 -0.00048 0.00031 -0.00017 -3.13953 D84 0.00055 0.00000 0.00030 -0.00029 0.00001 0.00056 D85 -3.10918 -0.00001 0.00032 -0.00139 -0.00107 -3.11024 D86 0.03259 -0.00001 0.00021 -0.00130 -0.00109 0.03150 D87 0.03418 -0.00002 -0.00050 -0.00076 -0.00126 0.03292 D88 -3.10724 -0.00003 -0.00061 -0.00067 -0.00128 -3.10852 D89 -3.13978 -0.00000 -0.00001 -0.00008 -0.00009 -3.13987 D90 0.00402 -0.00001 0.00000 -0.00017 -0.00017 0.00385 D91 0.00163 -0.00000 0.00010 -0.00017 -0.00007 0.00157 D92 -3.13775 -0.00000 0.00012 -0.00027 -0.00014 -3.13790 D93 3.14035 0.00000 0.00001 0.00007 0.00009 3.14043 D94 -0.00096 0.00000 0.00005 0.00001 0.00006 -0.00090 D95 -0.00107 0.00000 -0.00010 0.00016 0.00006 -0.00101 D96 3.14080 -0.00000 -0.00006 0.00010 0.00004 3.14084 D97 -0.00105 -0.00000 -0.00004 0.00006 0.00002 -0.00103 D98 -3.14145 -0.00000 -0.00001 0.00000 -0.00001 -3.14146 D99 3.13837 0.00000 -0.00006 0.00015 0.00010 3.13846 D100 -0.00203 0.00000 -0.00003 0.00010 0.00007 -0.00196 D101 -0.00011 0.00000 -0.00002 0.00006 0.00003 -0.00007 D102 -3.14105 0.00000 -0.00004 0.00011 0.00007 -3.14099 D103 3.14030 0.00000 -0.00005 0.00012 0.00006 3.14036 D104 -0.00065 0.00000 -0.00007 0.00017 0.00009 -0.00056 D105 0.00065 -0.00000 0.00003 -0.00007 -0.00004 0.00062 D106 -3.14140 -0.00000 0.00005 -0.00007 -0.00002 -3.14143 D107 -3.14158 -0.00000 0.00005 -0.00012 -0.00007 3.14153 D108 -0.00046 -0.00000 0.00007 -0.00012 -0.00005 -0.00051 D109 -0.00005 -0.00000 0.00004 -0.00005 -0.00001 -0.00007 D110 3.14125 0.00000 -0.00000 0.00002 0.00001 3.14127 D111 -3.14118 -0.00000 0.00001 -0.00004 -0.00003 -3.14121 D112 0.00012 0.00000 -0.00003 0.00003 -0.00000 0.00012 Item Value Threshold Converged? Maximum Force 0.000762 0.000002 NO RMS Force 0.000107 0.000001 NO Maximum Displacement 0.025694 0.000006 NO RMS Displacement 0.002772 0.000004 NO Predicted change in Energy=-9.930854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698360 5.288012 7.300527 2 9 0 -1.136952 7.899301 3.777135 3 9 0 3.819710 9.712377 3.909480 4 8 0 3.135446 5.680834 4.873930 5 1 0 3.379987 5.430187 3.957117 6 7 0 5.354465 7.380072 0.977976 7 7 0 4.513303 5.989483 2.530865 8 7 0 5.008140 7.105998 3.117479 9 7 0 2.010579 7.548209 8.467964 10 7 0 -0.425501 9.359686 15.448946 11 6 0 4.741719 6.204270 1.249377 12 6 0 5.499757 7.920810 2.174393 13 6 0 4.928915 7.267765 4.559924 14 6 0 3.522308 6.992947 5.053351 15 6 0 2.377192 8.046098 4.909129 16 6 0 1.036870 7.526681 4.550742 17 6 0 0.080594 8.361561 4.110662 18 6 0 0.276034 9.792806 4.221076 19 6 0 1.552655 10.218925 4.197884 20 6 0 2.587068 9.399282 4.371963 21 6 0 3.025235 7.621664 6.285052 22 6 0 2.273731 6.933315 7.354286 23 6 0 1.061065 5.491464 8.880035 24 6 0 1.320714 6.746502 9.350234 25 6 0 0.939579 7.293018 10.665710 26 6 0 0.270938 6.513287 11.615862 27 6 0 -0.081801 7.041062 12.845072 28 6 0 0.232796 8.369636 13.146812 29 6 0 0.901476 9.158208 12.206952 30 6 0 1.249125 8.619918 10.979657 31 6 0 -0.130074 8.920977 14.419848 32 1 0 4.456132 5.488305 0.492069 33 1 0 5.942254 8.879835 2.399567 34 1 0 0.832217 6.470482 4.659779 35 1 0 -0.578102 10.411490 4.489755 36 1 0 3.628912 8.427225 6.689300 37 1 0 0.540949 4.680226 9.366649 38 1 0 0.021712 5.480800 11.400239 39 1 0 -0.599429 6.429024 13.574442 40 1 0 1.145354 10.187960 12.441151 41 1 0 1.767076 9.224504 10.245990 42 1 0 5.262300 8.270832 4.806741 43 1 0 5.592191 6.540958 5.035875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.222272 0.000000 3 F 5.964422 5.279513 0.000000 4 O 2.847437 4.937402 4.201395 0.000000 5 H 3.745194 5.150889 4.304972 0.981413 0.000000 6 N 7.597267 7.088256 4.048313 4.794780 4.071351 7 N 5.582619 6.093108 4.030086 2.735637 1.905626 8 N 5.635389 6.231102 2.972010 2.936528 2.482784 9 N 2.562983 5.659867 5.360630 4.203510 5.168079 10 N 9.353397 11.784315 12.300629 11.749266 12.727326 11 C 6.835055 6.619778 4.498118 3.998935 3.128158 12 C 6.903586 6.827528 3.007125 4.230244 3.724880 13 C 4.676196 6.148685 2.762163 2.415260 2.477750 14 C 3.359076 4.915172 2.965163 1.379672 1.914211 15 C 3.713037 3.694884 2.420050 2.484082 2.958871 16 C 3.607011 2.337267 3.596203 2.813471 3.199668 17 C 4.715836 1.344375 3.980724 4.135334 4.416166 18 C 5.639078 2.403950 3.558257 5.050818 5.360657 19 C 5.827652 3.576544 2.340792 4.853507 5.131191 20 C 5.125313 4.058582 1.353264 3.792037 4.068727 21 C 2.870143 4.867292 3.262762 2.402130 3.216785 22 C 1.743836 5.036060 4.688275 2.909196 3.876074 23 C 1.715337 6.055456 7.080441 4.515284 5.442084 24 C 2.543837 6.199073 6.681556 4.946331 5.921064 25 C 3.990019 7.220251 7.732728 6.400443 7.377733 26 C 4.707542 8.083863 9.067320 7.372383 8.336407 27 C 6.081458 9.169373 10.109525 8.702873 9.673398 28 C 6.769293 9.480943 9.999860 9.170365 10.148678 29 C 6.299719 8.763667 8.813128 8.417598 9.386210 30 C 4.983915 7.621613 7.601893 7.033940 8.001939 31 C 8.199167 10.738947 11.255884 10.596541 11.574752 32 H 7.348505 6.920054 5.470513 4.580610 3.628777 33 H 7.411561 7.278344 2.734622 4.922830 4.570695 34 H 3.020264 2.588090 4.471906 2.444231 2.840260 35 H 6.271583 2.670437 4.490682 6.026369 6.384634 36 H 3.735678 5.610069 3.068455 3.328925 4.063130 37 H 2.444967 6.664868 8.115018 5.283669 6.155130 38 H 4.433503 8.081050 9.404387 7.233813 8.165821 39 H 6.778181 9.921586 11.122979 9.497788 10.455925 40 H 7.123295 9.247273 8.953646 9.029811 9.980423 41 H 4.916955 7.213572 6.678524 6.579442 7.519857 42 H 5.274263 6.492192 2.228048 3.352031 3.512013 43 H 4.675515 6.979318 3.803729 2.607995 2.700256 6 7 8 9 10 6 N 0.000000 7 N 2.247833 0.000000 8 N 2.184612 1.354838 0.000000 9 N 8.204253 6.628906 6.148871 0.000000 10 N 15.707827 14.234706 13.662673 7.612492 0.000000 11 C 1.353376 1.319287 2.091387 7.834111 15.436468 12 C 1.320954 2.197768 1.339783 7.205709 14.607971 13 C 3.608885 2.433889 1.453647 4.885500 12.313273 14 C 4.485013 2.889973 2.442965 3.775344 11.369039 15 C 4.976113 3.801154 3.318988 3.612147 10.984914 16 C 5.606048 4.304470 4.242900 4.036484 11.147614 17 C 6.212145 5.269859 5.181077 4.834508 11.393378 18 C 6.490719 5.939404 5.552449 5.107144 11.258099 19 C 5.734165 5.425179 4.774722 5.057272 11.455906 20 C 4.822327 4.327441 3.562930 4.531670 11.479403 21 C 5.800753 4.355718 3.772445 2.408325 9.945112 22 C 7.095621 5.401100 5.045527 1.299086 8.871113 23 C 9.189268 7.244165 7.168903 2.302516 7.766828 24 C 9.314894 7.567660 7.250764 1.377333 6.860925 25 C 10.646641 8.980334 8.576943 2.458098 5.386456 26 C 11.821937 10.040379 9.747559 3.742550 4.824888 27 C 13.057407 11.340355 10.978969 4.877942 3.503470 28 C 13.239762 11.691287 11.179812 5.072166 2.591018 29 C 12.209864 10.803368 10.183063 4.219270 3.508844 30 C 10.882309 9.431655 8.845111 2.834955 4.829718 31 C 14.599262 13.095897 12.547467 6.472388 1.157059 32 H 2.149858 2.100271 3.132798 8.592953 16.202657 33 H 2.148419 3.226961 2.129428 7.352329 14.528071 34 H 5.902012 4.279489 4.496766 4.129444 11.239905 35 H 7.531097 7.022378 6.634419 5.543085 11.010606 36 H 6.057498 4.900746 4.050409 2.560336 9.697378 37 H 10.041361 8.013844 8.055575 3.345560 7.734707 38 H 11.860398 9.954845 9.803562 4.102195 5.624748 39 H 13.965109 12.177594 11.884914 5.843015 3.483216 40 H 12.530173 11.277591 10.552273 4.848001 3.492914 41 H 10.107787 8.805127 8.112227 2.455735 5.647692 42 H 3.932097 3.308347 2.067617 4.949791 12.115824 43 H 4.150563 2.782660 2.083417 5.061792 12.352728 11 12 13 14 15 11 C 0.000000 12 C 2.092076 0.000000 13 C 3.482209 2.538324 0.000000 14 C 4.071755 3.613811 1.515763 0.000000 15 C 4.730444 4.152697 2.690546 1.562440 0.000000 16 C 5.135531 5.071462 3.900658 2.591310 1.481451 17 C 5.879366 5.771544 4.990434 3.821932 2.451821 18 C 6.453753 5.914437 5.304710 4.366943 2.817671 19 C 5.914497 4.995545 4.498839 3.875344 2.430413 20 C 4.959956 3.936871 3.172214 2.670096 1.470953 21 C 5.505756 4.807314 2.593320 1.469508 1.579008 22 C 6.625132 6.181721 3.869149 2.618549 2.688453 23 C 8.501896 8.400556 6.064558 4.791208 4.901677 24 C 8.810287 8.386661 6.019792 4.834351 4.746420 25 C 10.213176 9.658768 7.293563 6.185394 5.980977 26 C 11.293688 10.884072 8.488360 7.339485 7.194866 27 C 12.586767 12.074400 9.685161 8.585035 8.368747 28 C 12.906128 12.179339 9.848974 8.844222 8.518364 29 C 11.980888 11.105296 8.847095 7.920299 7.528131 30 C 10.616586 9.802515 7.522110 6.552519 6.201057 31 C 14.303012 13.514677 11.204668 10.236623 9.874491 32 H 1.080593 3.136310 4.465136 4.892981 5.511326 33 H 3.150058 1.079925 2.879717 4.056976 4.438770 34 H 5.194797 5.483295 4.174753 2.768476 2.220741 35 H 7.516730 6.964535 6.341542 5.368188 3.808505 36 H 5.981022 4.913339 2.751109 2.178267 2.209315 37 H 9.266029 9.317710 7.003871 5.730770 5.879657 38 H 11.217926 11.003584 8.606032 7.404306 7.366380 39 H 13.434492 13.014861 10.607903 9.482389 9.303915 40 H 12.412068 11.380120 9.217192 8.392712 7.926939 41 H 9.945318 8.987948 6.793924 5.918123 5.499360 42 H 4.146869 2.666113 1.085454 2.172874 2.895658 43 H 3.895411 3.178146 1.093029 2.118729 3.552144 16 17 18 19 20 16 C 0.000000 17 C 1.343562 0.000000 18 C 2.413063 1.448741 0.000000 19 C 2.763823 2.371576 1.346059 0.000000 20 C 2.437562 2.725354 2.349150 1.331213 0.000000 21 C 2.640160 3.734478 4.065951 3.642873 2.647985 22 C 3.121180 4.167833 4.688761 4.612814 3.882450 23 C 4.783876 5.652052 6.389343 6.671812 6.158120 24 C 4.870767 5.621336 6.056367 6.217574 5.781355 25 C 6.120204 6.696886 6.944244 7.125276 6.838261 26 C 7.178409 7.731777 8.089384 8.390527 8.134341 27 C 8.383505 8.835157 9.059439 9.356501 9.191171 28 C 8.674648 9.037435 9.038586 9.232833 9.143344 29 C 7.829289 8.176699 8.035428 8.105203 8.017879 30 C 6.524658 6.972467 6.928274 6.974338 6.786687 31 C 10.035192 10.326502 10.244020 10.440536 10.419771 32 H 5.684994 6.363580 7.064520 6.673980 5.817450 33 H 5.524614 6.128255 6.021416 4.929065 3.926505 34 H 1.081355 2.107758 3.397004 3.844893 3.426399 35 H 3.306656 2.186276 1.088350 2.159257 3.325167 36 H 3.478950 4.386826 4.381636 3.705157 2.720365 37 H 5.616156 6.433471 7.258483 7.643093 7.169587 38 H 7.220234 7.838378 8.378451 8.755999 8.445840 39 H 9.236313 9.682988 9.978322 10.339953 10.181444 40 H 8.327829 8.594562 8.275355 8.253381 8.234825 41 H 5.987625 6.421147 6.232636 6.133060 5.933559 42 H 4.298087 5.229038 5.246166 4.234057 2.935864 43 H 4.685931 5.877781 6.284897 5.526981 4.200185 21 22 23 24 25 21 C 0.000000 22 C 1.477106 0.000000 23 C 3.889685 2.424336 0.000000 24 C 3.614780 2.219673 1.365147 0.000000 25 C 4.862934 3.588158 2.539486 1.474592 0.000000 26 C 6.101819 4.727435 3.025422 2.507886 1.399233 27 C 7.281801 5.975690 4.407824 3.777262 2.419983 28 C 7.445866 6.307281 5.212992 4.269910 2.795446 29 C 6.476127 5.511951 4.953672 3.762038 2.419879 30 C 5.117655 4.127683 3.772400 2.483915 1.398230 31 C 8.821513 7.723422 6.623436 5.703869 4.229416 32 H 6.336982 7.344450 9.049003 9.480558 10.914490 33 H 5.018863 6.465001 8.792242 8.615190 9.791520 34 H 2.962441 3.090719 4.338364 4.723895 6.062944 35 H 4.897984 5.332559 6.794710 6.376668 7.083123 36 H 1.084791 2.123791 4.473461 3.902970 4.932623 37 H 4.931529 3.482607 1.079547 2.208574 2.945020 38 H 6.306313 4.852950 2.726132 2.737139 2.160127 39 H 8.227744 6.870203 5.066923 4.650986 3.402316 40 H 6.929458 6.143464 5.894551 4.629056 3.402239 41 H 4.454333 3.724003 4.037310 2.672473 2.142791 42 H 2.758856 4.148552 6.478193 6.205079 7.346397 43 H 3.052480 4.067081 6.034078 6.074656 7.342168 26 27 28 29 30 26 C 0.000000 27 C 1.383447 0.000000 28 C 2.406510 1.398258 0.000000 29 C 2.782548 2.419987 1.397253 0.000000 30 C 2.408216 2.782790 2.406684 1.384511 0.000000 31 C 3.717542 2.452821 1.433971 2.453015 3.718567 32 H 11.929175 13.251436 13.648485 12.780542 11.405323 33 H 11.077205 12.197495 12.180373 11.030491 9.783198 34 H 6.978822 8.255907 8.717558 8.011772 6.688404 35 H 8.166900 9.023160 8.931481 7.957072 6.976196 36 H 6.261802 7.320134 7.296326 6.198204 4.909957 37 H 2.914100 4.249798 5.291156 5.315038 4.315609 38 H 1.083807 2.129008 3.382373 3.866278 3.396689 39 H 2.144917 1.083748 2.154400 3.401645 3.866533 40 H 3.866384 3.401768 2.153375 1.083842 2.146041 41 H 3.386101 3.865358 3.391103 2.144535 1.082619 42 H 8.623619 9.730699 9.739736 8.635239 7.371046 43 H 8.462431 9.665808 9.892142 8.959752 7.649368 31 32 33 34 35 31 C 0.000000 32 H 15.059865 0.000000 33 H 13.467071 4.165283 0.000000 34 H 10.108901 5.609567 6.084901 0.000000 35 H 10.051323 8.097083 7.016401 4.189206 0.000000 36 H 8.610176 6.908489 4.894713 3.971058 5.145316 37 H 6.630917 9.733439 9.764786 5.044252 7.608137 38 H 4.579945 11.775071 11.296829 6.860771 8.510362 39 H 2.672983 14.056746 13.178691 9.028983 9.919275 40 H 2.673425 13.260037 11.205126 8.629452 8.139101 41 H 4.594823 10.785600 8.894788 6.297963 6.327956 42 H 11.041386 5.196995 2.574434 4.784192 6.228418 43 H 11.245788 4.800508 3.541611 4.775329 7.304230 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.624670 2.246333 0.000000 39 H 8.323271 4.697262 2.451959 0.000000 40 H 6.507845 6.336639 4.950094 4.296302 0.000000 41 H 4.092937 4.788224 4.288812 4.949105 2.476595 42 H 2.497287 7.481736 8.872556 10.706292 8.883065 43 H 3.185322 6.908905 8.524042 10.547786 9.376199 41 42 43 41 H 0.000000 42 H 6.535404 0.000000 43 H 6.998444 1.775892 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193560 0.0637393 0.0615834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9546114805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.001178 0.001004 -0.001243 Rot= 1.000000 -0.000050 0.000034 -0.000003 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2581 1437. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1951 63. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11594609 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012990 0.000031152 -0.000023512 2 9 0.000276913 0.000131867 0.000043169 3 9 0.000324242 0.000069008 -0.000040604 4 8 -0.000067482 -0.000078400 0.000223599 5 1 0.000050456 -0.000002016 -0.000063467 6 7 0.000073096 0.000077933 0.000214845 7 7 0.000018951 -0.000146379 -0.000089124 8 7 -0.000033421 0.000142656 0.000171672 9 7 0.000044240 0.000020065 -0.000148645 10 7 -0.000092717 0.000478308 0.000593432 11 6 0.000002486 0.000069111 0.000025326 12 6 0.000024636 -0.000011174 -0.000506970 13 6 0.000217548 -0.000091440 -0.000072394 14 6 -0.000138453 0.000143131 0.000077590 15 6 -0.000052968 -0.000042732 0.000064906 16 6 0.000231972 0.000041283 0.000069719 17 6 -0.000499811 -0.000147440 -0.000172897 18 6 0.000039577 0.000086757 0.000071772 19 6 0.000139815 -0.000216209 -0.000164776 20 6 -0.000450686 0.000109058 0.000175242 21 6 -0.000001242 -0.000073206 -0.000157342 22 6 0.000007312 0.000180995 0.000059297 23 6 -0.000002567 -0.000134302 0.000033597 24 6 -0.000074350 -0.000083564 0.000022154 25 6 -0.000034310 -0.000109872 -0.000017260 26 6 -0.000058902 -0.000033772 0.000096573 27 6 -0.000024057 -0.000122140 -0.000031073 28 6 0.000136845 0.000291538 -0.000094969 29 6 0.000046564 -0.000079992 -0.000161625 30 6 0.000051748 0.000278492 0.000119912 31 6 -0.000015996 -0.000719666 -0.000536019 32 1 -0.000000399 0.000012022 0.000041582 33 1 -0.000032047 -0.000031774 0.000025941 34 1 -0.000008182 0.000027099 0.000055181 35 1 -0.000024389 -0.000026214 0.000045020 36 1 0.000021664 -0.000058942 -0.000016515 37 1 0.000005149 0.000043289 0.000040580 38 1 -0.000006457 0.000029067 0.000014925 39 1 -0.000003721 -0.000012857 -0.000010279 40 1 0.000010738 0.000020499 -0.000008878 41 1 -0.000019742 -0.000023575 0.000029507 42 1 0.000055093 -0.000051274 0.000004377 43 1 -0.000124158 0.000013608 -0.000003569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719666 RMS 0.000161323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732835 RMS 0.000086491 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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= -4.41D-06 DEPred=-9.93D-06 R= 4.44D-01 Trust test= 4.44D-01 RLast= 1.76D-02 DXMaxT set to 2.51D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00326 0.01024 0.01070 0.01100 0.01163 Eigenvalues --- 0.01442 0.01591 0.01632 0.01648 0.01692 Eigenvalues --- 0.01766 0.01803 0.01877 0.01983 0.02078 Eigenvalues --- 0.02115 0.02123 0.02147 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02271 0.02339 0.02398 0.02490 0.02517 Eigenvalues --- 0.02546 0.02560 0.02583 0.02749 0.02907 Eigenvalues --- 0.03260 0.04591 0.05403 0.05605 0.06485 Eigenvalues --- 0.08203 0.09140 0.09255 0.10965 0.12521 Eigenvalues --- 0.12886 0.15765 0.15868 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16091 Eigenvalues --- 0.16279 0.17528 0.17889 0.20410 0.20826 Eigenvalues --- 0.22004 0.22531 0.22916 0.23192 0.23367 Eigenvalues --- 0.23768 0.24058 0.24202 0.24502 0.24628 Eigenvalues --- 0.24887 0.24977 0.25000 0.25693 0.25922 Eigenvalues --- 0.29250 0.29793 0.30411 0.30559 0.31234 Eigenvalues --- 0.32997 0.33237 0.33496 0.34494 0.34927 Eigenvalues --- 0.34994 0.35240 0.35271 0.35374 0.35423 Eigenvalues --- 0.35463 0.35475 0.35623 0.35668 0.35805 Eigenvalues --- 0.35928 0.35991 0.36067 0.39264 0.40343 Eigenvalues --- 0.41598 0.42148 0.42736 0.45974 0.46278 Eigenvalues --- 0.47025 0.47093 0.48070 0.48674 0.48979 Eigenvalues --- 0.50085 0.50208 0.51511 0.52039 0.53533 Eigenvalues --- 0.54718 0.55588 0.56567 0.58651 0.59970 Eigenvalues --- 0.62257 0.64837 1.41792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.89002854D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92517 0.16663 0.10686 -0.21715 -0.03659 RFO-DIIS coefs: 0.05507 Iteration 1 RMS(Cart)= 0.00149923 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29537 0.00005 -0.00007 0.00009 0.00003 3.29540 R2 3.24152 -0.00001 0.00012 -0.00008 0.00004 3.24156 R3 2.54050 -0.00031 -0.00011 -0.00031 -0.00042 2.54008 R4 2.55730 0.00032 0.00016 0.00034 0.00051 2.55780 R5 1.85460 0.00007 0.00034 -0.00009 0.00025 1.85485 R6 2.60720 0.00006 -0.00017 0.00012 -0.00005 2.60715 R7 2.55751 -0.00001 -0.00017 0.00005 -0.00012 2.55739 R8 2.49624 -0.00026 -0.00014 -0.00023 -0.00038 2.49586 R9 2.56027 0.00008 0.00009 0.00007 0.00016 2.56044 R10 2.49309 -0.00003 0.00006 -0.00007 -0.00001 2.49308 R11 2.53182 0.00023 0.00012 0.00023 0.00036 2.53218 R12 2.74700 0.00011 -0.00023 0.00037 0.00015 2.74714 R13 2.45492 -0.00009 -0.00009 -0.00005 -0.00014 2.45478 R14 2.60278 0.00015 -0.00020 0.00036 0.00017 2.60295 R15 2.18652 0.00073 -0.00083 0.00086 0.00003 2.18655 R16 2.04202 -0.00004 0.00008 -0.00012 -0.00004 2.04198 R17 2.04076 -0.00004 0.00007 -0.00011 -0.00004 2.04072 R18 2.86438 0.00024 -0.00007 0.00061 0.00055 2.86492 R19 2.05121 -0.00003 -0.00004 0.00002 -0.00003 2.05118 R20 2.06553 -0.00009 0.00021 -0.00031 -0.00010 2.06542 R21 2.95258 0.00004 0.00064 -0.00032 0.00031 2.95290 R22 2.77697 -0.00009 -0.00004 -0.00026 -0.00030 2.77667 R23 2.79954 -0.00008 -0.00009 -0.00015 -0.00024 2.79929 R24 2.77970 -0.00001 0.00012 -0.00026 -0.00014 2.77956 R25 2.98389 -0.00011 0.00037 -0.00037 0.00000 2.98389 R26 2.53896 0.00014 0.00005 0.00018 0.00023 2.53919 R27 2.04346 -0.00002 0.00004 -0.00007 -0.00003 2.04344 R28 2.73772 0.00002 -0.00035 0.00016 -0.00019 2.73753 R29 2.54368 0.00003 0.00012 0.00003 0.00016 2.54384 R30 2.05668 0.00002 0.00008 -0.00000 0.00008 2.05676 R31 2.51563 -0.00016 0.00013 -0.00019 -0.00006 2.51557 R32 2.79133 -0.00002 0.00001 -0.00007 -0.00006 2.79127 R33 2.04996 -0.00004 0.00011 -0.00015 -0.00004 2.04992 R34 2.57975 -0.00001 0.00002 -0.00002 -0.00000 2.57975 R35 2.04005 -0.00002 0.00008 -0.00007 0.00001 2.04005 R36 2.78657 -0.00000 -0.00003 -0.00000 -0.00003 2.78654 R37 2.64417 0.00005 -0.00011 0.00013 0.00002 2.64419 R38 2.64227 0.00018 -0.00016 0.00040 0.00024 2.64251 R39 2.61434 -0.00013 0.00007 -0.00026 -0.00019 2.61415 R40 2.04810 -0.00003 0.00013 -0.00013 0.00000 2.04810 R41 2.64232 0.00007 -0.00009 0.00019 0.00010 2.64243 R42 2.04799 0.00000 0.00007 -0.00003 0.00004 2.04802 R43 2.64043 0.00005 -0.00006 0.00010 0.00004 2.64046 R44 2.70981 -0.00001 0.00009 -0.00007 0.00002 2.70983 R45 2.61635 -0.00016 0.00010 -0.00032 -0.00022 2.61613 R46 2.04817 0.00002 0.00006 0.00002 0.00007 2.04824 R47 2.04585 -0.00004 0.00008 -0.00014 -0.00006 2.04580 A1 1.55309 0.00006 -0.00018 0.00032 0.00014 1.55323 A2 1.86973 -0.00005 0.00023 -0.00069 -0.00046 1.86928 A3 1.79652 0.00002 0.00023 -0.00019 0.00004 1.79656 A4 1.79586 -0.00004 0.00011 -0.00012 -0.00001 1.79585 A5 1.90755 -0.00009 -0.00013 -0.00012 -0.00024 1.90731 A6 2.09606 -0.00001 0.00007 -0.00013 -0.00006 2.09600 A7 2.27944 0.00010 0.00005 0.00027 0.00032 2.27976 A8 1.95529 -0.00002 0.00009 -0.00011 -0.00001 1.95528 A9 1.99832 0.00007 -0.00016 0.00024 0.00008 1.99840 A10 2.15886 -0.00001 -0.00001 0.00004 0.00003 2.15888 A11 2.12600 -0.00006 0.00017 -0.00028 -0.00011 2.12590 A12 1.92648 0.00005 -0.00005 0.00017 0.00012 1.92660 A13 2.21111 0.00001 -0.00014 0.00015 0.00001 2.21112 A14 2.14559 -0.00006 0.00019 -0.00032 -0.00013 2.14546 A15 1.93202 0.00018 -0.00029 0.00088 0.00059 1.93261 A16 1.88781 -0.00009 0.00009 -0.00019 -0.00009 1.88772 A17 1.90183 0.00000 -0.00020 0.00025 0.00005 1.90188 A18 1.95902 -0.00001 0.00008 -0.00001 0.00007 1.95909 A19 1.87634 -0.00011 0.00014 -0.00071 -0.00057 1.87577 A20 1.90613 0.00003 0.00018 -0.00022 -0.00004 1.90609 A21 1.97176 -0.00001 -0.00045 0.00034 -0.00011 1.97165 A22 2.00813 -0.00003 -0.00005 0.00044 0.00040 2.00853 A23 2.00539 -0.00009 0.00031 -0.00111 -0.00079 2.00460 A24 2.12688 0.00007 0.00062 -0.00048 0.00014 2.12702 A25 2.10503 0.00009 -0.00018 0.00058 0.00040 2.10543 A26 2.03654 -0.00003 -0.00052 0.00013 -0.00038 2.03615 A27 2.15222 0.00004 0.00072 -0.00063 0.00009 2.15231 A28 1.94259 -0.00000 0.00018 0.00017 0.00035 1.94294 A29 2.08045 -0.00006 -0.00022 0.00014 -0.00008 2.08037 A30 2.10242 0.00006 -0.00017 0.00006 -0.00010 2.10232 A31 2.10054 0.00007 -0.00015 0.00035 0.00020 2.10074 A32 2.08207 -0.00004 0.00019 -0.00026 -0.00008 2.08200 A33 2.10048 -0.00003 -0.00004 -0.00009 -0.00013 2.10035 A34 2.10854 0.00010 -0.00006 0.00030 0.00024 2.10877 A35 2.07234 0.00003 -0.00014 0.00010 -0.00003 2.07231 A36 2.08623 -0.00012 0.00011 -0.00032 -0.00020 2.08602 A37 2.02570 -0.00001 0.00063 -0.00021 0.00042 2.02612 A38 2.06524 -0.00003 -0.00025 -0.00012 -0.00037 2.06486 A39 2.17561 0.00004 -0.00031 0.00025 -0.00007 2.17555 A40 2.14099 0.00008 -0.00069 0.00046 -0.00023 2.14076 A41 2.05737 -0.00004 0.00026 -0.00058 -0.00032 2.05705 A42 2.11840 0.00005 -0.00059 0.00052 -0.00007 2.11833 A43 2.09821 -0.00001 0.00045 0.00001 0.00045 2.09866 A44 2.18884 -0.00007 0.00016 -0.00050 -0.00035 2.18850 A45 2.02842 0.00000 0.00022 -0.00029 -0.00008 2.02835 A46 2.14985 -0.00007 -0.00017 -0.00011 -0.00027 2.14957 A47 1.93211 0.00002 -0.00023 0.00042 0.00019 1.93230 A48 1.93846 0.00005 -0.00013 0.00041 0.00028 1.93874 A49 1.98906 -0.00002 0.00011 -0.00017 -0.00005 1.98901 A50 2.19596 -0.00014 0.00014 -0.00053 -0.00039 2.19558 A51 2.09791 0.00016 -0.00025 0.00068 0.00043 2.09834 A52 1.93428 -0.00007 0.00016 -0.00034 -0.00018 1.93410 A53 2.10010 0.00009 -0.00002 0.00040 0.00038 2.10049 A54 2.24879 -0.00002 -0.00014 -0.00006 -0.00020 2.24859 A55 1.99299 0.00005 -0.00016 0.00029 0.00012 1.99311 A56 2.07736 0.00002 -0.00008 0.00010 0.00002 2.07738 A57 2.21284 -0.00007 0.00025 -0.00039 -0.00014 2.21270 A58 2.12088 -0.00006 0.00020 -0.00032 -0.00012 2.12076 A59 2.08840 0.00002 -0.00008 0.00011 0.00002 2.08842 A60 2.07390 0.00004 -0.00012 0.00021 0.00010 2.07400 A61 2.10900 -0.00001 0.00008 -0.00013 -0.00005 2.10896 A62 2.10094 0.00002 -0.00015 0.00017 0.00002 2.10096 A63 2.07324 -0.00001 0.00007 -0.00005 0.00003 2.07326 A64 2.09076 -0.00003 0.00015 -0.00015 -0.00000 2.09076 A65 2.09938 -0.00000 0.00013 -0.00014 -0.00001 2.09937 A66 2.09304 0.00003 -0.00028 0.00029 0.00001 2.09305 A67 2.09297 0.00006 -0.00032 0.00035 0.00003 2.09300 A68 2.09436 -0.00014 0.00012 -0.00025 -0.00013 2.09423 A69 2.09586 0.00009 0.00020 -0.00010 0.00010 2.09596 A70 2.09094 -0.00001 0.00024 -0.00019 0.00005 2.09099 A71 2.09271 0.00002 -0.00029 0.00026 -0.00003 2.09268 A72 2.09953 -0.00001 0.00005 -0.00007 -0.00002 2.09951 A73 2.10878 -0.00005 -0.00003 -0.00010 -0.00012 2.10866 A74 2.07569 0.00002 -0.00019 0.00020 0.00001 2.07570 A75 2.09871 0.00002 0.00021 -0.00010 0.00012 2.09883 A76 3.13558 0.00050 0.00134 0.00423 0.00557 3.14114 A77 3.14182 0.00000 0.00004 -0.00033 -0.00029 3.14153 D1 0.01049 -0.00002 -0.00111 0.00026 -0.00085 0.00964 D2 3.12783 -0.00002 -0.00049 -0.00062 -0.00111 3.12671 D3 -0.00954 0.00002 0.00108 -0.00012 0.00096 -0.00859 D4 3.13667 0.00001 0.00040 0.00006 0.00046 3.13712 D5 -0.81420 -0.00000 -0.00094 0.00001 -0.00093 -0.81514 D6 1.73768 0.00006 -0.00054 0.00028 -0.00026 1.73742 D7 2.95996 -0.00002 -0.00044 0.00003 -0.00041 2.95955 D8 -0.00801 -0.00002 -0.00002 -0.00084 -0.00086 -0.00888 D9 3.13387 -0.00000 0.00019 -0.00016 0.00002 3.13389 D10 0.00782 0.00002 -0.00033 0.00082 0.00049 0.00831 D11 -3.13012 0.00001 0.00081 -0.00042 0.00039 -3.12973 D12 0.00037 -0.00001 -0.00054 0.00004 -0.00050 -0.00013 D13 3.12652 0.00002 -0.00040 0.00115 0.00075 3.12726 D14 0.00484 0.00002 0.00035 0.00051 0.00086 0.00570 D15 -3.13703 0.00000 0.00014 -0.00016 -0.00001 -3.13704 D16 -0.00544 -0.00001 0.00057 -0.00058 -0.00000 -0.00544 D17 3.13266 0.00000 -0.00052 0.00062 0.00010 3.13275 D18 -3.12943 -0.00003 0.00041 -0.00183 -0.00142 -3.13085 D19 0.00866 -0.00002 -0.00068 -0.00064 -0.00132 0.00735 D20 -0.86558 -0.00001 0.00126 -0.00319 -0.00193 -0.86751 D21 -3.01854 -0.00006 0.00129 -0.00362 -0.00233 -3.02087 D22 1.19436 -0.00004 0.00114 -0.00339 -0.00225 1.19211 D23 2.25681 0.00001 0.00143 -0.00182 -0.00039 2.25643 D24 0.10386 -0.00003 0.00146 -0.00225 -0.00079 0.10307 D25 -1.96643 -0.00002 0.00131 -0.00202 -0.00071 -1.96714 D26 -0.00835 0.00001 0.00081 -0.00032 0.00050 -0.00786 D27 -3.12719 0.00002 0.00023 0.00053 0.00076 -3.12644 D28 0.00073 0.00001 0.00005 0.00022 0.00027 0.00100 D29 -3.13948 -0.00000 -0.00023 0.00002 -0.00022 -3.13970 D30 1.14271 0.00006 0.00142 0.00043 0.00185 1.14456 D31 -1.36392 0.00003 0.00128 -0.00024 0.00104 -1.36288 D32 -2.67156 0.00000 0.00108 -0.00028 0.00080 -2.67076 D33 -3.02920 0.00007 0.00139 0.00080 0.00219 -3.02701 D34 0.74736 0.00004 0.00125 0.00013 0.00138 0.74873 D35 -0.56029 0.00001 0.00105 0.00009 0.00114 -0.55915 D36 -0.93271 0.00002 0.00174 0.00006 0.00180 -0.93091 D37 2.84385 -0.00001 0.00160 -0.00062 0.00099 2.84483 D38 1.53620 -0.00004 0.00140 -0.00065 0.00075 1.53695 D39 -0.03864 -0.00004 0.00044 -0.00159 -0.00116 -0.03980 D40 -2.56540 -0.00006 -0.00029 -0.00107 -0.00136 -2.56676 D41 2.45589 -0.00001 0.00045 -0.00095 -0.00050 2.45539 D42 -0.07086 -0.00002 -0.00028 -0.00043 -0.00071 -0.07157 D43 0.09821 -0.00003 0.00002 -0.00094 -0.00092 0.09729 D44 2.66951 -0.00004 0.00048 -0.00160 -0.00111 2.66840 D45 -2.35866 0.00000 0.00064 -0.00075 -0.00011 -2.35877 D46 0.21264 -0.00001 0.00111 -0.00141 -0.00030 0.21234 D47 -2.87503 -0.00001 0.00016 0.00144 0.00160 -2.87343 D48 0.28087 -0.00000 0.00046 0.00141 0.00188 0.28274 D49 -0.27724 0.00002 0.00103 0.00071 0.00173 -0.27551 D50 2.87866 0.00003 0.00133 0.00068 0.00201 2.88066 D51 2.29316 0.00005 0.00064 0.00133 0.00197 2.29513 D52 -0.83413 0.00005 0.00094 0.00130 0.00224 -0.83189 D53 0.06971 -0.00004 -0.00102 -0.00175 -0.00277 0.06694 D54 3.06795 -0.00004 -0.00024 -0.00205 -0.00229 3.06566 D55 -2.48570 -0.00004 -0.00148 -0.00126 -0.00275 -2.48844 D56 0.51254 -0.00004 -0.00070 -0.00157 -0.00227 0.51028 D57 1.23527 -0.00002 -0.00108 -0.00192 -0.00300 1.23227 D58 -2.04968 -0.00002 -0.00030 -0.00222 -0.00252 -2.05220 D59 -0.20342 0.00002 -0.00094 0.00069 -0.00025 -0.20367 D60 -2.55827 -0.00001 -0.00023 -0.00042 -0.00065 -2.55892 D61 2.31409 0.00002 -0.00125 0.00140 0.00016 2.31425 D62 -0.04076 -0.00001 -0.00053 0.00029 -0.00024 -0.04100 D63 3.13629 -0.00001 0.00022 -0.00066 -0.00044 3.13585 D64 -0.19944 -0.00000 -0.00032 -0.00013 -0.00046 -0.19990 D65 -0.01975 -0.00002 -0.00008 -0.00063 -0.00072 -0.02047 D66 2.92770 -0.00001 -0.00062 -0.00011 -0.00073 2.92696 D67 -2.84067 0.00002 -0.00100 0.00065 -0.00035 -2.84102 D68 0.48671 0.00001 -0.00135 0.00110 -0.00024 0.48647 D69 0.49104 0.00000 -0.00048 0.00011 -0.00037 0.49067 D70 -2.46477 -0.00000 -0.00082 0.00056 -0.00026 -2.46503 D71 -0.26061 -0.00006 0.00079 -0.00107 -0.00028 -0.26089 D72 2.68201 -0.00006 0.00118 -0.00160 -0.00043 2.68159 D73 2.74158 0.00004 0.00073 0.00137 0.00209 2.74367 D74 -0.25156 0.00005 -0.00016 0.00178 0.00162 -0.24994 D75 -0.10812 -0.00000 0.00090 0.00024 0.00114 -0.10697 D76 3.00783 -0.00001 0.00156 -0.00070 0.00086 3.00869 D77 1.22675 0.00000 0.00112 -0.00007 0.00105 1.22780 D78 -1.94049 -0.00000 0.00178 -0.00101 0.00077 -1.93972 D79 -2.70402 0.00002 0.00036 0.00105 0.00141 -2.70261 D80 0.41193 0.00001 0.00102 0.00011 0.00113 0.41306 D81 0.00718 -0.00002 -0.00088 -0.00002 -0.00091 0.00627 D82 -3.13592 -0.00001 -0.00058 0.00020 -0.00038 -3.13630 D83 -3.13953 -0.00001 -0.00013 -0.00022 -0.00035 -3.13988 D84 0.00056 0.00000 0.00018 0.00000 0.00018 0.00073 D85 -3.11024 -0.00001 -0.00038 -0.00068 -0.00106 -3.11130 D86 0.03150 -0.00001 -0.00036 -0.00076 -0.00113 0.03038 D87 0.03292 -0.00002 -0.00070 -0.00091 -0.00161 0.03131 D88 -3.10852 -0.00002 -0.00068 -0.00100 -0.00168 -3.11020 D89 -3.13987 -0.00000 -0.00005 -0.00007 -0.00011 -3.13999 D90 0.00385 -0.00000 -0.00005 -0.00016 -0.00022 0.00363 D91 0.00157 -0.00000 -0.00007 0.00002 -0.00004 0.00152 D92 -3.13790 -0.00000 -0.00007 -0.00007 -0.00015 -3.13804 D93 3.14043 0.00000 0.00003 0.00009 0.00012 3.14055 D94 -0.00090 0.00000 0.00008 0.00000 0.00008 -0.00082 D95 -0.00101 0.00000 0.00005 0.00001 0.00005 -0.00096 D96 3.14084 -0.00000 0.00010 -0.00008 0.00001 3.14085 D97 -0.00103 -0.00000 0.00003 -0.00003 0.00001 -0.00103 D98 -3.14146 -0.00000 0.00002 -0.00006 -0.00004 -3.14149 D99 3.13846 0.00000 0.00004 0.00007 0.00011 3.13857 D100 -0.00196 0.00000 0.00003 0.00004 0.00006 -0.00190 D101 -0.00007 -0.00000 0.00002 0.00000 0.00002 -0.00005 D102 -3.14099 0.00000 0.00000 0.00004 0.00005 -3.14094 D103 3.14036 0.00000 0.00003 0.00003 0.00006 3.14042 D104 -0.00056 0.00000 0.00002 0.00007 0.00009 -0.00047 D105 0.00062 0.00000 -0.00003 0.00002 -0.00001 0.00061 D106 -3.14143 0.00000 -0.00005 0.00003 -0.00002 -3.14144 D107 3.14153 0.00000 -0.00002 -0.00002 -0.00004 3.14150 D108 -0.00051 -0.00000 -0.00003 -0.00001 -0.00004 -0.00055 D109 -0.00007 -0.00000 0.00000 -0.00003 -0.00003 -0.00009 D110 3.14127 0.00000 -0.00005 0.00006 0.00001 3.14128 D111 -3.14121 -0.00000 0.00001 -0.00003 -0.00002 -3.14123 D112 0.00012 0.00000 -0.00004 0.00005 0.00002 0.00014 Item Value Threshold Converged? Maximum Force 0.000733 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.008206 0.000006 NO RMS Displacement 0.001499 0.000004 NO Predicted change in Energy=-3.838139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.699613 5.288642 7.300869 2 9 0 -1.136694 7.899488 3.776274 3 9 0 3.820956 9.713463 3.912657 4 8 0 3.134670 5.681056 4.876249 5 1 0 3.378220 5.429782 3.959201 6 7 0 5.354786 7.379764 0.977201 7 7 0 4.513505 5.989000 2.529865 8 7 0 5.007398 7.105948 3.116652 9 7 0 2.010071 7.549083 8.468117 10 7 0 -0.424352 9.363127 15.447965 11 6 0 4.741995 6.204022 1.248436 12 6 0 5.499105 7.920801 2.173379 13 6 0 4.928570 7.267112 4.559263 14 6 0 3.521826 6.993314 5.053755 15 6 0 2.376938 8.046968 4.909600 16 6 0 1.036647 7.527482 4.551730 17 6 0 0.080577 8.361819 4.109811 18 6 0 0.276270 9.793073 4.218308 19 6 0 1.552924 10.219386 4.195741 20 6 0 2.587070 9.399997 4.372343 21 6 0 3.025427 7.622495 6.285300 22 6 0 2.273896 6.934342 7.354599 23 6 0 1.062997 5.491150 8.880795 24 6 0 1.321036 6.746687 9.350546 25 6 0 0.939509 7.292843 10.666040 26 6 0 0.270617 6.512710 11.615701 27 6 0 -0.082389 7.039994 12.844934 28 6 0 0.232164 8.368503 13.147252 29 6 0 0.901068 9.157464 12.207848 30 6 0 1.249010 8.619765 10.980508 31 6 0 -0.131032 8.919206 14.420484 32 1 0 4.457083 5.487810 0.491140 33 1 0 5.941019 8.880068 2.398568 34 1 0 0.831550 6.471599 4.662829 35 1 0 -0.578199 10.412052 4.485413 36 1 0 3.629743 8.427702 6.689241 37 1 0 0.544041 4.679482 9.367940 38 1 0 0.021354 5.480336 11.399567 39 1 0 -0.600244 6.427685 13.573945 40 1 0 1.144870 10.187160 12.442547 41 1 0 1.767124 9.224570 10.247180 42 1 0 5.263209 8.269663 4.806423 43 1 0 5.591051 6.539383 5.034786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.223402 0.000000 3 F 5.963147 5.280853 0.000000 4 O 2.844672 4.937200 4.202357 0.000000 5 H 3.742244 5.149501 4.306752 0.981546 0.000000 6 N 7.597490 7.088317 4.051628 4.797614 4.074502 7 N 5.583096 6.093295 4.032786 2.738892 1.909083 8 N 5.634866 6.230142 2.973281 2.938300 2.484682 9 N 2.562898 5.660239 5.358737 4.201876 5.166584 10 N 9.353493 11.784653 12.296695 11.746721 12.724876 11 C 6.835638 6.619936 4.501396 4.002251 3.131705 12 C 6.903300 6.826680 3.009138 4.232318 3.727263 13 C 4.675137 6.148203 2.762163 2.415394 2.477789 14 C 3.357959 4.914766 2.964928 1.379644 1.913976 15 C 3.712856 3.694832 2.419978 2.484514 2.958968 16 C 3.606895 2.337334 3.597125 2.813593 3.199125 17 C 4.716836 1.344152 3.981991 4.135384 4.415198 18 C 5.640743 2.403648 3.558731 5.050943 5.359808 19 C 5.828857 3.576580 2.340954 4.854014 5.131078 20 C 5.125142 4.058724 1.353532 3.792665 4.069301 21 C 2.869848 4.867771 3.261051 2.401363 3.216083 22 C 1.743851 5.036670 4.686563 2.907555 3.874527 23 C 1.715358 6.057630 7.079313 4.512680 5.439312 24 C 2.543696 6.200154 6.679970 4.944105 5.918855 25 C 3.989857 7.221324 7.731127 6.398302 7.375636 26 C 4.707244 8.084572 9.065684 7.369848 8.333782 27 C 6.081071 9.170109 10.107874 8.700352 9.670825 28 C 6.768984 9.482035 9.998305 9.168228 10.146627 29 C 6.299516 8.765068 8.811645 8.415862 9.384673 30 C 4.983891 7.623082 7.600368 7.032332 8.000518 31 C 8.198852 10.740131 11.254488 10.594473 11.572786 32 H 7.349539 6.920884 5.474266 4.584245 3.632459 33 H 7.410831 7.276924 2.735266 4.924243 4.572525 34 H 3.018638 2.588210 4.473142 2.444355 2.840071 35 H 6.274118 2.669789 4.490952 6.026647 6.383821 36 H 3.735396 5.610999 3.065806 3.328077 4.062500 37 H 2.445241 6.667836 8.114139 5.281079 6.152234 38 H 4.433129 8.081335 9.402669 7.230955 8.162730 39 H 6.777776 9.922114 11.121324 9.495102 10.453100 40 H 7.123207 9.248961 8.952366 9.028463 9.979362 41 H 4.916994 7.215305 6.677082 6.578265 7.518958 42 H 5.273325 6.492842 2.227884 3.352079 3.512249 43 H 4.673626 6.978273 3.803577 2.606850 2.699023 6 7 8 9 10 6 N 0.000000 7 N 2.247831 0.000000 8 N 2.184697 1.354925 0.000000 9 N 8.205462 6.630525 6.149676 0.000000 10 N 15.707806 14.235324 13.662359 7.611534 0.000000 11 C 1.353311 1.319281 2.091445 7.835585 15.436895 12 C 1.320754 2.197804 1.339971 7.206612 14.607610 13 C 3.609088 2.433989 1.453724 4.886336 12.313037 14 C 4.486355 2.891728 2.443763 3.775202 11.367847 15 C 4.977600 3.803063 3.319564 3.611859 10.983471 16 C 5.607621 4.306205 4.243113 4.035605 11.145943 17 C 6.212485 5.270422 5.180458 4.835113 11.393477 18 C 6.490006 5.939358 5.551384 5.109054 11.259703 19 C 5.733814 5.425527 4.774026 5.058922 11.456672 20 C 4.823753 4.329062 3.563342 4.531465 11.477779 21 C 5.801789 4.357290 3.772978 2.408531 9.944104 22 C 7.096583 5.402552 5.045956 1.299012 8.870294 23 C 9.189837 7.244872 7.168767 2.302682 7.767377 24 C 9.315838 7.568859 7.251191 1.377422 6.860806 25 C 10.647809 8.981692 8.577640 2.458176 5.386372 26 C 11.822785 10.041354 9.747967 3.742600 4.826396 27 C 13.058385 11.341405 10.979515 4.877919 3.505661 28 C 13.241186 11.692768 11.180780 5.072151 2.591055 29 C 12.211604 10.805194 10.184327 4.219285 3.506764 30 C 10.883986 9.433515 8.846319 2.835081 4.828136 31 C 14.600889 13.097505 12.548625 6.472422 1.157073 32 H 2.149794 2.100185 3.132815 8.594700 16.203491 33 H 2.148224 3.226966 2.129505 7.352775 14.527149 34 H 5.904937 4.282432 4.497863 4.126754 11.236431 35 H 7.530116 7.022322 6.633455 5.545960 11.013694 36 H 6.058164 4.901909 4.050724 2.561192 9.696698 37 H 10.041877 8.014409 8.055302 3.345674 7.735698 38 H 11.860820 9.955389 9.803568 4.102209 5.627099 39 H 13.965916 12.178447 11.885313 5.843010 3.487077 40 H 12.532320 11.279783 10.553924 4.848105 3.489129 41 H 10.109755 8.807296 8.113714 2.455880 5.645346 42 H 3.932334 3.308503 2.067607 4.950772 12.115545 43 H 4.150429 2.781844 2.083480 5.062674 12.352850 11 12 13 14 15 11 C 0.000000 12 C 2.091905 0.000000 13 C 3.482319 2.538752 0.000000 14 C 4.073358 3.614752 1.516053 0.000000 15 C 4.732237 4.153402 2.691048 1.562606 0.000000 16 C 5.137402 5.071961 3.900630 2.591039 1.481323 17 C 5.879828 5.771024 4.990334 3.821784 2.451952 18 C 6.453227 5.913134 5.304774 4.366951 2.817725 19 C 5.914384 4.994576 4.499229 3.875604 2.430636 20 C 4.961528 3.937438 3.172816 2.670247 1.470880 21 C 5.507148 4.807907 2.593734 1.469349 1.579009 22 C 6.626470 6.182241 3.869358 2.618146 2.688229 23 C 8.502712 8.400695 6.064020 4.790467 4.901942 24 C 8.811449 8.387284 6.020095 4.833913 4.746332 25 C 10.214485 9.659686 7.294244 6.185129 5.980929 26 C 11.294631 10.884726 8.488756 7.338970 7.194604 27 C 12.587784 12.075222 9.685744 8.584580 8.368501 28 C 12.907571 12.180599 9.850018 8.844078 8.518354 29 C 11.982665 11.106838 8.848450 7.920415 7.528334 30 C 10.618379 9.803947 7.523378 6.552666 6.201310 31 C 14.304596 13.516170 11.205922 10.236604 9.874595 32 H 1.080570 3.136109 4.465181 4.894763 5.513537 33 H 3.149870 1.079903 2.880153 4.057383 4.438695 34 H 5.198198 5.484853 4.174822 2.768140 2.220565 35 H 7.515984 6.963150 6.341972 5.368519 3.808726 36 H 5.981991 4.913703 2.751496 2.178057 2.209435 37 H 9.266789 9.317752 7.003092 5.730027 5.880159 38 H 11.218451 11.003826 8.605993 7.403496 7.365871 39 H 13.435316 13.015543 10.608342 9.481827 9.303578 40 H 12.414219 11.382072 9.218961 8.393142 7.927402 41 H 9.947410 8.989647 6.795497 5.918543 5.499853 42 H 4.147024 2.666509 1.085440 2.173167 2.896687 43 H 3.894844 3.178745 1.092974 2.118515 3.552325 16 17 18 19 20 16 C 0.000000 17 C 1.343681 0.000000 18 C 2.412933 1.448640 0.000000 19 C 2.763986 2.371866 1.346142 0.000000 20 C 2.437684 2.725664 2.349049 1.331181 0.000000 21 C 2.639989 3.735171 4.067153 3.643950 2.647844 22 C 3.120686 4.168572 4.690328 4.614076 3.882188 23 C 4.784156 5.654041 6.392517 6.674277 6.158573 24 C 4.870232 5.622517 6.059033 6.219761 5.781471 25 C 6.119582 6.698105 6.947250 7.127811 6.838507 26 C 7.177483 7.732639 8.092110 8.392828 8.134409 27 C 8.382549 8.836072 9.062382 9.359023 9.191323 28 C 8.673956 9.038715 9.041979 9.235785 9.143773 29 C 7.828881 8.178292 8.039099 8.108418 8.018514 30 C 6.524367 6.974113 6.931827 6.977407 6.787268 31 C 10.034575 10.327897 10.247631 10.443732 10.420383 32 H 5.687534 6.364630 7.064437 6.674281 5.819441 33 H 5.524352 6.127130 6.019503 4.927371 3.926206 34 H 1.081340 2.107776 3.396782 3.845057 3.426623 35 H 3.306489 2.185983 1.088392 2.159332 3.325052 36 H 3.479008 4.387982 4.383553 3.706865 2.720394 37 H 5.616907 6.436017 7.262177 7.645915 7.170301 38 H 7.219038 7.838814 8.380643 8.757820 8.445621 39 H 9.235222 9.683709 9.981085 10.342332 10.181507 40 H 8.327701 8.596458 8.279365 8.256958 8.235761 41 H 5.987642 6.423090 6.236436 6.136404 5.934374 42 H 4.298782 5.230051 5.247496 4.235630 2.937312 43 H 4.685327 5.877260 6.284906 5.527467 4.200696 21 22 23 24 25 21 C 0.000000 22 C 1.477075 0.000000 23 C 3.889776 2.424532 0.000000 24 C 3.614930 2.219676 1.365146 0.000000 25 C 4.863189 3.588141 2.539380 1.474576 0.000000 26 C 6.101948 4.727356 3.025089 2.507798 1.399243 27 C 7.281938 5.975536 4.407406 3.777086 2.419874 28 C 7.446155 6.307164 5.212687 4.269767 2.795317 29 C 6.476543 5.511892 4.953520 3.761967 2.419806 30 C 5.118123 4.127743 3.772483 2.484026 1.398357 31 C 8.821900 7.723348 6.623099 5.703737 4.229299 32 H 6.338676 7.346144 9.050201 9.482017 10.916046 33 H 5.018850 6.464973 8.791992 8.615426 9.792113 34 H 2.961431 3.088709 4.336599 4.721225 6.060086 35 H 4.899730 5.334899 6.799132 6.380558 7.087528 36 H 1.084769 2.123945 4.473749 3.903650 4.933578 37 H 4.931659 3.482863 1.079551 2.208474 2.944675 38 H 6.306269 4.852819 2.725684 2.737025 2.160151 39 H 8.227843 6.870055 5.066471 4.650825 3.402242 40 H 6.930057 6.143512 5.894514 4.629078 3.402238 41 H 4.454937 3.724109 4.037478 2.672611 2.142885 42 H 2.759270 4.148767 6.477841 6.205581 7.347358 43 H 3.052760 4.067068 6.032731 6.074684 7.342722 26 27 28 29 30 26 C 0.000000 27 C 1.383349 0.000000 28 C 2.406469 1.398312 0.000000 29 C 2.782593 2.420071 1.397272 0.000000 30 C 2.408403 2.782874 2.406634 1.384394 0.000000 31 C 3.717439 2.452787 1.433982 2.453111 3.718551 32 H 11.930331 13.252634 13.650111 12.782522 11.407354 33 H 11.077608 12.198110 12.181418 11.031774 9.784293 34 H 6.975584 8.252588 8.714526 8.009121 6.685953 35 H 8.171069 9.027636 8.936456 7.962300 6.981207 36 H 6.262661 7.321080 7.297462 6.199455 4.911186 37 H 2.913403 4.248990 5.290496 5.314590 4.315459 38 H 1.083809 2.128939 3.382359 3.866327 3.396876 39 H 2.144842 1.083768 2.154471 3.401742 3.866636 40 H 3.866468 3.401872 2.153405 1.083881 2.145957 41 H 3.386232 3.865410 3.391072 2.144476 1.082590 42 H 8.624333 9.731658 9.741181 8.636988 7.372631 43 H 8.462634 9.666279 9.893202 8.961200 7.650681 31 32 33 34 35 31 C 0.000000 32 H 15.061604 0.000000 33 H 13.468400 4.165064 0.000000 34 H 10.105899 5.613851 6.085579 0.000000 35 H 10.056550 8.096694 7.014421 4.188800 0.000000 36 H 8.611453 6.909697 4.894539 3.970210 5.147940 37 H 6.630172 9.734622 9.764448 5.043056 7.613202 38 H 4.579846 11.775803 11.296841 6.857308 8.513919 39 H 2.672913 14.057728 13.179202 9.025517 9.923562 40 H 2.673550 13.262382 11.206831 8.627142 8.144663 41 H 4.594857 10.787936 8.896111 6.295961 6.333137 42 H 11.043094 5.197135 2.574837 4.784690 6.230163 43 H 11.247094 4.799627 3.542729 4.774495 7.304727 36 37 38 39 40 36 H 0.000000 37 H 5.544919 0.000000 38 H 6.625301 2.245458 0.000000 39 H 8.324182 4.696390 2.451892 0.000000 40 H 6.509287 6.336302 4.950180 4.296409 0.000000 41 H 4.094298 4.788195 4.288939 4.949178 2.476574 42 H 2.497637 7.481135 8.872821 10.707119 8.885263 43 H 3.185859 6.907081 8.523705 10.548073 9.378152 41 42 43 41 H 0.000000 42 H 6.537300 0.000000 43 H 7.000121 1.775809 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193120 0.0637350 0.0615768 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8483563483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000477 0.000198 0.000141 Rot= 1.000000 0.000003 0.000006 -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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2849 1708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2237 2145. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11594990 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017402 -0.000077310 0.000043072 2 9 0.000151430 0.000052268 0.000027954 3 9 0.000183874 0.000016599 -0.000013292 4 8 0.000020271 -0.000078645 -0.000250293 5 1 -0.000011572 -0.000029344 0.000095544 6 7 -0.000020255 0.000127856 0.000078335 7 7 -0.000108802 -0.000073755 0.000028052 8 7 -0.000025247 0.000079939 0.000089937 9 7 0.000029499 0.000024685 -0.000053741 10 7 -0.000162551 0.000268417 0.000623776 11 6 0.000067617 -0.000090072 0.000078948 12 6 0.000047342 0.000029235 -0.000219857 13 6 0.000109941 -0.000052003 -0.000069009 14 6 0.000048202 0.000184256 0.000089685 15 6 -0.000118015 -0.000075164 0.000107076 16 6 0.000148050 0.000070257 0.000040506 17 6 -0.000267191 -0.000099386 -0.000150372 18 6 0.000014622 0.000060152 0.000093446 19 6 0.000118069 -0.000136762 -0.000148853 20 6 -0.000252783 0.000074752 0.000078055 21 6 0.000011838 0.000023689 -0.000111696 22 6 -0.000026182 0.000091675 0.000038069 23 6 -0.000037802 -0.000032663 -0.000035059 24 6 -0.000010090 -0.000053865 0.000037688 25 6 -0.000004801 -0.000044335 -0.000014885 26 6 -0.000033963 -0.000046073 0.000016502 27 6 -0.000020424 -0.000044930 0.000022670 28 6 0.000019632 0.000008502 -0.000009216 29 6 0.000026809 0.000024982 -0.000041944 30 6 0.000021017 0.000106430 0.000054973 31 6 0.000152410 -0.000284124 -0.000651827 32 1 -0.000008094 0.000005422 0.000023160 33 1 -0.000016776 -0.000015226 0.000032008 34 1 -0.000010665 0.000011033 0.000030563 35 1 -0.000000627 -0.000018087 0.000037179 36 1 -0.000001965 -0.000017856 -0.000007630 37 1 0.000003878 0.000035364 0.000006791 38 1 -0.000003836 0.000034379 0.000012671 39 1 0.000003680 -0.000002524 -0.000015854 40 1 0.000003349 -0.000003724 -0.000007517 41 1 -0.000011540 -0.000011685 0.000018249 42 1 0.000034509 -0.000038150 0.000012821 43 1 -0.000080262 -0.000004208 -0.000016686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651827 RMS 0.000116248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698103 RMS 0.000062216 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed 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= -3.80D-06 DEPred=-3.84D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 4.2151D-01 3.9897D-02 Trust test= 9.91D-01 RLast= 1.33D-02 DXMaxT set to 2.51D-01 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00345 0.00898 0.01056 0.01098 0.01169 Eigenvalues --- 0.01443 0.01587 0.01628 0.01642 0.01715 Eigenvalues --- 0.01789 0.01803 0.01870 0.02003 0.02066 Eigenvalues --- 0.02114 0.02123 0.02148 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02273 0.02333 0.02398 0.02498 0.02518 Eigenvalues --- 0.02534 0.02564 0.02659 0.02681 0.02915 Eigenvalues --- 0.03816 0.04649 0.05493 0.05745 0.06521 Eigenvalues --- 0.08408 0.09141 0.09238 0.11069 0.12717 Eigenvalues --- 0.13083 0.15709 0.15849 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16060 Eigenvalues --- 0.16767 0.17631 0.17845 0.20387 0.21034 Eigenvalues --- 0.22023 0.22796 0.22970 0.23116 0.23278 Eigenvalues --- 0.23855 0.24069 0.24405 0.24472 0.24615 Eigenvalues --- 0.24892 0.24989 0.25000 0.25900 0.26233 Eigenvalues --- 0.29327 0.29434 0.30402 0.30564 0.31023 Eigenvalues --- 0.33222 0.33249 0.34342 0.34499 0.34987 Eigenvalues --- 0.35238 0.35250 0.35366 0.35367 0.35448 Eigenvalues --- 0.35473 0.35502 0.35642 0.35792 0.35808 Eigenvalues --- 0.35927 0.36008 0.36041 0.40343 0.41124 Eigenvalues --- 0.42082 0.42418 0.42783 0.46020 0.46185 Eigenvalues --- 0.46984 0.47644 0.48031 0.48432 0.49488 Eigenvalues --- 0.50129 0.50807 0.52002 0.52409 0.53692 Eigenvalues --- 0.54646 0.56108 0.56324 0.58793 0.60644 Eigenvalues --- 0.62051 0.64908 1.40722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.88154495D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90051 -0.40939 -0.29203 -0.29796 -0.03153 RFO-DIIS coefs: 0.07097 0.05944 Iteration 1 RMS(Cart)= 0.00321647 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29540 0.00008 -0.00003 0.00028 0.00025 3.29565 R2 3.24156 -0.00001 0.00017 -0.00015 0.00002 3.24158 R3 2.54008 -0.00016 -0.00073 0.00011 -0.00061 2.53947 R4 2.55780 0.00017 0.00091 -0.00015 0.00076 2.55857 R5 1.85485 -0.00008 0.00063 -0.00049 0.00015 1.85500 R6 2.60715 0.00012 -0.00026 0.00037 0.00011 2.60726 R7 2.55739 0.00010 -0.00030 0.00031 0.00001 2.55740 R8 2.49586 -0.00011 -0.00058 0.00004 -0.00054 2.49532 R9 2.56044 0.00002 0.00049 -0.00036 0.00012 2.56056 R10 2.49308 -0.00005 0.00002 -0.00007 -0.00006 2.49302 R11 2.53218 0.00008 0.00055 -0.00008 0.00047 2.53265 R12 2.74714 -0.00012 -0.00009 -0.00015 -0.00023 2.74691 R13 2.45478 -0.00002 -0.00030 0.00014 -0.00016 2.45462 R14 2.60295 0.00006 0.00017 -0.00001 0.00016 2.60311 R15 2.18655 0.00070 -0.00072 0.00102 0.00030 2.18686 R16 2.04198 -0.00002 0.00005 -0.00012 -0.00008 2.04190 R17 2.04072 -0.00001 0.00005 -0.00010 -0.00005 2.04067 R18 2.86492 -0.00002 0.00052 -0.00014 0.00038 2.86531 R19 2.05118 -0.00002 -0.00001 -0.00008 -0.00009 2.05109 R20 2.06542 -0.00005 0.00003 -0.00020 -0.00017 2.06525 R21 2.95290 -0.00002 0.00033 0.00025 0.00058 2.95348 R22 2.77667 0.00001 -0.00037 0.00006 -0.00031 2.77636 R23 2.79929 -0.00008 -0.00040 -0.00016 -0.00055 2.79874 R24 2.77956 -0.00002 -0.00023 -0.00001 -0.00024 2.77932 R25 2.98389 -0.00006 0.00040 -0.00034 0.00006 2.98396 R26 2.53919 0.00005 0.00037 -0.00007 0.00030 2.53949 R27 2.04344 -0.00000 0.00001 -0.00004 -0.00003 2.04341 R28 2.73753 0.00003 -0.00047 0.00015 -0.00033 2.73721 R29 2.54384 0.00003 0.00026 0.00009 0.00035 2.54419 R30 2.05676 -0.00000 0.00019 -0.00010 0.00009 2.05686 R31 2.51557 -0.00012 -0.00005 -0.00003 -0.00008 2.51549 R32 2.79127 0.00005 -0.00003 0.00012 0.00009 2.79136 R33 2.04992 -0.00002 0.00003 -0.00008 -0.00005 2.04987 R34 2.57975 -0.00000 -0.00003 0.00005 0.00002 2.57977 R35 2.04005 -0.00003 0.00011 -0.00016 -0.00005 2.04000 R36 2.78654 0.00001 -0.00010 0.00011 0.00001 2.78656 R37 2.64419 0.00003 -0.00008 0.00014 0.00006 2.64424 R38 2.64251 0.00008 0.00026 0.00005 0.00031 2.64282 R39 2.61415 -0.00003 -0.00026 0.00009 -0.00016 2.61399 R40 2.04810 -0.00003 0.00014 -0.00021 -0.00006 2.04804 R41 2.64243 0.00003 0.00011 -0.00000 0.00011 2.64254 R42 2.04802 -0.00001 0.00012 -0.00011 0.00001 2.04804 R43 2.64046 0.00002 -0.00000 0.00005 0.00005 2.64051 R44 2.70983 -0.00003 0.00012 -0.00015 -0.00003 2.70980 R45 2.61613 -0.00006 -0.00028 0.00003 -0.00025 2.61588 R46 2.04824 -0.00000 0.00017 -0.00012 0.00005 2.04829 R47 2.04580 -0.00002 -0.00002 -0.00007 -0.00009 2.04571 A1 1.55323 0.00001 0.00023 -0.00022 0.00001 1.55324 A2 1.86928 0.00008 -0.00066 0.00091 0.00025 1.86953 A3 1.79656 0.00001 0.00077 -0.00085 -0.00009 1.79648 A4 1.79585 -0.00007 0.00042 -0.00077 -0.00036 1.79550 A5 1.90731 0.00005 -0.00048 0.00051 0.00002 1.90733 A6 2.09600 -0.00018 0.00000 -0.00072 -0.00072 2.09528 A7 2.27976 0.00012 0.00051 0.00021 0.00071 2.28047 A8 1.95528 -0.00000 0.00015 -0.00017 -0.00002 1.95526 A9 1.99840 0.00004 -0.00056 0.00094 0.00038 1.99879 A10 2.15888 -0.00000 0.00030 -0.00036 -0.00007 2.15882 A11 2.12590 -0.00004 0.00026 -0.00058 -0.00032 2.12558 A12 1.92660 -0.00003 -0.00015 0.00020 0.00004 1.92665 A13 2.21112 0.00005 0.00010 0.00009 0.00019 2.21130 A14 2.14546 -0.00002 0.00006 -0.00029 -0.00023 2.14523 A15 1.93261 -0.00022 0.00014 -0.00071 -0.00057 1.93204 A16 1.88772 0.00007 -0.00010 0.00050 0.00039 1.88811 A17 1.90188 0.00007 0.00022 -0.00013 0.00010 1.90197 A18 1.95909 0.00009 -0.00002 0.00066 0.00065 1.95973 A19 1.87577 0.00001 -0.00046 -0.00032 -0.00077 1.87500 A20 1.90609 -0.00002 0.00022 -0.00003 0.00020 1.90628 A21 1.97165 -0.00009 -0.00035 -0.00040 -0.00075 1.97090 A22 2.00853 -0.00000 0.00021 -0.00027 -0.00005 2.00847 A23 2.00460 0.00005 -0.00030 0.00051 0.00021 2.00481 A24 2.12702 0.00007 0.00002 0.00030 0.00032 2.12734 A25 2.10543 0.00005 0.00050 0.00026 0.00077 2.10620 A26 2.03615 0.00002 -0.00064 -0.00004 -0.00068 2.03547 A27 2.15231 -0.00005 -0.00027 -0.00002 -0.00029 2.15203 A28 1.94294 0.00001 0.00068 -0.00016 0.00052 1.94345 A29 2.08037 0.00001 -0.00022 0.00025 0.00003 2.08039 A30 2.10232 -0.00001 0.00015 0.00007 0.00022 2.10253 A31 2.10074 0.00004 -0.00002 0.00033 0.00032 2.10106 A32 2.08200 -0.00002 0.00014 -0.00022 -0.00008 2.08192 A33 2.10035 -0.00002 -0.00013 -0.00011 -0.00024 2.10011 A34 2.10877 0.00004 0.00040 -0.00016 0.00023 2.10901 A35 2.07231 0.00005 -0.00011 0.00021 0.00010 2.07240 A36 2.08602 -0.00009 -0.00028 -0.00019 -0.00047 2.08555 A37 2.02612 -0.00000 0.00103 -0.00033 0.00070 2.02682 A38 2.06486 -0.00001 -0.00063 0.00010 -0.00053 2.06433 A39 2.17555 0.00002 -0.00022 0.00007 -0.00015 2.17539 A40 2.14076 0.00003 -0.00088 0.00019 -0.00068 2.14008 A41 2.05705 -0.00005 -0.00055 -0.00003 -0.00058 2.05648 A42 2.11833 0.00005 -0.00017 -0.00005 -0.00022 2.11811 A43 2.09866 0.00000 0.00080 0.00005 0.00086 2.09952 A44 2.18850 0.00003 -0.00032 0.00033 0.00001 2.18851 A45 2.02835 -0.00003 0.00008 -0.00020 -0.00012 2.02823 A46 2.14957 -0.00002 -0.00033 -0.00006 -0.00039 2.14918 A47 1.93230 0.00002 0.00010 -0.00011 -0.00000 1.93230 A48 1.93874 -0.00001 0.00026 -0.00009 0.00017 1.93891 A49 1.98901 -0.00002 -0.00017 0.00016 -0.00001 1.98900 A50 2.19558 0.00001 -0.00031 0.00005 -0.00025 2.19532 A51 2.09834 0.00000 0.00047 -0.00022 0.00025 2.09859 A52 1.93410 -0.00000 -0.00030 0.00025 -0.00005 1.93405 A53 2.10049 0.00003 0.00068 -0.00028 0.00040 2.10089 A54 2.24859 -0.00003 -0.00038 0.00002 -0.00035 2.24824 A55 1.99311 0.00001 0.00010 -0.00004 0.00006 1.99317 A56 2.07738 0.00000 -0.00001 -0.00000 -0.00001 2.07737 A57 2.21270 -0.00001 -0.00009 0.00004 -0.00005 2.21265 A58 2.12076 -0.00001 -0.00005 -0.00001 -0.00006 2.12070 A59 2.08842 0.00000 -0.00002 0.00001 -0.00001 2.08841 A60 2.07400 0.00001 0.00008 -0.00000 0.00007 2.07407 A61 2.10896 -0.00001 -0.00004 -0.00000 -0.00005 2.10891 A62 2.10096 0.00001 -0.00010 0.00015 0.00005 2.10101 A63 2.07326 -0.00001 0.00014 -0.00015 -0.00001 2.07326 A64 2.09076 -0.00002 0.00014 -0.00017 -0.00003 2.09073 A65 2.09937 -0.00000 0.00008 -0.00008 -0.00000 2.09937 A66 2.09305 0.00002 -0.00022 0.00025 0.00003 2.09308 A67 2.09300 0.00004 -0.00023 0.00031 0.00008 2.09308 A68 2.09423 -0.00003 0.00004 -0.00014 -0.00010 2.09413 A69 2.09596 -0.00001 0.00019 -0.00017 0.00001 2.09597 A70 2.09099 -0.00002 0.00026 -0.00025 0.00001 2.09100 A71 2.09268 0.00002 -0.00028 0.00027 -0.00002 2.09267 A72 2.09951 0.00000 0.00002 -0.00001 0.00001 2.09951 A73 2.10866 -0.00000 -0.00021 0.00012 -0.00009 2.10857 A74 2.07570 0.00000 -0.00013 0.00009 -0.00004 2.07566 A75 2.09883 -0.00000 0.00033 -0.00021 0.00013 2.09896 A76 3.14114 0.00001 0.00005 -0.00016 -0.00011 3.14104 A77 3.14153 0.00003 -0.00035 0.00167 0.00132 3.14285 D1 0.00964 0.00003 -0.00043 0.00081 0.00038 0.01002 D2 3.12671 0.00002 -0.00088 0.00072 -0.00016 3.12655 D3 -0.00859 -0.00003 0.00045 -0.00075 -0.00029 -0.00888 D4 3.13712 -0.00001 0.00035 -0.00035 -0.00000 3.13712 D5 -0.81514 0.00003 -0.00153 0.00194 0.00041 -0.81473 D6 1.73742 0.00002 -0.00169 0.00150 -0.00019 1.73723 D7 2.95955 0.00000 -0.00153 0.00134 -0.00019 2.95936 D8 -0.00888 0.00004 -0.00071 0.00177 0.00106 -0.00782 D9 3.13389 -0.00001 0.00014 -0.00042 -0.00029 3.13360 D10 0.00831 -0.00003 0.00038 -0.00098 -0.00061 0.00770 D11 -3.12973 -0.00001 0.00121 -0.00109 0.00012 -3.12961 D12 -0.00013 0.00003 -0.00045 0.00106 0.00061 0.00048 D13 3.12726 0.00002 0.00101 0.00041 0.00142 3.12868 D14 0.00570 -0.00004 0.00073 -0.00178 -0.00105 0.00465 D15 -3.13704 0.00001 -0.00010 0.00037 0.00027 -3.13677 D16 -0.00544 0.00000 0.00005 -0.00004 0.00001 -0.00544 D17 3.13275 -0.00001 -0.00075 0.00006 -0.00069 3.13206 D18 -3.13085 0.00001 -0.00161 0.00071 -0.00090 -3.13175 D19 0.00735 -0.00001 -0.00241 0.00081 -0.00160 0.00575 D20 -0.86751 0.00002 -0.00247 0.00086 -0.00160 -0.86911 D21 -3.02087 0.00000 -0.00247 0.00016 -0.00231 -3.02318 D22 1.19211 -0.00005 -0.00280 -0.00002 -0.00282 1.18929 D23 2.25643 0.00001 -0.00066 0.00006 -0.00060 2.25582 D24 0.10307 -0.00001 -0.00066 -0.00065 -0.00131 0.10176 D25 -1.96714 -0.00006 -0.00100 -0.00083 -0.00182 -1.96896 D26 -0.00786 -0.00002 0.00028 -0.00063 -0.00035 -0.00821 D27 -3.12644 -0.00001 0.00072 -0.00055 0.00017 -3.12627 D28 0.00100 -0.00000 0.00008 0.00003 0.00012 0.00112 D29 -3.13970 0.00000 -0.00026 0.00029 0.00004 -3.13966 D30 1.14456 -0.00003 0.00288 -0.00100 0.00188 1.14644 D31 -1.36288 0.00002 0.00299 -0.00028 0.00271 -1.36017 D32 -2.67076 -0.00000 0.00254 -0.00029 0.00225 -2.66851 D33 -3.02701 -0.00003 0.00283 -0.00040 0.00243 -3.02458 D34 0.74873 0.00002 0.00295 0.00031 0.00326 0.75199 D35 -0.55915 -0.00000 0.00250 0.00031 0.00280 -0.55635 D36 -0.93091 -0.00000 0.00280 -0.00025 0.00255 -0.92836 D37 2.84483 0.00005 0.00292 0.00047 0.00338 2.84822 D38 1.53695 0.00003 0.00246 0.00046 0.00293 1.53988 D39 -0.03980 0.00005 -0.00038 0.00029 -0.00008 -0.03989 D40 -2.56676 0.00007 -0.00018 0.00076 0.00058 -2.56618 D41 2.45539 -0.00003 -0.00068 -0.00048 -0.00116 2.45423 D42 -0.07157 -0.00001 -0.00049 -0.00001 -0.00050 -0.07206 D43 0.09729 -0.00000 -0.00069 0.00051 -0.00018 0.09711 D44 2.66840 -0.00000 -0.00055 0.00055 0.00000 2.66840 D45 -2.35877 0.00002 -0.00033 0.00011 -0.00022 -2.35899 D46 0.21234 0.00002 -0.00020 0.00016 -0.00004 0.21230 D47 -2.87343 0.00004 0.00282 0.00069 0.00351 -2.86992 D48 0.28274 0.00004 0.00343 0.00043 0.00387 0.28661 D49 -0.27551 0.00000 0.00239 0.00032 0.00270 -0.27280 D50 2.88066 0.00000 0.00300 0.00006 0.00306 2.88373 D51 2.29513 0.00001 0.00344 0.00059 0.00403 2.29915 D52 -0.83189 0.00001 0.00405 0.00033 0.00439 -0.82750 D53 0.06694 -0.00002 -0.00427 -0.00070 -0.00496 0.06198 D54 3.06566 -0.00003 -0.00359 -0.00091 -0.00451 3.06115 D55 -2.48844 -0.00001 -0.00370 -0.00028 -0.00398 -2.49242 D56 0.51028 -0.00001 -0.00303 -0.00050 -0.00353 0.50675 D57 1.23227 -0.00002 -0.00463 -0.00062 -0.00525 1.22701 D58 -2.05220 -0.00003 -0.00396 -0.00084 -0.00480 -2.05700 D59 -0.20367 -0.00002 -0.00056 -0.00068 -0.00123 -0.20491 D60 -2.55892 -0.00000 -0.00073 -0.00033 -0.00106 -2.55998 D61 2.31425 -0.00000 0.00075 -0.00045 0.00030 2.31455 D62 -0.04100 0.00001 0.00058 -0.00010 0.00048 -0.04052 D63 3.13585 0.00000 -0.00064 0.00035 -0.00028 3.13557 D64 -0.19990 -0.00000 -0.00059 -0.00049 -0.00108 -0.20098 D65 -0.02047 0.00000 -0.00125 0.00061 -0.00064 -0.02111 D66 2.92696 -0.00000 -0.00121 -0.00024 -0.00145 2.92552 D67 -2.84102 0.00002 -0.00034 -0.00014 -0.00048 -2.84150 D68 0.48647 0.00001 -0.00130 0.00074 -0.00055 0.48591 D69 0.49067 0.00002 -0.00044 0.00073 0.00029 0.49096 D70 -2.46503 0.00001 -0.00139 0.00161 0.00022 -2.46481 D71 -0.26089 -0.00006 -0.00039 -0.00097 -0.00136 -0.26225 D72 2.68159 -0.00005 0.00059 -0.00191 -0.00132 2.68026 D73 2.74367 0.00003 0.00285 0.00062 0.00347 2.74714 D74 -0.24994 0.00004 0.00219 0.00085 0.00303 -0.24691 D75 -0.10697 0.00000 0.00268 -0.00005 0.00263 -0.10435 D76 3.00869 -0.00000 0.00218 -0.00013 0.00205 3.01074 D77 1.22780 0.00002 0.00247 0.00031 0.00278 1.23058 D78 -1.93972 0.00001 0.00198 0.00022 0.00220 -1.93752 D79 -2.70261 0.00001 0.00258 -0.00005 0.00253 -2.70007 D80 0.41306 0.00000 0.00209 -0.00014 0.00196 0.41501 D81 0.00627 0.00002 -0.00040 0.00057 0.00017 0.00644 D82 -3.13630 0.00002 -0.00003 0.00029 0.00026 -3.13604 D83 -3.13988 0.00000 -0.00029 0.00013 -0.00015 -3.14004 D84 0.00073 -0.00000 0.00009 -0.00015 -0.00006 0.00067 D85 -3.11130 -0.00002 -0.00202 -0.00086 -0.00287 -3.11417 D86 0.03038 -0.00002 -0.00205 -0.00089 -0.00294 0.02744 D87 0.03131 -0.00001 -0.00241 -0.00056 -0.00297 0.02834 D88 -3.11020 -0.00001 -0.00243 -0.00060 -0.00303 -3.11323 D89 -3.13999 -0.00000 -0.00017 -0.00003 -0.00021 -3.14019 D90 0.00363 -0.00000 -0.00033 -0.00007 -0.00040 0.00324 D91 0.00152 -0.00000 -0.00014 0.00000 -0.00014 0.00138 D92 -3.13804 -0.00000 -0.00030 -0.00004 -0.00033 -3.13838 D93 3.14055 0.00000 0.00017 0.00002 0.00018 3.14074 D94 -0.00082 0.00000 0.00012 0.00001 0.00014 -0.00068 D95 -0.00096 0.00000 0.00014 -0.00002 0.00012 -0.00084 D96 3.14085 0.00000 0.00010 -0.00002 0.00008 3.14093 D97 -0.00103 0.00000 0.00005 0.00003 0.00008 -0.00094 D98 -3.14149 -0.00000 -0.00003 -0.00002 -0.00005 -3.14154 D99 3.13857 0.00000 0.00020 0.00007 0.00027 3.13884 D100 -0.00190 0.00000 0.00013 0.00001 0.00014 -0.00176 D101 -0.00005 -0.00000 0.00005 -0.00005 0.00000 -0.00005 D102 -3.14094 -0.00000 0.00008 -0.00013 -0.00004 -3.14098 D103 3.14042 0.00000 0.00013 0.00001 0.00013 3.14055 D104 -0.00047 0.00000 0.00016 -0.00007 0.00009 -0.00038 D105 0.00061 0.00000 -0.00005 0.00003 -0.00002 0.00058 D106 -3.14144 0.00000 -0.00006 0.00003 -0.00003 -3.14147 D107 3.14150 0.00000 -0.00009 0.00011 0.00002 3.14152 D108 -0.00055 0.00000 -0.00009 0.00011 0.00002 -0.00053 D109 -0.00009 -0.00000 -0.00004 0.00000 -0.00004 -0.00013 D110 3.14128 0.00000 0.00000 0.00000 0.00001 3.14128 D111 -3.14123 -0.00000 -0.00004 0.00000 -0.00004 -3.14127 D112 0.00014 0.00000 0.00000 0.00000 0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.000698 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.012938 0.000006 NO RMS Displacement 0.003216 0.000004 NO Predicted change in Energy=-1.940785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704528 5.287250 7.303275 2 9 0 -1.134248 7.897204 3.775115 3 9 0 3.824260 9.713912 3.918579 4 8 0 3.135624 5.680816 4.876922 5 1 0 3.378464 5.429607 3.959583 6 7 0 5.348757 7.383042 0.975718 7 7 0 4.509853 5.990850 2.528763 8 7 0 5.005243 7.107220 3.115539 9 7 0 2.011107 7.549109 8.468898 10 7 0 -0.427578 9.363635 15.447251 11 6 0 4.736831 6.206915 1.247271 12 6 0 5.495484 7.922865 2.171833 13 6 0 4.929685 7.265827 4.558484 14 6 0 3.523136 6.992997 5.054687 15 6 0 2.378106 8.047067 4.911368 16 6 0 1.038234 7.527059 4.553894 17 6 0 0.082445 8.360164 4.108576 18 6 0 0.278076 9.791453 4.214399 19 6 0 1.554663 10.218592 4.192622 20 6 0 2.588437 9.399796 4.373784 21 6 0 3.027633 7.622065 6.286454 22 6 0 2.276255 6.934010 7.355988 23 6 0 1.066495 5.490110 8.882593 24 6 0 1.322606 6.746352 9.351546 25 6 0 0.939678 7.292897 10.666479 26 6 0 0.268275 6.513456 11.614979 27 6 0 -0.085790 7.040968 12.843713 28 6 0 0.230118 8.369067 13.146688 29 6 0 0.901440 9.157368 12.208419 30 6 0 1.250473 8.619535 10.981596 31 6 0 -0.134273 8.919961 14.419477 32 1 0 4.450237 5.491479 0.489934 33 1 0 5.937508 8.882017 2.397158 34 1 0 0.832675 6.471631 4.668257 35 1 0 -0.577070 10.410587 4.479169 36 1 0 3.632472 8.426996 6.690093 37 1 0 0.548415 4.678320 9.370403 38 1 0 0.017733 5.481557 11.398223 39 1 0 -0.605626 6.429253 13.571822 40 1 0 1.146222 10.186727 12.443711 41 1 0 1.770436 9.223694 10.249112 42 1 0 5.266925 8.267055 4.807251 43 1 0 5.591055 6.535513 5.031374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226703 0.000000 3 F 5.961943 5.282785 0.000000 4 O 2.844313 4.935399 4.202202 0.000000 5 H 3.742005 5.146613 4.307631 0.981625 0.000000 6 N 7.596757 7.080278 4.051849 4.797387 4.074482 7 N 5.582192 6.086334 4.032719 2.738335 1.908476 8 N 5.634193 6.225147 2.972278 2.938124 2.484593 9 N 2.562943 5.660921 5.355305 4.202064 5.166805 10 N 9.353456 11.785099 12.292725 11.746975 12.725135 11 C 6.834897 6.611856 4.501966 4.001875 3.131453 12 C 6.902862 6.820888 3.008648 4.232402 3.727486 13 C 4.674428 6.146835 2.761261 2.415019 2.477230 14 C 3.357537 4.913870 2.963915 1.379705 1.914254 15 C 3.713694 3.694612 2.419786 2.484787 2.959342 16 C 3.608294 2.337345 3.598318 2.812828 3.198309 17 C 4.720176 1.343827 3.983706 4.134146 4.412947 18 C 5.644800 2.403292 3.559346 5.049936 5.357521 19 C 5.832389 3.576786 2.341126 4.853773 5.129808 20 C 5.126036 4.058888 1.353934 3.792542 4.069165 21 C 2.869825 4.868653 3.258415 2.401435 3.216253 22 C 1.743981 5.038048 4.684010 2.907710 3.874746 23 C 1.715368 6.060009 7.077232 4.512546 5.439200 24 C 2.543671 6.201385 6.676961 4.944154 5.918922 25 C 3.989832 7.221998 7.727631 6.398434 7.375770 26 C 4.707144 8.083643 9.062147 7.369966 8.333852 27 C 6.080890 9.169071 10.104016 8.700418 9.670848 28 C 6.768823 9.482117 9.994221 9.168298 10.146695 29 C 6.299461 8.766565 8.807613 8.415987 9.384836 30 C 4.984008 7.625091 7.596594 7.032560 8.000791 31 C 8.198666 10.740039 11.250298 10.594558 11.572869 32 H 7.348621 6.911323 5.475070 4.583636 3.631940 33 H 7.410158 7.271751 2.733604 4.924172 4.572637 34 H 3.017649 2.588194 4.474817 2.443870 2.840611 35 H 6.279319 2.668939 4.491249 6.026030 6.381722 36 H 3.735099 5.612432 3.061735 3.328055 4.062579 37 H 2.445488 6.670818 8.112381 5.281100 6.152283 38 H 4.433016 8.079244 9.399337 7.231066 8.162755 39 H 6.777586 9.920171 11.117463 9.495178 10.453106 40 H 7.123249 9.251326 8.948369 9.028690 9.979655 41 H 4.917103 7.218684 6.673391 6.578461 7.519244 42 H 5.272574 6.494390 2.228097 3.352003 3.512254 43 H 4.671700 6.975822 3.802906 2.604516 2.695797 6 7 8 9 10 6 N 0.000000 7 N 2.248089 0.000000 8 N 2.184700 1.354991 0.000000 9 N 8.204585 6.630015 6.149680 0.000000 10 N 15.707134 14.235211 13.663018 7.611643 0.000000 11 C 1.353318 1.319251 2.091176 7.834727 15.436173 12 C 1.320466 2.198079 1.340222 7.206497 14.608053 13 C 3.609096 2.433433 1.453601 4.887707 12.315288 14 C 4.485868 2.891055 2.443354 3.775225 11.368090 15 C 4.975443 3.801208 3.318156 3.610910 10.982261 16 C 5.603988 4.302700 4.240552 4.034132 11.143916 17 C 6.205127 5.264162 5.175898 4.836316 11.394412 18 C 6.480841 5.932444 5.546053 5.111972 11.263123 19 C 5.725728 5.419906 4.769407 5.061720 11.459795 20 C 4.820115 4.326298 3.560903 4.530818 11.476904 21 C 5.800747 4.356384 3.772361 2.408673 9.944433 22 C 7.095755 5.401908 5.045669 1.298930 8.870306 23 C 9.189104 7.244213 7.168521 2.302806 7.767315 24 C 9.315029 7.568335 7.251194 1.377506 6.860826 25 C 10.647016 8.981308 8.577877 2.458245 5.386384 26 C 11.822070 10.041087 9.748430 3.742709 4.826390 27 C 13.057588 11.341114 10.979998 4.877929 3.505711 28 C 13.240288 11.692407 11.181146 5.072078 2.591200 29 C 12.210668 10.804778 10.184535 4.219227 3.506975 30 C 10.883126 9.433129 8.846482 2.835142 4.828211 31 C 14.600014 13.097202 12.549091 6.472349 1.157235 32 H 2.149729 2.099940 3.132483 8.593431 16.202098 33 H 2.148033 3.227130 2.129576 7.352502 14.527601 34 H 5.904278 4.281381 4.497246 4.122442 11.231146 35 H 7.520347 7.015336 6.628268 5.550193 11.018950 36 H 6.057190 4.901150 4.050153 2.561963 9.697893 37 H 10.041391 8.013973 8.055196 3.345685 7.735168 38 H 11.860188 9.955192 9.804126 4.102348 5.627029 39 H 13.965179 12.178238 11.885931 5.843048 3.487052 40 H 12.531433 11.279433 10.554155 4.848113 3.489352 41 H 10.108819 8.806786 8.113649 2.455875 5.645485 42 H 3.933042 3.308440 2.067748 4.952115 12.117733 43 H 4.150344 2.780057 2.083374 5.065567 12.357699 11 12 13 14 15 11 C 0.000000 12 C 2.091615 0.000000 13 C 3.481755 2.539277 0.000000 14 C 4.072762 3.614644 1.516256 0.000000 15 C 4.730259 4.151930 2.691731 1.562913 0.000000 16 C 5.133824 5.069314 3.900212 2.590512 1.481031 17 C 5.872551 5.765691 4.989561 3.821338 2.452053 18 C 6.444630 5.906356 5.304210 4.366675 2.817583 19 C 5.907185 4.988388 4.499272 3.875887 2.431085 20 C 4.958343 3.934569 3.173228 2.670200 1.470752 21 C 5.506121 4.807377 2.594337 1.469184 1.579043 22 C 6.625671 6.181968 3.869989 2.618048 2.688017 23 C 8.501960 8.400508 6.064266 4.790264 4.901937 24 C 8.810629 8.387215 6.021156 4.833856 4.745643 25 C 10.213677 9.659774 7.295785 6.185176 5.979896 26 C 11.293862 10.884996 8.490520 7.339040 7.193174 27 C 12.586928 12.075486 9.687650 8.584613 8.366906 28 C 12.906645 12.180748 9.851919 8.844095 8.516927 29 C 11.981742 11.106857 8.850208 7.920459 7.527301 30 C 10.617556 9.803947 7.524991 6.552776 6.200560 31 C 14.303681 13.516403 11.207989 10.236657 9.873102 32 H 1.080530 3.135756 4.464446 4.893980 5.511246 33 H 3.149609 1.079874 2.880817 4.057098 4.437086 34 H 5.197658 5.484523 4.174720 2.767621 2.220238 35 H 7.506901 6.956182 6.341936 5.368689 3.808685 36 H 5.981026 4.913210 2.752241 2.177811 2.209444 37 H 9.266320 9.317723 7.003233 5.729930 5.880410 38 H 11.217747 11.004181 8.607724 7.403563 7.364271 39 H 13.434502 13.015920 10.610362 9.481882 9.301799 40 H 12.413365 11.382119 9.220794 8.393290 7.926656 41 H 9.946537 8.989470 6.796863 5.918616 5.499566 42 H 4.147123 2.667608 1.085390 2.173763 2.899053 43 H 3.893213 3.179757 1.092883 2.118048 3.552779 16 17 18 19 20 16 C 0.000000 17 C 1.343840 0.000000 18 C 2.412588 1.448468 0.000000 19 C 2.764339 2.372392 1.346327 0.000000 20 C 2.437768 2.726016 2.348738 1.331141 0.000000 21 C 2.639792 3.736586 4.069364 3.646330 2.647929 22 C 3.120278 4.170420 4.693323 4.616931 3.882151 23 C 4.784099 5.656572 6.396499 6.677775 6.158841 24 C 4.869070 5.624156 6.062505 6.222925 5.781108 25 C 6.117863 6.699254 6.950528 7.130829 6.837795 26 C 7.174897 7.732461 8.094068 8.394891 8.133205 27 C 8.379786 8.835791 9.064360 9.361076 9.189954 28 C 8.671687 9.039323 9.044959 9.238532 9.142643 29 C 7.827412 8.180082 8.043320 8.112083 8.017870 30 C 6.523335 6.976386 6.936418 6.981380 6.786909 31 C 10.032183 10.328361 10.250520 10.446412 10.419182 32 H 5.683407 6.356219 7.054668 6.666321 5.815972 33 H 5.521802 6.122339 6.013203 4.921326 3.923190 34 H 1.081324 2.107759 3.396291 3.845415 3.426889 35 H 3.305983 2.185528 1.088441 2.159457 3.324641 36 H 3.478980 4.389919 4.386659 3.710049 2.720595 37 H 5.617295 6.438939 7.266470 7.649612 7.170790 38 H 7.215978 7.837698 8.381545 8.759128 8.444161 39 H 9.232036 9.682711 9.982319 10.343855 10.179886 40 H 8.326747 8.598979 8.284413 8.261254 8.235470 41 H 5.987504 6.426599 6.242375 6.141453 5.934612 42 H 4.300419 5.232174 5.250131 4.238768 2.940288 43 H 4.683944 5.875856 6.284612 5.528204 4.201459 21 22 23 24 25 21 C 0.000000 22 C 1.477122 0.000000 23 C 3.889889 2.424643 0.000000 24 C 3.615077 2.219666 1.365157 0.000000 25 C 4.863386 3.588118 2.539365 1.474583 0.000000 26 C 6.102151 4.727352 3.024950 2.507784 1.399272 27 C 7.282082 5.975435 4.407197 3.776984 2.419794 28 C 7.446268 6.307002 5.212526 4.269641 2.795184 29 C 6.476690 5.511762 4.953498 3.761928 2.419771 30 C 5.118359 4.127743 3.772660 2.484166 1.398521 31 C 8.822032 7.723182 6.622901 5.703596 4.229150 32 H 6.337416 7.345051 9.049112 9.480767 10.914723 33 H 5.018115 6.464479 8.791625 8.615213 9.792102 34 H 2.959713 3.085711 4.333438 4.716853 6.055129 35 H 4.902654 5.338926 6.804597 6.385565 7.092483 36 H 1.084743 2.124087 4.473991 3.904277 4.934467 37 H 4.931825 3.483021 1.079522 2.208276 2.944302 38 H 6.306461 4.852856 2.725503 2.737021 2.160182 39 H 8.227999 6.869980 5.066246 4.650738 3.402186 40 H 6.930296 6.143458 5.894585 4.629123 3.402274 41 H 4.455156 3.724067 4.037643 2.672714 2.142973 42 H 2.760159 4.149358 6.477920 6.206513 7.348782 43 H 3.054006 4.068234 6.032943 6.076841 7.345975 26 27 28 29 30 26 C 0.000000 27 C 1.383263 0.000000 28 C 2.406425 1.398370 0.000000 29 C 2.782686 2.420201 1.397298 0.000000 30 C 2.408621 2.782976 2.406550 1.384263 0.000000 31 C 3.717328 2.452754 1.433966 2.453130 3.718442 32 H 11.928951 13.251124 13.648565 12.781063 11.406059 33 H 11.077838 12.198364 12.181536 11.031710 9.784159 34 H 6.969737 8.246563 8.709026 8.004496 6.681788 35 H 8.174473 9.031128 8.941210 7.968553 6.987798 36 H 6.263702 7.322130 7.298424 6.200314 4.912025 37 H 2.912786 4.248317 5.289920 5.314211 4.315322 38 H 1.083776 2.128831 3.382300 3.866387 3.397077 39 H 2.144768 1.083775 2.154550 3.401872 3.866745 40 H 3.866588 3.402008 2.153442 1.083909 2.145866 41 H 3.386365 3.865466 3.391005 2.144396 1.082544 42 H 8.625936 9.733425 9.742999 8.638715 7.374189 43 H 8.466188 9.670300 9.897469 8.965299 7.654342 31 32 33 34 35 31 C 0.000000 32 H 15.060027 0.000000 33 H 13.468635 4.164760 0.000000 34 H 10.100278 5.613005 6.084995 0.000000 35 H 10.061201 8.086126 7.007925 4.187901 0.000000 36 H 8.612478 6.908543 4.893825 3.968644 5.151995 37 H 6.629535 9.733867 9.764196 5.040530 7.619040 38 H 4.579707 11.774462 11.297169 6.851045 8.516010 39 H 2.672886 14.056207 13.179597 9.019090 9.926136 40 H 2.673577 13.261020 11.206780 8.623105 8.151919 41 H 4.594793 10.786673 8.895752 6.292789 6.341272 42 H 11.045095 5.197117 2.576123 4.785962 6.233349 43 H 11.251732 4.797515 3.544743 4.772642 7.305265 36 37 38 39 40 36 H 0.000000 37 H 5.545092 0.000000 38 H 6.626344 2.244742 0.000000 39 H 8.325302 4.695690 2.451783 0.000000 40 H 6.510162 6.336019 4.950268 4.296535 0.000000 41 H 4.094939 4.788099 4.289058 4.949240 2.476558 42 H 2.498421 7.481023 8.874340 10.708972 8.887117 43 H 3.188276 6.906848 8.526987 10.552223 9.382465 41 42 43 41 H 0.000000 42 H 6.538688 0.000000 43 H 7.003445 1.775818 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195207 0.0637366 0.0615816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9706492119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.005406 -0.002283 0.001494 Rot= 1.000000 0.000041 0.000012 -0.000159 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1931. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2103 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1931. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2329 1461. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595210 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020680 -0.000058550 0.000030143 2 9 -0.000039324 -0.000048961 -0.000017452 3 9 -0.000002234 -0.000033222 0.000048333 4 8 0.000005064 -0.000054405 -0.000230550 5 1 -0.000035092 0.000032220 0.000144247 6 7 0.000030227 -0.000050912 -0.000052107 7 7 0.000148710 0.000057338 -0.000077168 8 7 0.000041855 0.000095564 0.000016532 9 7 -0.000015980 0.000022328 0.000013532 10 7 -0.000104916 0.000134878 0.000254388 11 6 -0.000181573 -0.000179550 -0.000068030 12 6 -0.000041465 0.000057844 0.000200934 13 6 -0.000069246 0.000019329 -0.000031695 14 6 0.000146120 0.000092688 0.000020014 15 6 -0.000116232 -0.000054244 0.000155586 16 6 0.000021625 0.000073175 -0.000001065 17 6 0.000056615 -0.000007359 -0.000034973 18 6 -0.000005083 0.000048561 0.000074590 19 6 0.000033011 -0.000080890 -0.000077676 20 6 0.000015963 0.000076154 -0.000059279 21 6 -0.000032415 0.000000797 -0.000074991 22 6 0.000022382 -0.000008333 0.000011158 23 6 0.000012566 0.000036889 -0.000019446 24 6 -0.000007050 -0.000012845 0.000017841 25 6 0.000018437 0.000035426 -0.000003814 26 6 0.000011906 -0.000017491 -0.000059667 27 6 -0.000030943 0.000035049 0.000089241 28 6 -0.000031264 -0.000015253 -0.000016724 29 6 -0.000004348 0.000074699 0.000052817 30 6 -0.000001245 -0.000090965 -0.000034099 31 6 0.000134608 -0.000161255 -0.000262743 32 1 0.000003604 -0.000013387 -0.000016270 33 1 0.000009045 -0.000001036 0.000033945 34 1 -0.000007244 -0.000007861 -0.000000956 35 1 0.000022626 0.000001622 0.000011762 36 1 0.000001636 0.000014853 -0.000012500 37 1 0.000005723 -0.000001254 -0.000015447 38 1 -0.000004116 0.000015317 0.000005816 39 1 0.000006032 0.000006985 -0.000014102 40 1 -0.000003883 -0.000021792 -0.000007281 41 1 0.000001481 0.000005343 -0.000002162 42 1 0.000007794 -0.000003562 0.000019246 43 1 -0.000002698 -0.000013933 -0.000009929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262743 RMS 0.000070008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304248 RMS 0.000038519 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -2.21D-06 DEPred=-1.94D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 4.2151D-01 6.1395D-02 Trust test= 1.14D+00 RLast= 2.05D-02 DXMaxT set to 2.51D-01 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00245 0.00763 0.01064 0.01102 0.01166 Eigenvalues --- 0.01446 0.01562 0.01622 0.01674 0.01747 Eigenvalues --- 0.01797 0.01803 0.01865 0.02000 0.02059 Eigenvalues --- 0.02113 0.02123 0.02143 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02308 0.02398 0.02427 0.02480 0.02520 Eigenvalues --- 0.02544 0.02590 0.02636 0.02882 0.02961 Eigenvalues --- 0.03768 0.04649 0.05491 0.05745 0.06537 Eigenvalues --- 0.08429 0.09193 0.09262 0.11157 0.12829 Eigenvalues --- 0.13147 0.15770 0.15841 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16022 0.16065 Eigenvalues --- 0.16736 0.17747 0.17834 0.20370 0.21026 Eigenvalues --- 0.22031 0.22726 0.22988 0.23083 0.23343 Eigenvalues --- 0.23915 0.24138 0.24393 0.24546 0.24653 Eigenvalues --- 0.24937 0.24991 0.25001 0.25900 0.26869 Eigenvalues --- 0.29289 0.30226 0.30475 0.30967 0.32045 Eigenvalues --- 0.33228 0.33528 0.34333 0.34540 0.34996 Eigenvalues --- 0.35234 0.35248 0.35354 0.35374 0.35452 Eigenvalues --- 0.35474 0.35520 0.35638 0.35745 0.35809 Eigenvalues --- 0.35944 0.36023 0.36189 0.40345 0.41235 Eigenvalues --- 0.42134 0.42745 0.43218 0.46013 0.46291 Eigenvalues --- 0.47030 0.47970 0.48000 0.48785 0.49533 Eigenvalues --- 0.50173 0.51235 0.51987 0.52634 0.54546 Eigenvalues --- 0.55057 0.55987 0.57020 0.58881 0.61542 Eigenvalues --- 0.64920 0.67833 1.34971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.24428451D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05305 0.58089 -0.30906 -0.23127 -0.23257 RFO-DIIS coefs: 0.05119 0.03219 0.05559 Iteration 1 RMS(Cart)= 0.00165386 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29565 0.00004 0.00003 0.00013 0.00016 3.29581 R2 3.24158 -0.00002 0.00010 -0.00011 -0.00001 3.24156 R3 2.53947 0.00006 -0.00058 0.00035 -0.00023 2.53923 R4 2.55857 -0.00003 0.00067 -0.00035 0.00032 2.55888 R5 1.85500 -0.00015 0.00035 -0.00041 -0.00006 1.85494 R6 2.60726 0.00004 -0.00006 0.00015 0.00008 2.60735 R7 2.55740 0.00008 -0.00015 0.00022 0.00007 2.55747 R8 2.49532 0.00019 -0.00043 0.00035 -0.00008 2.49524 R9 2.56056 0.00006 0.00036 -0.00023 0.00013 2.56069 R10 2.49302 -0.00004 -0.00002 -0.00004 -0.00006 2.49297 R11 2.53265 -0.00013 0.00041 -0.00032 0.00009 2.53274 R12 2.74691 -0.00003 -0.00005 -0.00003 -0.00009 2.74682 R13 2.45462 0.00003 -0.00021 0.00015 -0.00005 2.45457 R14 2.60311 -0.00000 0.00020 -0.00013 0.00007 2.60318 R15 2.18686 0.00030 -0.00028 0.00049 0.00020 2.18706 R16 2.04190 0.00002 0.00001 -0.00001 -0.00000 2.04190 R17 2.04067 0.00001 0.00001 -0.00002 -0.00001 2.04066 R18 2.86531 -0.00006 0.00041 -0.00027 0.00013 2.86544 R19 2.05109 0.00000 -0.00000 -0.00003 -0.00004 2.05105 R20 2.06525 0.00000 -0.00005 -0.00001 -0.00006 2.06519 R21 2.95348 -0.00003 -0.00007 0.00031 0.00024 2.95372 R22 2.77636 0.00002 -0.00018 0.00008 -0.00010 2.77626 R23 2.79874 -0.00005 -0.00016 -0.00012 -0.00028 2.79846 R24 2.77932 -0.00000 -0.00003 -0.00001 -0.00004 2.77927 R25 2.98396 -0.00003 0.00004 -0.00016 -0.00013 2.98383 R26 2.53949 -0.00003 0.00025 -0.00015 0.00010 2.53959 R27 2.04341 0.00001 0.00000 0.00000 0.00000 2.04341 R28 2.73721 0.00004 -0.00013 0.00005 -0.00008 2.73713 R29 2.54419 -0.00000 0.00001 0.00009 0.00011 2.54430 R30 2.05686 -0.00001 0.00011 -0.00009 0.00002 2.05688 R31 2.51549 -0.00006 -0.00023 0.00011 -0.00012 2.51537 R32 2.79136 0.00004 -0.00001 0.00009 0.00008 2.79144 R33 2.04987 0.00001 -0.00001 0.00000 -0.00001 2.04986 R34 2.57977 -0.00001 -0.00003 0.00003 -0.00000 2.57977 R35 2.04000 -0.00001 0.00006 -0.00008 -0.00003 2.03997 R36 2.78656 0.00000 -0.00007 0.00007 0.00001 2.78656 R37 2.64424 0.00000 -0.00003 0.00005 0.00002 2.64426 R38 2.64282 -0.00005 0.00025 -0.00017 0.00008 2.64290 R39 2.61399 0.00006 -0.00021 0.00021 -0.00000 2.61398 R40 2.04804 -0.00001 0.00007 -0.00011 -0.00004 2.04800 R41 2.64254 -0.00003 0.00011 -0.00010 0.00001 2.64255 R42 2.04804 -0.00002 0.00007 -0.00009 -0.00001 2.04802 R43 2.64051 0.00000 0.00002 0.00000 0.00002 2.64054 R44 2.70980 -0.00003 0.00006 -0.00010 -0.00004 2.70976 R45 2.61588 0.00005 -0.00025 0.00019 -0.00005 2.61582 R46 2.04829 -0.00002 0.00011 -0.00012 -0.00000 2.04829 R47 2.04571 0.00001 -0.00004 0.00001 -0.00003 2.04569 A1 1.55324 -0.00001 0.00022 -0.00025 -0.00002 1.55321 A2 1.86953 0.00001 -0.00048 0.00055 0.00007 1.86960 A3 1.79648 0.00006 0.00053 -0.00036 0.00017 1.79665 A4 1.79550 0.00013 0.00026 -0.00009 0.00017 1.79567 A5 1.90733 -0.00001 -0.00031 0.00019 -0.00012 1.90721 A6 2.09528 -0.00001 -0.00018 -0.00004 -0.00022 2.09506 A7 2.28047 0.00002 0.00050 -0.00015 0.00035 2.28082 A8 1.95526 0.00000 0.00010 -0.00009 0.00001 1.95526 A9 1.99879 -0.00015 -0.00036 0.00016 -0.00020 1.99859 A10 2.15882 0.00007 0.00022 -0.00010 0.00013 2.15894 A11 2.12558 0.00008 0.00014 -0.00007 0.00007 2.12565 A12 1.92665 -0.00004 -0.00013 0.00009 -0.00003 1.92661 A13 2.21130 0.00005 0.00015 0.00006 0.00021 2.21151 A14 2.14523 -0.00001 -0.00002 -0.00015 -0.00017 2.14505 A15 1.93204 -0.00004 0.00007 -0.00017 -0.00011 1.93194 A16 1.88811 0.00004 0.00009 0.00015 0.00024 1.88835 A17 1.90197 -0.00001 0.00006 -0.00014 -0.00008 1.90189 A18 1.95973 -0.00001 0.00013 0.00004 0.00017 1.95991 A19 1.87500 0.00003 -0.00048 0.00019 -0.00029 1.87471 A20 1.90628 -0.00001 0.00013 -0.00007 0.00006 1.90634 A21 1.97090 -0.00001 -0.00030 -0.00001 -0.00031 1.97059 A22 2.00847 -0.00001 0.00012 -0.00026 -0.00014 2.00833 A23 2.00481 0.00003 -0.00030 0.00048 0.00018 2.00499 A24 2.12734 0.00000 0.00010 0.00002 0.00013 2.12747 A25 2.10620 0.00001 0.00050 -0.00010 0.00040 2.10660 A26 2.03547 0.00005 -0.00035 0.00004 -0.00031 2.03516 A27 2.15203 -0.00008 -0.00025 -0.00018 -0.00043 2.15160 A28 1.94345 0.00001 0.00035 -0.00015 0.00021 1.94366 A29 2.08039 0.00003 -0.00005 0.00026 0.00021 2.08061 A30 2.10253 -0.00003 0.00009 0.00013 0.00022 2.10275 A31 2.10106 0.00001 0.00014 0.00003 0.00017 2.10123 A32 2.08192 -0.00000 -0.00002 -0.00001 -0.00003 2.08189 A33 2.10011 -0.00001 -0.00013 -0.00001 -0.00014 2.09997 A34 2.10901 -0.00003 0.00037 -0.00030 0.00006 2.10907 A35 2.07240 0.00005 -0.00001 0.00017 0.00016 2.07257 A36 2.08555 -0.00002 -0.00034 0.00004 -0.00029 2.08526 A37 2.02682 -0.00002 0.00033 -0.00014 0.00019 2.02701 A38 2.06433 0.00002 -0.00031 0.00020 -0.00012 2.06421 A39 2.17539 -0.00000 0.00003 -0.00007 -0.00004 2.17535 A40 2.14008 0.00001 -0.00004 -0.00017 -0.00021 2.13987 A41 2.05648 -0.00005 -0.00033 0.00003 -0.00030 2.05618 A42 2.11811 0.00006 0.00013 -0.00010 0.00003 2.11814 A43 2.09952 -0.00001 0.00021 0.00009 0.00031 2.09983 A44 2.18851 0.00006 -0.00028 0.00037 0.00009 2.18860 A45 2.02823 -0.00005 0.00000 -0.00011 -0.00010 2.02812 A46 2.14918 0.00002 -0.00013 0.00006 -0.00007 2.14911 A47 1.93230 -0.00001 0.00023 -0.00032 -0.00010 1.93220 A48 1.93891 -0.00001 0.00015 -0.00012 0.00003 1.93894 A49 1.98900 -0.00001 -0.00017 0.00016 -0.00001 1.98899 A50 2.19532 0.00005 -0.00025 0.00020 -0.00005 2.19528 A51 2.09859 -0.00004 0.00041 -0.00035 0.00006 2.09865 A52 1.93405 0.00003 -0.00027 0.00030 0.00003 1.93408 A53 2.10089 -0.00003 0.00054 -0.00043 0.00011 2.10100 A54 2.24824 -0.00000 -0.00028 0.00013 -0.00015 2.24810 A55 1.99317 -0.00001 0.00012 -0.00012 -0.00001 1.99316 A56 2.07737 -0.00001 0.00001 -0.00003 -0.00002 2.07735 A57 2.21265 0.00002 -0.00013 0.00015 0.00002 2.21267 A58 2.12070 0.00002 -0.00009 0.00011 0.00001 2.12071 A59 2.08841 -0.00001 0.00000 -0.00002 -0.00002 2.08839 A60 2.07407 -0.00001 0.00009 -0.00008 0.00001 2.07408 A61 2.10891 0.00001 -0.00005 0.00005 -0.00000 2.10891 A62 2.10101 0.00000 -0.00003 0.00006 0.00002 2.10104 A63 2.07326 -0.00001 0.00008 -0.00011 -0.00002 2.07324 A64 2.09073 -0.00001 0.00006 -0.00009 -0.00002 2.09071 A65 2.09937 0.00000 0.00002 -0.00002 0.00000 2.09937 A66 2.09308 0.00001 -0.00008 0.00011 0.00002 2.09311 A67 2.09308 0.00001 -0.00008 0.00012 0.00004 2.09313 A68 2.09413 -0.00001 -0.00002 -0.00003 -0.00005 2.09409 A69 2.09597 -0.00000 0.00009 -0.00009 0.00000 2.09597 A70 2.09100 -0.00002 0.00013 -0.00015 -0.00002 2.09098 A71 2.09267 0.00001 -0.00014 0.00014 0.00001 2.09267 A72 2.09951 0.00000 0.00000 0.00001 0.00001 2.09953 A73 2.10857 0.00002 -0.00015 0.00015 -0.00000 2.10857 A74 2.07566 -0.00001 -0.00005 0.00002 -0.00004 2.07562 A75 2.09896 -0.00001 0.00021 -0.00017 0.00004 2.09899 A76 3.14104 0.00002 0.00022 -0.00002 0.00020 3.14124 A77 3.14285 -0.00006 -0.00021 -0.00169 -0.00190 3.14095 D1 0.01002 0.00001 -0.00016 0.00007 -0.00009 0.00993 D2 3.12655 0.00001 -0.00053 0.00051 -0.00002 3.12653 D3 -0.00888 -0.00001 0.00017 -0.00007 0.00010 -0.00878 D4 3.13712 -0.00000 0.00019 -0.00006 0.00013 3.13725 D5 -0.81473 0.00002 -0.00060 0.00106 0.00046 -0.81427 D6 1.73723 -0.00000 -0.00067 0.00070 0.00003 1.73725 D7 2.95936 -0.00001 -0.00066 0.00060 -0.00006 2.95930 D8 -0.00782 -0.00003 -0.00046 -0.00026 -0.00072 -0.00854 D9 3.13360 0.00001 0.00007 0.00009 0.00017 3.13377 D10 0.00770 0.00001 0.00027 -0.00005 0.00022 0.00792 D11 -3.12961 0.00001 0.00071 -0.00037 0.00034 -3.12926 D12 0.00048 -0.00003 -0.00026 -0.00044 -0.00070 -0.00023 D13 3.12868 -0.00002 0.00080 -0.00084 -0.00004 3.12864 D14 0.00465 0.00004 0.00045 0.00044 0.00089 0.00554 D15 -3.13677 -0.00000 -0.00007 0.00010 0.00002 -3.13675 D16 -0.00544 0.00001 -0.00001 0.00032 0.00031 -0.00513 D17 3.13206 0.00001 -0.00043 0.00062 0.00020 3.13226 D18 -3.13175 0.00000 -0.00121 0.00077 -0.00044 -3.13219 D19 0.00575 0.00001 -0.00163 0.00108 -0.00055 0.00519 D20 -0.86911 -0.00003 -0.00237 0.00022 -0.00215 -0.87127 D21 -3.02318 -0.00002 -0.00265 0.00019 -0.00246 -3.02564 D22 1.18929 -0.00002 -0.00289 0.00027 -0.00262 1.18667 D23 2.25582 -0.00002 -0.00106 -0.00028 -0.00134 2.25449 D24 0.10176 -0.00001 -0.00133 -0.00031 -0.00165 0.10011 D25 -1.96896 -0.00002 -0.00157 -0.00023 -0.00180 -1.97077 D26 -0.00821 -0.00000 0.00010 -0.00005 0.00005 -0.00816 D27 -3.12627 -0.00001 0.00046 -0.00047 -0.00001 -3.12628 D28 0.00112 -0.00000 0.00004 -0.00000 0.00003 0.00115 D29 -3.13966 0.00000 -0.00017 0.00011 -0.00005 -3.13971 D30 1.14644 -0.00004 0.00083 -0.00058 0.00024 1.14668 D31 -1.36017 -0.00001 0.00092 -0.00009 0.00082 -1.35935 D32 -2.66851 -0.00000 0.00054 0.00014 0.00069 -2.66782 D33 -3.02458 -0.00003 0.00109 -0.00049 0.00060 -3.02399 D34 0.75199 0.00000 0.00117 -0.00000 0.00117 0.75317 D35 -0.55635 0.00001 0.00080 0.00024 0.00104 -0.55531 D36 -0.92836 -0.00002 0.00101 -0.00043 0.00058 -0.92778 D37 2.84822 0.00001 0.00110 0.00006 0.00116 2.84937 D38 1.53988 0.00002 0.00073 0.00030 0.00102 1.54090 D39 -0.03989 0.00001 -0.00049 0.00031 -0.00018 -0.04006 D40 -2.56618 0.00004 -0.00017 0.00088 0.00072 -2.56546 D41 2.45423 -0.00002 -0.00072 -0.00010 -0.00082 2.45341 D42 -0.07206 0.00001 -0.00039 0.00047 0.00008 -0.07199 D43 0.09711 0.00002 -0.00037 0.00060 0.00023 0.09734 D44 2.66840 0.00002 -0.00056 0.00083 0.00028 2.66868 D45 -2.35899 -0.00000 -0.00009 0.00004 -0.00005 -2.35904 D46 0.21230 -0.00000 -0.00028 0.00027 -0.00000 0.21230 D47 -2.86992 0.00005 0.00178 0.00033 0.00210 -2.86782 D48 0.28661 0.00004 0.00211 -0.00007 0.00204 0.28865 D49 -0.27280 -0.00001 0.00132 -0.00021 0.00112 -0.27169 D50 2.88373 -0.00002 0.00165 -0.00060 0.00106 2.88478 D51 2.29915 -0.00000 0.00200 0.00023 0.00223 2.30138 D52 -0.82750 -0.00001 0.00233 -0.00017 0.00217 -0.82534 D53 0.06198 -0.00001 -0.00261 -0.00031 -0.00292 0.05905 D54 3.06115 -0.00001 -0.00244 -0.00013 -0.00258 3.05857 D55 -2.49242 0.00000 -0.00210 0.00018 -0.00192 -2.49435 D56 0.50675 0.00001 -0.00194 0.00036 -0.00157 0.50517 D57 1.22701 -0.00003 -0.00274 -0.00031 -0.00305 1.22397 D58 -2.05700 -0.00002 -0.00257 -0.00012 -0.00270 -2.05970 D59 -0.20491 -0.00001 -0.00014 -0.00061 -0.00074 -0.20565 D60 -2.55998 0.00000 -0.00054 -0.00005 -0.00059 -2.56057 D61 2.31455 0.00001 0.00068 -0.00022 0.00047 2.31501 D62 -0.04052 0.00003 0.00028 0.00034 0.00062 -0.03990 D63 3.13557 -0.00000 -0.00056 0.00030 -0.00026 3.13532 D64 -0.20098 -0.00000 -0.00044 -0.00020 -0.00063 -0.20161 D65 -0.02111 0.00000 -0.00090 0.00070 -0.00020 -0.02131 D66 2.92552 0.00001 -0.00077 0.00020 -0.00057 2.92495 D67 -2.84150 0.00002 0.00025 -0.00004 0.00021 -2.84129 D68 0.48591 0.00000 -0.00003 0.00006 0.00003 0.48595 D69 0.49096 0.00002 0.00009 0.00050 0.00059 0.49155 D70 -2.46481 0.00001 -0.00020 0.00060 0.00041 -2.46440 D71 -0.26225 -0.00004 -0.00082 -0.00035 -0.00117 -0.26342 D72 2.68026 -0.00002 -0.00056 -0.00043 -0.00099 2.67928 D73 2.74714 0.00002 0.00189 0.00014 0.00203 2.74918 D74 -0.24691 0.00002 0.00176 -0.00006 0.00170 -0.24521 D75 -0.10435 -0.00001 0.00117 -0.00018 0.00100 -0.10335 D76 3.01074 -0.00001 0.00077 0.00029 0.00106 3.01180 D77 1.23058 0.00002 0.00096 0.00024 0.00119 1.23177 D78 -1.93752 0.00002 0.00055 0.00071 0.00126 -1.93626 D79 -2.70007 0.00000 0.00139 -0.00040 0.00099 -2.69908 D80 0.41501 0.00000 0.00098 0.00007 0.00106 0.41607 D81 0.00644 0.00001 -0.00016 0.00006 -0.00010 0.00634 D82 -3.13604 0.00000 0.00007 -0.00007 -0.00001 -3.13604 D83 -3.14004 -0.00000 -0.00017 0.00005 -0.00012 -3.14016 D84 0.00067 -0.00000 0.00005 -0.00008 -0.00003 0.00064 D85 -3.11417 -0.00001 -0.00119 -0.00056 -0.00175 -3.11593 D86 0.02744 -0.00001 -0.00122 -0.00053 -0.00176 0.02568 D87 0.02834 -0.00001 -0.00142 -0.00043 -0.00185 0.02649 D88 -3.11323 -0.00001 -0.00145 -0.00040 -0.00185 -3.11509 D89 -3.14019 -0.00000 -0.00011 0.00002 -0.00009 -3.14028 D90 0.00324 -0.00000 -0.00021 0.00001 -0.00020 0.00303 D91 0.00138 -0.00000 -0.00008 -0.00001 -0.00009 0.00129 D92 -3.13838 -0.00000 -0.00018 -0.00002 -0.00020 -3.13858 D93 3.14074 -0.00000 0.00011 -0.00004 0.00007 3.14081 D94 -0.00068 0.00000 0.00007 0.00000 0.00007 -0.00061 D95 -0.00084 0.00000 0.00008 -0.00001 0.00007 -0.00077 D96 3.14093 0.00000 0.00004 0.00003 0.00007 3.14100 D97 -0.00094 -0.00000 0.00002 0.00000 0.00002 -0.00092 D98 -3.14154 0.00000 -0.00003 0.00002 -0.00001 -3.14155 D99 3.13884 0.00000 0.00012 0.00001 0.00014 3.13898 D100 -0.00176 0.00000 0.00007 0.00003 0.00010 -0.00166 D101 -0.00005 0.00000 0.00003 0.00003 0.00006 0.00001 D102 -3.14098 0.00000 0.00006 0.00000 0.00006 -3.14092 D103 3.14055 0.00000 0.00008 0.00001 0.00009 3.14064 D104 -0.00038 0.00000 0.00011 -0.00001 0.00010 -0.00028 D105 0.00058 -0.00000 -0.00002 -0.00005 -0.00007 0.00051 D106 -3.14147 -0.00000 -0.00003 -0.00001 -0.00003 -3.14150 D107 3.14152 -0.00000 -0.00006 -0.00003 -0.00008 3.14144 D108 -0.00053 -0.00000 -0.00006 0.00002 -0.00004 -0.00058 D109 -0.00013 0.00000 -0.00003 0.00004 0.00001 -0.00012 D110 3.14128 0.00000 0.00001 -0.00000 0.00001 3.14130 D111 -3.14127 -0.00000 -0.00003 -0.00000 -0.00003 -3.14129 D112 0.00015 -0.00000 0.00002 -0.00005 -0.00003 0.00012 Item Value Threshold Converged? Maximum Force 0.000304 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.007079 0.000006 NO RMS Displacement 0.001654 0.000004 NO Predicted change in Energy=-9.237865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.706613 5.286412 7.304485 2 9 0 -1.132953 7.896331 3.773795 3 9 0 3.826051 9.713994 3.921872 4 8 0 3.135799 5.680902 4.876764 5 1 0 3.378390 5.430031 3.959300 6 7 0 5.345568 7.384410 0.974889 7 7 0 4.509946 5.990864 2.528291 8 7 0 5.004223 7.107873 3.114945 9 7 0 2.011543 7.548912 8.469403 10 7 0 -0.430402 9.364799 15.446288 11 6 0 4.734920 6.207612 1.246593 12 6 0 5.492744 7.924236 2.170901 13 6 0 4.929957 7.265513 4.558017 14 6 0 3.523580 6.992975 5.055083 15 6 0 2.378458 8.047228 4.912466 16 6 0 1.038852 7.527070 4.554827 17 6 0 0.083369 8.359622 4.107662 18 6 0 0.279045 9.790938 4.212452 19 6 0 1.555645 10.218232 4.190959 20 6 0 2.589155 9.399749 4.374567 21 6 0 3.028492 7.621773 6.287094 22 6 0 2.277335 6.933626 7.356782 23 6 0 1.068229 5.489399 8.883640 24 6 0 1.323367 6.745981 9.352204 25 6 0 0.939863 7.292726 10.666889 26 6 0 0.266935 6.513811 11.614754 27 6 0 -0.087550 7.041492 12.843291 28 6 0 0.229453 8.369246 13.146672 29 6 0 0.902215 9.157070 12.209014 30 6 0 1.251668 8.619074 10.982414 31 6 0 -0.135308 8.920259 14.419281 32 1 0 4.448534 5.491949 0.489392 33 1 0 5.933762 8.883862 2.396157 34 1 0 0.833034 6.471830 4.670472 35 1 0 -0.576300 10.410260 4.476181 36 1 0 3.633553 8.426581 6.690635 37 1 0 0.550667 4.677496 9.371777 38 1 0 0.015424 5.482246 11.397632 39 1 0 -0.608570 6.430199 13.570898 40 1 0 1.147796 10.186158 12.444645 41 1 0 1.772744 9.222799 10.250384 42 1 0 5.268139 8.266231 4.807469 43 1 0 5.591015 6.534227 5.029764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228822 0.000000 3 F 5.961340 5.283706 0.000000 4 O 2.844648 4.934258 4.201678 0.000000 5 H 3.742423 5.144828 4.307452 0.981594 0.000000 6 N 7.596537 7.075816 4.052235 4.796838 4.073831 7 N 5.582738 6.084767 4.033792 2.738555 1.908596 8 N 5.634199 6.222594 2.971714 2.937901 2.484234 9 N 2.562991 5.661915 5.353509 4.202435 5.167103 10 N 9.353557 11.785460 12.290301 11.747498 12.725572 11 C 6.835006 6.608362 4.503096 4.001594 3.131068 12 C 6.902651 6.816884 3.007823 4.231954 3.726919 13 C 4.674385 6.145877 2.760135 2.414870 2.476856 14 C 3.357608 4.913354 2.963040 1.379749 1.914318 15 C 3.714194 3.694502 2.419692 2.484822 2.959410 16 C 3.609303 2.337327 3.598854 2.812323 3.197759 17 C 4.722205 1.343705 3.984535 4.133326 4.411539 18 C 5.647067 2.403267 3.559721 5.049232 5.356075 19 C 5.834353 3.576844 2.341241 4.853305 5.128638 20 C 5.126679 4.058975 1.354103 3.792208 4.068661 21 C 2.869905 4.869258 3.256957 2.401567 3.216331 22 C 1.744067 5.039311 4.682689 2.908052 3.875049 23 C 1.715362 6.062098 7.076152 4.512934 5.439622 24 C 2.543692 6.202858 6.675405 4.944579 5.919312 25 C 3.989857 7.223271 7.725793 6.398879 7.376164 26 C 4.707186 8.084039 9.060293 7.370524 8.334369 27 C 6.080929 9.169481 10.101993 8.700962 9.671341 28 C 6.768827 9.483176 9.992037 9.168720 10.147049 29 C 6.299480 8.768369 8.805436 8.416325 9.385097 30 C 4.984052 7.627120 7.594574 7.032906 8.001067 31 C 8.198648 10.741047 11.248021 10.594961 11.573200 32 H 7.348869 6.908064 5.476776 4.583450 3.631708 33 H 7.409596 7.267156 2.731185 4.923511 4.571902 34 H 3.017679 2.588113 4.475509 2.443532 2.840766 35 H 6.282102 2.668904 4.491408 6.025527 6.380394 36 H 3.735046 5.613261 3.059499 3.328158 4.062586 37 H 2.445544 6.673295 8.111468 5.281559 6.152823 38 H 4.433094 8.078952 9.397636 7.231731 8.163397 39 H 6.777628 9.920068 11.115434 9.495773 10.453660 40 H 7.123273 9.253581 8.946152 9.028970 9.979848 41 H 4.917096 7.221412 6.671387 6.578658 7.519370 42 H 5.272465 6.494558 2.227087 3.351956 3.512061 43 H 4.671186 6.974563 3.801769 2.603778 2.694596 6 7 8 9 10 6 N 0.000000 7 N 2.247953 0.000000 8 N 2.184681 1.355058 0.000000 9 N 8.204299 6.630712 6.149867 0.000000 10 N 15.706851 14.236050 13.663487 7.611667 0.000000 11 C 1.353354 1.319221 2.091347 7.834848 15.436312 12 C 1.320424 2.198078 1.340269 7.206300 14.608038 13 C 3.609110 2.433295 1.453555 4.888394 12.316448 14 C 4.485627 2.891682 2.443285 3.775301 11.368230 15 C 4.974694 3.802126 3.317847 3.610367 10.981216 16 C 5.602152 4.302937 4.239475 4.033672 11.142705 17 C 6.201294 5.263080 5.173699 4.837344 11.394682 18 C 6.476330 5.931061 5.543524 5.113693 11.264279 19 C 5.721640 5.418763 4.767056 5.063417 11.461028 20 C 4.818425 4.326508 3.559760 4.530664 11.476147 21 C 5.800406 4.356968 3.772285 2.408727 9.944492 22 C 7.095479 5.402563 5.045737 1.298902 8.870318 23 C 9.188854 7.244815 7.168636 2.302831 7.767430 24 C 9.314779 7.569034 7.251418 1.377542 6.860887 25 C 10.646760 8.982044 8.578172 2.458267 5.386443 26 C 11.821895 10.041933 9.748926 3.742770 4.826496 27 C 13.057386 11.341958 10.980495 4.877967 3.505837 28 C 13.239972 11.693132 11.181460 5.072045 2.591287 29 C 12.210294 10.805414 10.184683 4.219179 3.506988 30 C 10.882784 9.433772 8.846608 2.835116 4.828212 31 C 14.599675 13.097915 12.549403 6.472296 1.157342 32 H 2.149833 2.099952 3.132655 8.593637 16.202214 33 H 2.148100 3.227095 2.129515 7.351884 14.527209 34 H 5.903651 4.282517 4.497003 4.120785 11.228703 35 H 7.515540 7.013932 6.625780 5.552483 11.020777 36 H 6.056969 4.901621 4.050097 2.562271 9.698322 37 H 10.041224 8.014619 8.055360 3.345664 7.735179 38 H 11.860112 9.956136 9.804779 4.102454 5.627130 39 H 13.965018 12.179137 11.886532 5.843095 3.487221 40 H 12.531017 11.280009 10.554201 4.848059 3.489298 41 H 10.108390 8.807292 8.113560 2.455772 5.645479 42 H 3.933481 3.308595 2.067869 4.952749 12.118775 43 H 4.150310 2.778727 2.083250 5.066884 12.360160 11 12 13 14 15 11 C 0.000000 12 C 2.091755 0.000000 13 C 3.481770 2.539482 0.000000 14 C 4.072928 3.614328 1.516328 0.000000 15 C 4.730298 4.150913 2.691999 1.563040 0.000000 16 C 5.132864 5.067347 3.899887 2.590248 1.480883 17 C 5.869735 5.762113 4.988919 3.821045 2.452088 18 C 6.441379 5.902133 5.303599 4.366421 2.817459 19 C 5.904418 4.984356 4.498806 3.875791 2.431224 20 C 4.957647 3.932444 3.173006 2.669984 1.470728 21 C 5.506214 4.806981 2.594648 1.469132 1.578974 22 C 6.625801 6.181710 3.870354 2.618104 2.687940 23 C 8.502055 8.400335 6.064531 4.790337 4.901981 24 C 8.810758 8.387079 6.021763 4.833962 4.745286 25 C 10.213809 9.659676 7.296568 6.185289 5.979316 26 C 11.294043 10.885070 8.491547 7.339251 7.192397 27 C 12.587096 12.075547 9.688722 8.584800 8.366044 28 C 12.906734 12.180633 9.852815 8.844162 8.516107 29 C 11.981803 11.106600 8.850901 7.920453 7.526663 30 C 10.617646 9.803688 7.525611 6.552788 6.200075 31 C 14.303751 13.516281 11.208908 10.236703 9.872221 32 H 1.080529 3.135900 4.464415 4.894298 5.511647 33 H 3.149767 1.079870 2.881027 4.056393 4.435307 34 H 5.197833 5.483634 4.174609 2.767410 2.220085 35 H 7.503436 6.951830 6.341530 5.368611 3.808525 36 H 5.981173 4.912936 2.752599 2.177694 2.209312 37 H 9.266490 9.317621 7.003449 5.730052 5.880593 38 H 11.217995 11.004405 8.608892 7.403876 7.363454 39 H 13.434691 13.016071 10.611553 9.482113 9.300837 40 H 12.413406 11.381770 9.221378 8.393234 7.926113 41 H 9.946562 8.989033 6.797206 5.918504 5.499293 42 H 4.147538 2.668126 1.085371 2.173933 2.899870 43 H 3.892552 3.180391 1.092851 2.117871 3.552950 16 17 18 19 20 16 C 0.000000 17 C 1.343893 0.000000 18 C 2.412390 1.448425 0.000000 19 C 2.764386 2.372545 1.346384 0.000000 20 C 2.437799 2.726182 2.348600 1.331078 0.000000 21 C 2.639770 3.737391 4.070488 3.647555 2.648014 22 C 3.120412 4.171778 4.695126 4.618648 3.882345 23 C 4.784515 5.658454 6.398910 6.679872 6.159204 24 C 4.868867 5.625536 6.064603 6.224863 5.781139 25 C 6.117354 6.700396 6.952517 7.132702 6.837618 26 C 7.173919 7.732862 8.095294 8.396204 8.132752 27 C 8.378735 8.836170 9.065607 9.362404 9.189419 28 C 8.670882 9.040196 9.046765 9.240256 9.142208 29 C 7.827014 8.181586 8.045815 8.114323 8.017682 30 C 6.523162 6.978141 6.939138 6.983807 6.786897 31 C 10.031305 10.329164 10.252274 10.448092 10.418680 32 H 5.682905 6.353746 7.051746 6.663944 5.815735 33 H 5.519138 6.118103 6.008123 4.916275 3.920031 34 H 1.081326 2.107726 3.396051 3.845468 3.426986 35 H 3.305705 2.185426 1.088452 2.159495 3.324390 36 H 3.478976 4.390905 4.388119 3.711616 2.720661 37 H 5.617953 6.441065 7.269092 7.651837 7.171277 38 H 7.214755 7.837575 8.382192 8.760022 8.443600 39 H 9.230745 9.682680 9.983133 10.344867 10.179203 40 H 8.326574 8.600844 8.287335 8.263819 8.235418 41 H 5.987776 6.429004 6.245841 6.144481 5.934902 42 H 4.300821 5.232619 5.250699 4.239458 2.940956 43 H 4.683320 5.875075 6.284202 5.528083 4.201388 21 22 23 24 25 21 C 0.000000 22 C 1.477165 0.000000 23 C 3.889949 2.424670 0.000000 24 C 3.615157 2.219678 1.365155 0.000000 25 C 4.863460 3.588118 2.539379 1.474585 0.000000 26 C 6.102273 4.727396 3.024975 2.507805 1.399282 27 C 7.282181 5.975457 4.407228 3.776997 2.419798 28 C 7.446284 6.306953 5.212534 4.269617 2.795157 29 C 6.476676 5.511697 4.953533 3.761925 2.419782 30 C 5.118373 4.127703 3.772714 2.484191 1.398563 31 C 8.822027 7.723111 6.622887 5.703550 4.229102 32 H 6.337666 7.345311 9.049302 9.480965 10.914899 33 H 5.017256 6.463798 8.791088 8.614689 9.791616 34 H 2.959032 3.084725 4.332583 4.715316 6.053289 35 H 4.904038 5.341168 6.807719 6.388370 7.095254 36 H 1.084740 2.124146 4.474058 3.904526 4.934794 37 H 4.931901 3.483060 1.079506 2.208185 2.944184 38 H 6.306644 4.852959 2.725547 2.737064 2.160188 39 H 8.228114 6.870016 5.066276 4.650750 3.402186 40 H 6.930261 6.143384 5.894627 4.629128 3.402293 41 H 4.455093 3.723957 4.037649 2.672694 2.142977 42 H 2.760551 4.149669 6.478057 6.207013 7.349455 43 H 3.054531 4.068785 6.033209 6.077923 7.347497 26 27 28 29 30 26 C 0.000000 27 C 1.383261 0.000000 28 C 2.406412 1.398378 0.000000 29 C 2.782722 2.420250 1.397311 0.000000 30 C 2.408669 2.783008 2.406523 1.384234 0.000000 31 C 3.717279 2.452711 1.433945 2.453123 3.718396 32 H 11.929109 13.251263 13.648671 12.781198 11.406243 33 H 11.077572 12.198079 12.181032 11.031014 9.783452 34 H 6.967445 8.244208 8.706921 8.002807 6.680309 35 H 8.176343 9.033051 8.943847 7.972026 6.991486 36 H 6.264164 7.322585 7.298740 6.200510 4.912209 37 H 2.912645 4.248201 5.289805 5.314140 4.315275 38 H 1.083755 2.128798 3.382265 3.866403 3.397116 39 H 2.144761 1.083768 2.154565 3.401914 3.866770 40 H 3.866622 3.402046 2.153454 1.083907 2.145847 41 H 3.386383 3.865484 3.390987 2.144382 1.082531 42 H 8.626828 9.734363 9.743782 8.639315 7.374720 43 H 8.468077 9.672363 9.899386 8.966927 7.655754 31 32 33 34 35 31 C 0.000000 32 H 15.060104 0.000000 33 H 13.468127 4.164940 0.000000 34 H 10.098108 5.613683 6.083406 0.000000 35 H 10.063787 8.082897 7.002664 4.187505 0.000000 36 H 8.612781 6.908811 4.893118 3.968000 5.153800 37 H 6.629397 9.734139 9.763734 5.040004 7.622434 38 H 4.579630 11.774645 11.297091 6.848537 8.517156 39 H 2.672850 14.056330 13.179431 9.016515 9.927527 40 H 2.673583 13.261166 11.205960 8.621663 8.155927 41 H 4.594769 10.786846 8.894820 6.291765 6.345824 42 H 11.045901 5.197517 2.576615 4.786315 6.234107 43 H 11.253752 4.796518 3.546005 4.771936 7.305195 36 37 38 39 40 36 H 0.000000 37 H 5.545119 0.000000 38 H 6.626899 2.244593 0.000000 39 H 8.325813 4.695574 2.451748 0.000000 40 H 6.510279 6.335964 4.950282 4.296568 0.000000 41 H 4.094922 4.788027 4.289067 4.949251 2.476570 42 H 2.498779 7.481074 8.875351 10.710015 8.887621 43 H 3.189224 6.906926 8.528987 10.554460 9.383989 41 42 43 41 H 0.000000 42 H 6.538970 0.000000 43 H 7.004462 1.775811 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195920 0.0637347 0.0615807 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9783480751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.002447 -0.001055 0.000654 Rot= 1.000000 0.000020 0.000014 -0.000064 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2080 264. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2861 1856. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595290 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005343 -0.000031892 0.000023930 2 9 -0.000110274 -0.000077357 -0.000030533 3 9 -0.000087974 -0.000026513 0.000052629 4 8 -0.000003030 -0.000018648 -0.000165317 5 1 -0.000018918 0.000019344 0.000123151 6 7 -0.000024693 -0.000011021 -0.000136919 7 7 0.000011411 0.000085898 -0.000020232 8 7 0.000102581 -0.000004843 -0.000074158 9 7 -0.000018369 0.000011656 0.000035509 10 7 0.000021574 0.000005417 0.000050677 11 6 -0.000026037 -0.000145492 0.000006112 12 6 -0.000064563 0.000034729 0.000264367 13 6 -0.000107482 0.000023969 0.000006437 14 6 0.000157646 0.000029482 -0.000032732 15 6 -0.000096953 -0.000022696 0.000140671 16 6 -0.000029303 0.000051633 -0.000014995 17 6 0.000170931 0.000050008 0.000022015 18 6 -0.000029302 0.000012149 0.000027232 19 6 -0.000007469 -0.000021942 -0.000034009 20 6 0.000129625 0.000053135 -0.000074411 21 6 -0.000041776 -0.000011511 -0.000057386 22 6 0.000013923 -0.000037160 -0.000011127 23 6 0.000009361 0.000057281 -0.000009998 24 6 0.000005649 0.000001789 0.000003617 25 6 0.000021844 0.000054191 0.000005868 26 6 0.000016061 0.000000624 -0.000069766 27 6 -0.000015215 0.000048690 0.000082300 28 6 0.000016471 -0.000047637 0.000008853 29 6 -0.000006878 0.000069237 0.000073818 30 6 -0.000013839 -0.000133137 -0.000056908 31 6 -0.000049408 0.000002999 -0.000077271 32 1 0.000000741 -0.000004626 -0.000018359 33 1 0.000017364 0.000001127 0.000011848 34 1 -0.000005341 -0.000010744 -0.000010331 35 1 0.000027755 0.000009957 0.000004499 36 1 0.000005828 0.000021238 -0.000012095 37 1 0.000003606 -0.000017374 -0.000020918 38 1 -0.000006499 0.000002334 0.000000678 39 1 0.000005977 0.000005714 -0.000009020 40 1 -0.000002355 -0.000021210 -0.000004873 41 1 0.000004918 0.000012286 -0.000007299 42 1 0.000004701 -0.000003839 0.000010151 43 1 0.000023053 -0.000017245 -0.000005706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264367 RMS 0.000057745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180611 RMS 0.000028403 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.91D-07 DEPred=-9.24D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.16D-02 DXMaxT set to 2.51D-01 ITU= 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00646 0.01070 0.01108 0.01167 Eigenvalues --- 0.01446 0.01537 0.01647 0.01713 0.01784 Eigenvalues --- 0.01803 0.01859 0.01981 0.02024 0.02066 Eigenvalues --- 0.02114 0.02127 0.02153 0.02175 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02322 0.02398 0.02427 0.02495 0.02524 Eigenvalues --- 0.02565 0.02576 0.02653 0.02920 0.03545 Eigenvalues --- 0.04464 0.04659 0.05524 0.05804 0.06582 Eigenvalues --- 0.08357 0.09182 0.09287 0.11115 0.12993 Eigenvalues --- 0.13128 0.15806 0.15925 0.15978 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16122 Eigenvalues --- 0.16717 0.17689 0.17783 0.20352 0.21021 Eigenvalues --- 0.22034 0.22935 0.22951 0.23111 0.23366 Eigenvalues --- 0.23891 0.24156 0.24326 0.24648 0.24747 Eigenvalues --- 0.24987 0.25000 0.25136 0.25892 0.26856 Eigenvalues --- 0.29569 0.30304 0.30530 0.31192 0.32006 Eigenvalues --- 0.33236 0.33362 0.34381 0.34582 0.34996 Eigenvalues --- 0.35218 0.35249 0.35364 0.35378 0.35455 Eigenvalues --- 0.35475 0.35508 0.35678 0.35718 0.35810 Eigenvalues --- 0.35944 0.36014 0.36184 0.40339 0.41583 Eigenvalues --- 0.42161 0.42747 0.43659 0.46009 0.46331 Eigenvalues --- 0.47057 0.47962 0.48114 0.49044 0.49550 Eigenvalues --- 0.50237 0.51441 0.51936 0.52704 0.54560 Eigenvalues --- 0.55368 0.55766 0.57944 0.59079 0.61067 Eigenvalues --- 0.64904 0.65359 1.36551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.15784925D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98722 0.29315 -0.13424 -0.08981 -0.05838 RFO-DIIS coefs: -0.10940 0.07968 0.00617 0.02561 Iteration 1 RMS(Cart)= 0.00098399 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29581 0.00000 0.00011 -0.00001 0.00009 3.29590 R2 3.24156 -0.00001 0.00002 -0.00005 -0.00003 3.24153 R3 2.53923 0.00014 -0.00034 0.00034 -0.00000 2.53923 R4 2.55888 -0.00011 0.00036 -0.00032 0.00005 2.55893 R5 1.85494 -0.00012 0.00005 -0.00021 -0.00016 1.85478 R6 2.60735 0.00001 0.00010 -0.00002 0.00008 2.60743 R7 2.55747 0.00006 0.00001 0.00009 0.00010 2.55757 R8 2.49524 0.00018 -0.00024 0.00035 0.00011 2.49534 R9 2.56069 0.00000 0.00015 -0.00010 0.00005 2.56073 R10 2.49297 -0.00002 -0.00004 -0.00001 -0.00005 2.49292 R11 2.53274 -0.00014 0.00022 -0.00030 -0.00008 2.53266 R12 2.74682 -0.00002 -0.00007 0.00003 -0.00004 2.74678 R13 2.45457 0.00003 -0.00008 0.00009 0.00000 2.45457 R14 2.60318 -0.00002 0.00015 -0.00013 0.00002 2.60320 R15 2.18706 0.00004 0.00017 -0.00002 0.00016 2.18721 R16 2.04190 0.00002 -0.00003 0.00004 0.00001 2.04192 R17 2.04066 0.00001 -0.00003 0.00003 0.00000 2.04066 R18 2.86544 -0.00008 0.00021 -0.00023 -0.00003 2.86542 R19 2.05105 0.00000 -0.00001 -0.00001 -0.00002 2.05103 R20 2.06519 0.00002 -0.00011 0.00010 -0.00001 2.06518 R21 2.95372 0.00002 -0.00019 0.00033 0.00014 2.95386 R22 2.77626 0.00001 -0.00004 0.00003 -0.00001 2.77624 R23 2.79846 -0.00002 -0.00006 -0.00004 -0.00010 2.79836 R24 2.77927 0.00003 0.00005 0.00005 0.00010 2.77937 R25 2.98383 -0.00003 -0.00018 -0.00009 -0.00026 2.98357 R26 2.53959 -0.00005 0.00012 -0.00013 -0.00001 2.53958 R27 2.04341 0.00001 -0.00001 0.00003 0.00002 2.04342 R28 2.73713 0.00001 0.00008 -0.00004 0.00004 2.73717 R29 2.54430 -0.00000 -0.00007 0.00005 -0.00002 2.54428 R30 2.05688 -0.00001 0.00003 -0.00005 -0.00002 2.05686 R31 2.51537 -0.00000 -0.00024 0.00013 -0.00012 2.51526 R32 2.79144 0.00002 0.00003 0.00002 0.00005 2.79149 R33 2.04986 0.00001 -0.00004 0.00005 0.00001 2.04987 R34 2.57977 -0.00001 -0.00002 0.00000 -0.00002 2.57975 R35 2.03997 0.00000 -0.00001 -0.00000 -0.00002 2.03996 R36 2.78656 -0.00000 -0.00001 0.00002 0.00000 2.78656 R37 2.64426 -0.00001 0.00003 -0.00003 0.00000 2.64426 R38 2.64290 -0.00008 0.00019 -0.00023 -0.00003 2.64287 R39 2.61398 0.00007 -0.00012 0.00018 0.00006 2.61405 R40 2.04800 -0.00000 -0.00002 -0.00000 -0.00003 2.04797 R41 2.64255 -0.00004 0.00008 -0.00011 -0.00003 2.64252 R42 2.04802 -0.00001 0.00001 -0.00004 -0.00003 2.04800 R43 2.64054 -0.00000 0.00003 -0.00002 0.00001 2.64055 R44 2.70976 -0.00001 -0.00001 -0.00003 -0.00004 2.70972 R45 2.61582 0.00007 -0.00016 0.00020 0.00004 2.61586 R46 2.04829 -0.00002 0.00004 -0.00007 -0.00003 2.04825 R47 2.04569 0.00001 -0.00005 0.00005 0.00000 2.04569 A1 1.55321 -0.00002 0.00012 -0.00016 -0.00004 1.55318 A2 1.86960 0.00001 -0.00008 0.00016 0.00008 1.86968 A3 1.79665 -0.00000 0.00014 -0.00005 0.00010 1.79674 A4 1.79567 0.00007 -0.00002 0.00019 0.00017 1.79584 A5 1.90721 0.00003 -0.00005 0.00000 -0.00005 1.90717 A6 2.09506 -0.00001 -0.00034 0.00025 -0.00008 2.09498 A7 2.28082 -0.00002 0.00039 -0.00026 0.00013 2.28095 A8 1.95526 0.00000 0.00002 -0.00002 -0.00000 1.95526 A9 1.99859 -0.00007 -0.00002 -0.00017 -0.00019 1.99840 A10 2.15894 0.00002 0.00007 0.00000 0.00008 2.15902 A11 2.12565 0.00005 -0.00005 0.00016 0.00011 2.12576 A12 1.92661 -0.00002 -0.00006 0.00002 -0.00003 1.92658 A13 2.21151 0.00002 0.00016 -0.00002 0.00014 2.21165 A14 2.14505 0.00000 -0.00010 -0.00000 -0.00011 2.14495 A15 1.93194 -0.00003 -0.00016 0.00016 -0.00000 1.93193 A16 1.88835 0.00003 0.00022 -0.00006 0.00015 1.88851 A17 1.90189 -0.00002 -0.00000 -0.00014 -0.00014 1.90175 A18 1.95991 -0.00001 0.00027 -0.00022 0.00005 1.95996 A19 1.87471 0.00003 -0.00039 0.00034 -0.00005 1.87466 A20 1.90634 -0.00001 0.00006 -0.00008 -0.00001 1.90632 A21 1.97059 -0.00001 -0.00027 0.00015 -0.00012 1.97047 A22 2.00833 -0.00000 -0.00003 -0.00009 -0.00012 2.00821 A23 2.00499 0.00002 -0.00006 0.00012 0.00006 2.00505 A24 2.12747 0.00001 0.00014 0.00003 0.00017 2.12763 A25 2.10660 0.00000 0.00040 -0.00022 0.00018 2.10677 A26 2.03516 0.00003 -0.00012 -0.00001 -0.00014 2.03502 A27 2.15160 -0.00004 -0.00024 -0.00007 -0.00031 2.15128 A28 1.94366 -0.00001 0.00009 -0.00008 0.00002 1.94368 A29 2.08061 0.00003 0.00008 0.00019 0.00027 2.08088 A30 2.10275 -0.00001 0.00010 0.00005 0.00015 2.10290 A31 2.10123 0.00001 0.00022 -0.00009 0.00014 2.10137 A32 2.08189 0.00000 -0.00012 0.00008 -0.00004 2.08185 A33 2.09997 -0.00001 -0.00011 0.00001 -0.00010 2.09987 A34 2.10907 -0.00005 0.00023 -0.00027 -0.00004 2.10903 A35 2.07257 0.00004 0.00008 0.00010 0.00018 2.07274 A36 2.08526 0.00001 -0.00032 0.00015 -0.00016 2.08509 A37 2.02701 -0.00002 -0.00010 -0.00001 -0.00011 2.02690 A38 2.06421 0.00003 -0.00007 0.00018 0.00010 2.06432 A39 2.17535 -0.00001 0.00014 -0.00014 -0.00000 2.17535 A40 2.13987 0.00001 0.00033 -0.00021 0.00013 2.14000 A41 2.05618 -0.00001 -0.00017 0.00009 -0.00008 2.05610 A42 2.11814 0.00002 0.00022 -0.00012 0.00010 2.11824 A43 2.09983 -0.00001 -0.00008 0.00007 -0.00000 2.09982 A44 2.18860 0.00003 -0.00011 0.00018 0.00007 2.18867 A45 2.02812 -0.00003 -0.00007 -0.00004 -0.00011 2.02802 A46 2.14911 0.00000 -0.00002 0.00010 0.00008 2.14919 A47 1.93220 -0.00001 0.00019 -0.00030 -0.00011 1.93210 A48 1.93894 0.00000 0.00005 -0.00007 -0.00002 1.93892 A49 1.98899 -0.00000 -0.00010 0.00010 0.00000 1.98900 A50 2.19528 0.00003 -0.00013 0.00015 0.00002 2.19529 A51 2.09865 -0.00003 0.00022 -0.00023 -0.00001 2.09863 A52 1.93408 0.00003 -0.00013 0.00019 0.00006 1.93414 A53 2.10100 -0.00004 0.00029 -0.00034 -0.00005 2.10095 A54 2.24810 0.00001 -0.00016 0.00015 -0.00001 2.24809 A55 1.99316 -0.00001 0.00009 -0.00011 -0.00002 1.99314 A56 2.07735 -0.00001 0.00002 -0.00003 -0.00001 2.07734 A57 2.21267 0.00002 -0.00011 0.00014 0.00004 2.21270 A58 2.12071 0.00002 -0.00009 0.00012 0.00003 2.12075 A59 2.08839 -0.00001 0.00002 -0.00003 -0.00001 2.08838 A60 2.07408 -0.00001 0.00007 -0.00009 -0.00002 2.07406 A61 2.10891 0.00001 -0.00004 0.00005 0.00001 2.10892 A62 2.10104 -0.00000 0.00003 -0.00001 0.00002 2.10106 A63 2.07324 -0.00001 0.00001 -0.00004 -0.00003 2.07320 A64 2.09071 -0.00000 -0.00002 -0.00001 -0.00003 2.09068 A65 2.09937 0.00000 -0.00002 0.00001 -0.00001 2.09936 A66 2.09311 0.00000 0.00004 -0.00001 0.00003 2.09314 A67 2.09313 -0.00000 0.00006 -0.00003 0.00004 2.09316 A68 2.09409 0.00001 -0.00006 0.00004 -0.00002 2.09407 A69 2.09597 -0.00000 -0.00000 -0.00002 -0.00002 2.09595 A70 2.09098 -0.00001 -0.00001 -0.00004 -0.00005 2.09094 A71 2.09267 0.00001 0.00001 0.00002 0.00003 2.09271 A72 2.09953 0.00000 -0.00001 0.00002 0.00001 2.09954 A73 2.10857 0.00002 -0.00006 0.00011 0.00004 2.10861 A74 2.07562 -0.00001 0.00001 -0.00002 -0.00001 2.07561 A75 2.09899 -0.00002 0.00006 -0.00008 -0.00003 2.09897 A76 3.14124 0.00000 0.00037 -0.00015 0.00022 3.14146 A77 3.14095 0.00007 0.00033 0.00098 0.00131 3.14226 D1 0.00993 0.00001 0.00028 -0.00027 0.00001 0.00994 D2 3.12653 0.00001 -0.00001 0.00018 0.00017 3.12669 D3 -0.00878 -0.00001 -0.00027 0.00026 -0.00001 -0.00879 D4 3.13725 -0.00000 -0.00005 0.00012 0.00008 3.13733 D5 -0.81427 0.00001 0.00042 0.00027 0.00069 -0.81358 D6 1.73725 0.00002 0.00023 0.00041 0.00064 1.73789 D7 2.95930 -0.00000 0.00017 0.00028 0.00046 2.95976 D8 -0.00854 0.00002 0.00022 -0.00024 -0.00002 -0.00856 D9 3.13377 -0.00000 -0.00007 0.00011 0.00004 3.13381 D10 0.00792 -0.00001 -0.00008 0.00011 0.00003 0.00795 D11 -3.12926 -0.00001 0.00008 -0.00015 -0.00007 -3.12934 D12 -0.00023 0.00002 0.00019 -0.00018 0.00001 -0.00022 D13 3.12864 0.00000 0.00061 -0.00066 -0.00005 3.12859 D14 0.00554 -0.00002 -0.00025 0.00027 0.00001 0.00555 D15 -3.13675 -0.00000 0.00003 -0.00008 -0.00005 -3.13680 D16 -0.00513 -0.00000 -0.00007 0.00004 -0.00002 -0.00515 D17 3.13226 -0.00000 -0.00022 0.00029 0.00007 3.13233 D18 -3.13219 0.00001 -0.00054 0.00059 0.00004 -3.13215 D19 0.00519 0.00001 -0.00070 0.00084 0.00014 0.00533 D20 -0.87127 -0.00001 -0.00154 -0.00007 -0.00161 -0.87288 D21 -3.02564 -0.00000 -0.00192 0.00014 -0.00178 -3.02742 D22 1.18667 0.00000 -0.00212 0.00035 -0.00177 1.18490 D23 2.25449 -0.00003 -0.00102 -0.00067 -0.00169 2.25280 D24 0.10011 -0.00002 -0.00140 -0.00045 -0.00185 0.09826 D25 -1.97077 -0.00001 -0.00160 -0.00024 -0.00184 -1.97261 D26 -0.00816 -0.00001 -0.00021 0.00020 -0.00001 -0.00817 D27 -3.12628 -0.00001 0.00007 -0.00023 -0.00016 -3.12644 D28 0.00115 -0.00000 -0.00001 0.00001 -0.00000 0.00115 D29 -3.13971 0.00000 -0.00000 -0.00001 -0.00002 -3.13973 D30 1.14668 -0.00002 -0.00019 -0.00001 -0.00020 1.14648 D31 -1.35935 -0.00002 0.00009 -0.00012 -0.00003 -1.35937 D32 -2.66782 0.00000 -0.00013 0.00012 -0.00001 -2.66783 D33 -3.02399 -0.00001 0.00016 -0.00013 0.00003 -3.02396 D34 0.75317 -0.00001 0.00044 -0.00024 0.00020 0.75337 D35 -0.55531 0.00001 0.00022 0.00000 0.00022 -0.55509 D36 -0.92778 -0.00001 0.00015 -0.00014 0.00001 -0.92777 D37 2.84937 -0.00000 0.00043 -0.00025 0.00018 2.84956 D38 1.54090 0.00002 0.00020 -0.00000 0.00019 1.54109 D39 -0.04006 -0.00001 -0.00025 -0.00010 -0.00034 -0.04041 D40 -2.56546 0.00002 0.00022 0.00023 0.00044 -2.56502 D41 2.45341 -0.00001 -0.00061 0.00010 -0.00051 2.45290 D42 -0.07199 0.00001 -0.00015 0.00042 0.00027 -0.07172 D43 0.09734 0.00002 0.00001 0.00035 0.00036 0.09770 D44 2.66868 0.00002 -0.00023 0.00048 0.00024 2.66892 D45 -2.35904 0.00001 0.00003 0.00020 0.00023 -2.35881 D46 0.21230 0.00000 -0.00022 0.00033 0.00012 0.21242 D47 -2.86782 0.00002 0.00105 0.00010 0.00115 -2.86667 D48 0.28865 0.00002 0.00113 -0.00025 0.00088 0.28953 D49 -0.27169 -0.00001 0.00053 -0.00019 0.00034 -0.27134 D50 2.88478 -0.00002 0.00062 -0.00054 0.00008 2.88486 D51 2.30138 -0.00000 0.00101 0.00009 0.00110 2.30248 D52 -0.82534 -0.00001 0.00110 -0.00026 0.00083 -0.82450 D53 0.05905 -0.00001 -0.00131 -0.00023 -0.00155 0.05751 D54 3.05857 -0.00001 -0.00152 0.00012 -0.00140 3.05717 D55 -2.49435 0.00000 -0.00081 0.00006 -0.00076 -2.49510 D56 0.50517 0.00000 -0.00102 0.00041 -0.00061 0.50456 D57 1.22397 -0.00002 -0.00129 -0.00027 -0.00157 1.22240 D58 -2.05970 -0.00002 -0.00149 0.00007 -0.00142 -2.06112 D59 -0.20565 -0.00001 -0.00004 -0.00040 -0.00044 -0.20609 D60 -2.56057 0.00000 -0.00035 -0.00002 -0.00037 -2.56094 D61 2.31501 0.00000 0.00048 -0.00014 0.00034 2.31536 D62 -0.03990 0.00001 0.00017 0.00024 0.00042 -0.03949 D63 3.13532 -0.00000 -0.00031 0.00010 -0.00021 3.13511 D64 -0.20161 -0.00000 -0.00034 -0.00002 -0.00036 -0.20197 D65 -0.02131 0.00000 -0.00039 0.00045 0.00006 -0.02125 D66 2.92495 0.00001 -0.00042 0.00034 -0.00009 2.92486 D67 -2.84129 0.00000 0.00045 -0.00006 0.00039 -2.84090 D68 0.48595 0.00000 0.00063 -0.00020 0.00044 0.48639 D69 0.49155 0.00001 0.00047 0.00009 0.00056 0.49211 D70 -2.46440 0.00001 0.00065 -0.00004 0.00061 -2.46379 D71 -0.26342 -0.00001 -0.00102 0.00016 -0.00086 -0.26428 D72 2.67928 -0.00000 -0.00124 0.00034 -0.00090 2.67838 D73 2.74918 0.00001 0.00104 0.00000 0.00104 2.75022 D74 -0.24521 0.00001 0.00129 -0.00038 0.00091 -0.24431 D75 -0.10335 -0.00001 0.00028 -0.00018 0.00010 -0.10325 D76 3.01180 -0.00001 -0.00004 0.00030 0.00027 3.01207 D77 1.23177 0.00002 0.00017 0.00017 0.00034 1.23212 D78 -1.93626 0.00002 -0.00014 0.00065 0.00051 -1.93575 D79 -2.69908 0.00000 0.00054 -0.00030 0.00024 -2.69885 D80 0.41607 0.00000 0.00023 0.00018 0.00040 0.41648 D81 0.00634 0.00001 0.00022 -0.00021 0.00001 0.00635 D82 -3.13604 0.00001 0.00022 -0.00019 0.00003 -3.13602 D83 -3.14016 -0.00000 -0.00003 -0.00006 -0.00009 -3.14025 D84 0.00064 -0.00000 -0.00003 -0.00004 -0.00007 0.00057 D85 -3.11593 -0.00001 -0.00074 -0.00043 -0.00116 -3.11709 D86 0.02568 -0.00001 -0.00076 -0.00038 -0.00114 0.02454 D87 0.02649 -0.00001 -0.00073 -0.00045 -0.00118 0.02531 D88 -3.11509 -0.00001 -0.00075 -0.00040 -0.00115 -3.11624 D89 -3.14028 -0.00000 -0.00006 0.00001 -0.00004 -3.14032 D90 0.00303 -0.00000 -0.00012 0.00001 -0.00011 0.00292 D91 0.00129 -0.00000 -0.00003 -0.00003 -0.00007 0.00123 D92 -3.13858 -0.00000 -0.00009 -0.00004 -0.00013 -3.13871 D93 3.14081 -0.00000 0.00006 -0.00003 0.00003 3.14083 D94 -0.00061 0.00000 0.00002 0.00002 0.00004 -0.00057 D95 -0.00077 0.00000 0.00004 0.00001 0.00005 -0.00072 D96 3.14100 0.00000 -0.00000 0.00006 0.00006 3.14106 D97 -0.00092 0.00000 0.00001 0.00004 0.00005 -0.00087 D98 -3.14155 -0.00000 -0.00002 0.00002 -0.00001 -3.14156 D99 3.13898 0.00000 0.00007 0.00004 0.00012 3.13910 D100 -0.00166 0.00000 0.00004 0.00002 0.00006 -0.00160 D101 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D102 -3.14092 -0.00000 0.00000 -0.00009 -0.00008 -3.14100 D103 3.14064 0.00000 0.00004 0.00000 0.00004 3.14068 D104 -0.00028 -0.00000 0.00004 -0.00006 -0.00002 -0.00030 D105 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D106 -3.14150 0.00000 -0.00000 -0.00000 -0.00001 -3.14151 D107 3.14144 0.00000 -0.00000 0.00007 0.00006 3.14150 D108 -0.00058 0.00000 -0.00001 0.00006 0.00005 -0.00052 D109 -0.00012 -0.00000 -0.00002 0.00000 -0.00002 -0.00014 D110 3.14130 -0.00000 0.00002 -0.00005 -0.00003 3.14127 D111 -3.14129 0.00000 -0.00002 0.00001 -0.00001 -3.14130 D112 0.00012 -0.00000 0.00002 -0.00004 -0.00002 0.00010 Item Value Threshold Converged? Maximum Force 0.000181 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.006138 0.000006 NO RMS Displacement 0.000984 0.000004 NO Predicted change in Energy=-4.543483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707256 5.286093 7.304926 2 9 0 -1.132359 7.895742 3.772314 3 9 0 3.826645 9.714278 3.923468 4 8 0 3.135727 5.681140 4.876509 5 1 0 3.378682 5.430295 3.959225 6 7 0 5.343943 7.384877 0.974628 7 7 0 4.511134 5.990297 2.528451 8 7 0 5.003961 7.108106 3.114858 9 7 0 2.011648 7.548819 8.469644 10 7 0 -0.429722 9.364896 15.446676 11 6 0 4.735158 6.207120 1.246625 12 6 0 5.490817 7.925100 2.170559 13 6 0 4.929934 7.265622 4.557935 14 6 0 3.523619 6.993176 5.055188 15 6 0 2.378365 8.047452 4.912979 16 6 0 1.038973 7.527192 4.554903 17 6 0 0.083661 8.359408 4.106759 18 6 0 0.279193 9.790781 4.211330 19 6 0 1.555795 10.218042 4.189986 20 6 0 2.589276 9.399907 4.374857 21 6 0 3.028559 7.621776 6.287303 22 6 0 2.277637 6.933480 7.357097 23 6 0 1.068747 5.489157 8.884002 24 6 0 1.323579 6.745822 9.352488 25 6 0 0.939907 7.292621 10.667103 26 6 0 0.265870 6.514112 11.614516 27 6 0 -0.088710 7.041864 12.843033 28 6 0 0.229280 8.369284 13.146772 29 6 0 0.903123 9.156739 12.209570 30 6 0 1.252656 8.618636 10.983017 31 6 0 -0.135645 8.920384 14.419273 32 1 0 4.449566 5.490920 0.489621 33 1 0 5.930514 8.885370 2.395658 34 1 0 0.833152 6.471970 4.670782 35 1 0 -0.576174 10.410156 4.474821 36 1 0 3.633652 8.426582 6.690817 37 1 0 0.551395 4.677166 9.372195 38 1 0 0.013484 5.482843 11.397078 39 1 0 -0.610591 6.430882 13.570263 40 1 0 1.149460 10.185564 12.445479 41 1 0 1.774540 9.222067 10.251318 42 1 0 5.268380 8.266187 4.807597 43 1 0 5.590913 6.534075 5.029377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.230012 0.000000 3 F 5.961115 5.284093 0.000000 4 O 2.844960 4.933585 4.201412 0.000000 5 H 3.742750 5.144205 4.307489 0.981509 0.000000 6 N 7.596253 7.073225 4.052649 4.796209 4.073139 7 N 5.583221 6.084976 4.035174 2.738741 1.908708 8 N 5.634240 6.221498 2.971878 2.937677 2.483855 9 N 2.563036 5.663042 5.352676 4.202666 5.167283 10 N 9.353684 11.787402 12.289144 11.747805 12.725823 11 C 6.835166 6.607443 4.504558 4.001361 3.130764 12 C 6.902276 6.814172 3.007211 4.231309 3.726190 13 C 4.674413 6.145376 2.759659 2.414798 2.476542 14 C 3.357771 4.913097 2.962603 1.379791 1.914350 15 C 3.714418 3.694498 2.419702 2.484826 2.959694 16 C 3.609952 2.337297 3.599052 2.812066 3.197819 17 C 4.723304 1.343705 3.984871 4.132885 4.411194 18 C 5.648178 2.403411 3.559934 5.048901 5.355765 19 C 5.835230 3.576828 2.341274 4.852935 5.128224 20 C 5.127058 4.059081 1.354128 3.792030 4.068627 21 C 2.869985 4.869647 3.256259 2.401644 3.216383 22 C 1.744116 5.040306 4.682102 2.908263 3.875230 23 C 1.715345 6.063487 7.075630 4.513232 5.439917 24 C 2.543723 6.204216 6.674678 4.944878 5.919573 25 C 3.989888 7.224691 7.724914 6.399177 7.376416 26 C 4.707248 8.084805 9.059381 7.370933 8.334731 27 C 6.081024 9.170401 10.101012 8.701383 9.671712 28 C 6.768873 9.484660 9.990965 9.169013 10.147286 29 C 6.299529 8.770439 8.804392 8.416537 9.385253 30 C 4.984060 7.629228 7.593621 7.033085 8.001198 31 C 8.198676 10.742489 11.246863 10.595231 11.573410 32 H 7.349190 6.907758 5.478694 4.583355 3.631613 33 H 7.408887 7.263520 2.729022 4.922657 4.571010 34 H 3.018125 2.587973 4.475717 2.443274 2.840972 35 H 6.283277 2.669295 4.491442 6.025210 6.380105 36 H 3.735077 5.613761 3.058370 3.328227 4.062553 37 H 2.445488 6.674798 8.111005 5.281849 6.153130 38 H 4.433202 8.079113 9.396812 7.232257 8.163882 39 H 6.777714 9.920578 11.114423 9.496229 10.454067 40 H 7.123289 9.256013 8.945060 9.029087 9.979906 41 H 4.917076 7.224036 6.670464 6.578720 7.519391 42 H 5.272496 6.494497 2.226489 3.351929 3.511834 43 H 4.671013 6.974003 3.801233 2.603614 2.693979 6 7 8 9 10 6 N 0.000000 7 N 2.247841 0.000000 8 N 2.184668 1.355082 0.000000 9 N 8.204044 6.631305 6.149951 0.000000 10 N 15.706555 14.236591 13.663519 7.611662 0.000000 11 C 1.353408 1.319195 2.091488 7.835156 15.436612 12 C 1.320479 2.198028 1.340227 7.205878 14.607569 13 C 3.609116 2.433239 1.453535 4.888564 12.316556 14 C 4.485308 2.892292 2.443257 3.775355 11.368245 15 C 4.974361 3.803494 3.318036 3.610123 10.980883 16 C 5.601018 4.304005 4.239162 4.033827 11.142932 17 C 6.199236 5.263674 5.172908 4.838280 11.395977 18 C 6.474281 5.931702 5.542782 5.114786 11.265742 19 C 5.719740 5.419276 4.766283 5.064388 11.462251 20 C 4.817686 4.327608 3.559586 4.530724 11.476095 21 C 5.800142 4.357605 3.772330 2.408743 9.944461 22 C 7.095204 5.403141 5.045784 1.298904 8.870336 23 C 9.188540 7.245288 7.168677 2.302816 7.767590 24 C 9.314519 7.569598 7.251517 1.377555 6.860958 25 C 10.646507 8.982615 8.578286 2.458270 5.386514 26 C 11.821687 10.042571 9.749180 3.742803 4.826621 27 C 13.057198 11.342617 10.980759 4.878015 3.505956 28 C 13.239711 11.693699 11.181568 5.072033 2.591348 29 C 12.210009 10.805932 10.184673 4.219157 3.506945 30 C 10.882493 9.434275 8.846577 2.835070 4.828204 31 C 14.599389 13.098458 12.549490 6.472259 1.157424 32 H 2.149934 2.099999 3.132812 8.594135 16.202736 33 H 2.148225 3.227029 2.129417 7.350999 14.526239 34 H 5.902727 4.283590 4.496800 4.120657 11.228703 35 H 7.513419 7.014572 6.625024 5.553619 11.022505 36 H 6.056819 4.902117 4.050137 2.562341 9.698274 37 H 10.040885 8.015029 8.055376 3.345644 7.735420 38 H 11.859974 9.956852 9.805177 4.102534 5.627257 39 H 13.964835 12.179811 11.886855 5.843135 3.487418 40 H 12.530681 11.280451 10.554071 4.847995 3.489197 41 H 10.108060 8.807721 8.113387 2.455675 5.645434 42 H 3.933710 3.308716 2.067955 4.952929 12.118809 43 H 4.150404 2.777814 2.083125 5.067176 12.360490 11 12 13 14 15 11 C 0.000000 12 C 2.091921 0.000000 13 C 3.481830 2.539501 0.000000 14 C 4.073188 3.613784 1.516314 0.000000 15 C 4.731114 4.150083 2.692177 1.563115 0.000000 16 C 5.133135 5.065802 3.899744 2.590159 1.480831 17 C 5.869339 5.759760 4.988616 3.820919 2.452137 18 C 6.441097 5.899707 5.303391 4.366348 2.817451 19 C 5.904170 4.981974 4.498553 3.875650 2.431214 20 C 4.958279 3.931020 3.172911 2.669869 1.470780 21 C 5.506556 4.806485 2.594761 1.469125 1.578835 22 C 6.626076 6.181263 3.870440 2.618171 2.687898 23 C 8.502209 8.399931 6.064606 4.790437 4.901938 24 C 8.811021 8.386696 6.021937 4.834061 4.745109 25 C 10.214090 9.659299 7.296778 6.185371 5.979036 26 C 11.294332 10.884818 8.491971 7.339428 7.191965 27 C 12.587421 12.075302 9.689153 8.584976 8.365610 28 C 12.907029 12.180243 9.853037 8.844211 8.515721 29 C 11.982108 11.106107 8.850935 7.920429 7.526427 30 C 10.617936 9.803184 7.525603 6.552751 6.199906 31 C 14.304026 13.515866 11.209117 10.236719 9.871772 32 H 1.080537 3.136079 4.464471 4.894747 5.512878 33 H 3.149949 1.079871 2.881005 4.055446 4.433596 34 H 5.198138 5.482385 4.174474 2.767315 2.220019 35 H 7.503134 6.949353 6.341311 5.368509 3.808366 36 H 5.981517 4.912563 2.752700 2.177623 2.209116 37 H 9.266581 9.317217 7.003485 5.730146 5.880583 38 H 11.218309 11.004292 8.609509 7.404169 7.362976 39 H 13.434997 13.015879 10.612080 9.482318 9.300308 40 H 12.413685 11.381171 9.221247 8.393115 7.925925 41 H 9.946841 8.988409 6.796969 5.918361 5.499290 42 H 4.147844 2.668293 1.085361 2.173948 2.900196 43 H 3.892099 3.180851 1.092846 2.117816 3.553072 16 17 18 19 20 16 C 0.000000 17 C 1.343889 0.000000 18 C 2.412290 1.448446 0.000000 19 C 2.764226 2.372473 1.346374 0.000000 20 C 2.437811 2.726284 2.348619 1.331017 0.000000 21 C 2.639812 3.737820 4.071027 3.648063 2.648049 22 C 3.120749 4.172709 4.696147 4.619523 3.882542 23 C 4.784931 5.659574 6.400096 6.680820 6.159412 24 C 4.869123 5.626610 6.065808 6.225887 5.781260 25 C 6.117501 6.701440 6.953729 7.133754 6.837648 26 C 7.173712 7.733352 8.095918 8.396823 8.132569 27 C 8.378562 8.836748 9.066322 9.363104 9.189231 28 C 8.670925 9.041191 9.047943 9.241296 9.142114 29 C 7.827376 8.183080 8.047555 8.115791 8.017791 30 C 6.523615 6.979733 6.940987 6.985360 6.787099 31 C 10.031276 10.330088 10.253379 10.449076 10.418514 32 H 5.683755 6.353978 7.052087 6.664255 5.816865 33 H 5.516717 6.114753 6.004487 4.912616 3.917377 34 H 1.081334 2.107672 3.395949 3.845313 3.427004 35 H 3.305540 2.185502 1.088442 2.159475 3.324256 36 H 3.478993 4.391390 4.388769 3.712273 2.720616 37 H 5.618423 6.442243 7.270329 7.652805 7.171515 38 H 7.214315 7.837621 8.382357 8.760308 8.443321 39 H 9.230366 9.682928 9.983499 10.345308 10.178887 40 H 8.327085 8.602617 8.289417 8.265550 8.235610 41 H 5.988556 6.431085 6.248276 6.146508 5.935336 42 H 4.300913 5.232703 5.250896 4.239630 2.941119 43 H 4.683115 5.874767 6.284084 5.527962 4.201334 21 22 23 24 25 21 C 0.000000 22 C 1.477192 0.000000 23 C 3.889958 2.424649 0.000000 24 C 3.615192 2.219691 1.365147 0.000000 25 C 4.863482 3.588125 2.539395 1.474586 0.000000 26 C 6.102341 4.727440 3.025037 2.507829 1.399283 27 C 7.282256 5.975519 4.407327 3.777049 2.419835 28 C 7.446278 6.306951 5.212586 4.269626 2.795166 29 C 6.476638 5.511684 4.953584 3.761944 2.419814 30 C 5.118329 4.127666 3.772708 2.484167 1.398546 31 C 8.821990 7.723085 6.622922 5.703539 4.229090 32 H 6.338211 7.345780 9.049617 9.481402 10.915354 33 H 5.016265 6.462915 8.790316 8.613884 9.790802 34 H 2.958886 3.084772 4.332742 4.715283 6.053159 35 H 4.904514 5.342193 6.809028 6.389683 7.096610 36 H 1.084746 2.124161 4.474066 3.904598 4.934874 37 H 4.931900 3.483028 1.079498 2.208166 2.944203 38 H 6.306783 4.853058 2.725650 2.737117 2.160190 39 H 8.228192 6.870072 5.066366 4.650787 3.402202 40 H 6.930163 6.143327 5.894648 4.629118 3.402302 41 H 4.454987 3.723875 4.037612 2.672648 2.142954 42 H 2.760723 4.149772 6.478108 6.207173 7.349647 43 H 3.054689 4.068858 6.033238 6.078179 7.347870 26 27 28 29 30 26 C 0.000000 27 C 1.383294 0.000000 28 C 2.406411 1.398364 0.000000 29 C 2.782743 2.420270 1.397318 0.000000 30 C 2.408642 2.783008 2.406514 1.384255 0.000000 31 C 3.717260 2.452666 1.433924 2.453098 3.718371 32 H 11.929523 13.251723 13.649149 12.781733 11.406761 33 H 11.076930 12.197426 12.180183 11.030012 9.782445 34 H 6.966996 8.243804 8.706715 8.002888 6.680455 35 H 8.177006 9.033824 8.945202 7.974065 6.993624 36 H 6.264368 7.322785 7.298794 6.200448 4.912129 37 H 2.912713 4.248322 5.289889 5.314225 4.315287 38 H 1.083741 2.128797 3.382240 3.866409 3.397086 39 H 2.144775 1.083754 2.154561 3.401928 3.866756 40 H 3.866625 3.402053 2.153466 1.083889 2.145858 41 H 3.386357 3.865485 3.390977 2.144385 1.082532 42 H 8.627225 9.734763 9.743972 8.639315 7.374691 43 H 8.468797 9.673116 9.899858 8.967102 7.655827 31 32 33 34 35 31 C 0.000000 32 H 15.060564 0.000000 33 H 13.467250 4.165150 0.000000 34 H 10.097840 5.614536 6.081430 0.000000 35 H 10.065068 8.083240 6.998920 4.187351 0.000000 36 H 8.612809 6.909316 4.892284 3.967852 5.154400 37 H 6.629473 9.734375 9.762990 5.040238 7.623835 38 H 4.579584 11.775037 11.296636 6.847867 8.517262 39 H 2.672828 14.056739 13.178860 9.015922 9.927883 40 H 2.673582 13.261709 11.204815 8.621876 8.158409 41 H 4.594744 10.787397 8.893642 6.292188 6.348648 42 H 11.046075 5.197834 2.576676 4.786354 6.234273 43 H 11.254247 4.795856 3.546886 4.771659 7.305101 36 37 38 39 40 36 H 0.000000 37 H 5.545108 0.000000 38 H 6.627225 2.244685 0.000000 39 H 8.326056 4.695690 2.451730 0.000000 40 H 6.510097 6.336025 4.950270 4.296575 0.000000 41 H 4.094663 4.788013 4.289042 4.949238 2.476569 42 H 2.498915 7.481081 8.875933 10.710507 8.887449 43 H 3.189488 6.906875 8.529971 10.555379 9.383946 41 42 43 41 H 0.000000 42 H 6.538709 0.000000 43 H 7.004189 1.775789 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195850 0.0637322 0.0615793 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9489535017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000739 -0.000350 0.000223 Rot= 1.000000 0.000006 0.000000 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1962. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2236 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1962. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3205 1100. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595333 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005801 -0.000000368 0.000012431 2 9 -0.000109372 -0.000065088 -0.000026327 3 9 -0.000095587 -0.000016145 0.000037830 4 8 -0.000012341 0.000021484 -0.000076058 5 1 0.000002089 -0.000006386 0.000060820 6 7 -0.000016572 0.000005832 -0.000130285 7 7 -0.000034879 0.000033815 0.000039591 8 7 0.000083824 -0.000056844 -0.000104205 9 7 -0.000015339 -0.000001010 0.000027991 10 7 0.000025833 -0.000065193 -0.000145394 11 6 0.000026303 -0.000030518 0.000052359 12 6 -0.000057381 0.000012271 0.000190616 13 6 -0.000100023 0.000017445 0.000020843 14 6 0.000127100 -0.000019911 -0.000046255 15 6 -0.000072183 0.000013780 0.000095143 16 6 -0.000033465 0.000013729 -0.000015881 17 6 0.000168112 0.000079868 0.000040016 18 6 -0.000037190 -0.000033203 -0.000007811 19 6 -0.000022365 0.000028576 -0.000005394 20 6 0.000144836 0.000016153 -0.000051842 21 6 -0.000033962 -0.000015991 -0.000035256 22 6 0.000003836 -0.000037833 -0.000015661 23 6 0.000003774 0.000046120 0.000003440 24 6 0.000008224 0.000008178 -0.000006851 25 6 0.000013451 0.000042664 0.000010065 26 6 0.000014683 0.000011054 -0.000042855 27 6 -0.000004162 0.000037876 0.000035094 28 6 -0.000021449 -0.000031445 -0.000004607 29 6 -0.000012616 0.000037586 0.000050756 30 6 -0.000006797 -0.000103963 -0.000041215 31 6 -0.000011803 0.000074231 0.000147318 32 1 0.000001598 0.000002524 -0.000012016 33 1 0.000016075 0.000001556 -0.000008548 34 1 -0.000004559 -0.000007607 -0.000008758 35 1 0.000020557 0.000013995 0.000000051 36 1 0.000007945 0.000017683 -0.000008713 37 1 0.000001151 -0.000021620 -0.000015153 38 1 -0.000007053 -0.000007376 -0.000003256 39 1 0.000000352 0.000002308 -0.000002809 40 1 -0.000001860 -0.000010340 -0.000001950 41 1 0.000005499 0.000011639 -0.000006509 42 1 0.000004825 -0.000003894 0.000000282 43 1 0.000025088 -0.000015629 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190616 RMS 0.000050119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160631 RMS 0.000022873 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/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= -4.38D-07 DEPred=-4.54D-07 R= 9.65D-01 Trust test= 9.65D-01 RLast= 6.99D-03 DXMaxT set to 2.51D-01 ITU= 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00561 0.01070 0.01096 0.01167 Eigenvalues --- 0.01447 0.01514 0.01693 0.01714 0.01787 Eigenvalues --- 0.01803 0.01856 0.01977 0.02060 0.02113 Eigenvalues --- 0.02117 0.02146 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02311 Eigenvalues --- 0.02375 0.02398 0.02487 0.02518 0.02540 Eigenvalues --- 0.02564 0.02638 0.02878 0.02991 0.03490 Eigenvalues --- 0.04659 0.04927 0.05519 0.05792 0.06566 Eigenvalues --- 0.08500 0.09142 0.09268 0.11092 0.12946 Eigenvalues --- 0.13342 0.15760 0.15882 0.15978 0.15996 Eigenvalues --- 0.16000 0.16001 0.16007 0.16051 0.16171 Eigenvalues --- 0.16622 0.17695 0.17791 0.20310 0.20982 Eigenvalues --- 0.22024 0.22887 0.23029 0.23181 0.23378 Eigenvalues --- 0.23894 0.24165 0.24211 0.24623 0.24778 Eigenvalues --- 0.24991 0.25000 0.25587 0.25947 0.26830 Eigenvalues --- 0.29574 0.30352 0.30623 0.31288 0.32733 Eigenvalues --- 0.33233 0.33416 0.34486 0.34749 0.34988 Eigenvalues --- 0.35211 0.35252 0.35382 0.35424 0.35458 Eigenvalues --- 0.35475 0.35479 0.35677 0.35798 0.35878 Eigenvalues --- 0.35966 0.36094 0.36289 0.40346 0.41777 Eigenvalues --- 0.42218 0.42748 0.44047 0.46005 0.46357 Eigenvalues --- 0.47073 0.47677 0.48192 0.49096 0.49426 Eigenvalues --- 0.50172 0.51304 0.51621 0.52397 0.53481 Eigenvalues --- 0.54764 0.55500 0.56827 0.58639 0.60837 Eigenvalues --- 0.64040 0.65012 1.50656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.90305516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24061 0.12953 -0.19701 -0.33637 0.05872 RFO-DIIS coefs: 0.05576 0.03059 0.05037 -0.00738 -0.02482 Iteration 1 RMS(Cart)= 0.00099887 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29590 -0.00002 0.00014 -0.00013 0.00002 3.29592 R2 3.24153 -0.00001 -0.00006 0.00003 -0.00004 3.24150 R3 2.53923 0.00013 -0.00002 0.00015 0.00013 2.53936 R4 2.55893 -0.00010 0.00005 -0.00012 -0.00007 2.55886 R5 1.85478 -0.00005 -0.00022 0.00007 -0.00016 1.85463 R6 2.60743 -0.00001 0.00014 -0.00012 0.00002 2.60745 R7 2.55757 0.00003 0.00014 -0.00004 0.00010 2.55767 R8 2.49534 0.00010 0.00005 0.00010 0.00015 2.49549 R9 2.56073 -0.00004 -0.00004 0.00002 -0.00002 2.56071 R10 2.49292 -0.00000 -0.00006 0.00003 -0.00003 2.49289 R11 2.53266 -0.00008 -0.00004 -0.00009 -0.00013 2.53253 R12 2.74678 -0.00002 -0.00002 -0.00001 -0.00003 2.74675 R13 2.45457 0.00002 0.00003 -0.00001 0.00002 2.45459 R14 2.60320 -0.00002 0.00006 -0.00005 0.00000 2.60321 R15 2.18721 -0.00016 0.00046 -0.00041 0.00005 2.18726 R16 2.04192 0.00001 -0.00003 0.00005 0.00001 2.04193 R17 2.04066 0.00001 -0.00003 0.00004 0.00001 2.04067 R18 2.86542 -0.00007 0.00002 -0.00013 -0.00012 2.86530 R19 2.05103 -0.00000 -0.00002 0.00000 -0.00002 2.05101 R20 2.06518 0.00002 -0.00010 0.00012 0.00002 2.06520 R21 2.95386 0.00004 0.00007 0.00023 0.00030 2.95416 R22 2.77624 0.00000 -0.00002 -0.00002 -0.00005 2.77620 R23 2.79836 -0.00000 -0.00015 0.00005 -0.00009 2.79827 R24 2.77937 0.00003 -0.00004 0.00012 0.00009 2.77946 R25 2.98357 -0.00002 -0.00022 -0.00003 -0.00025 2.98332 R26 2.53958 -0.00003 0.00001 -0.00004 -0.00003 2.53955 R27 2.04342 0.00001 -0.00001 0.00003 0.00002 2.04344 R28 2.73717 -0.00002 0.00006 -0.00010 -0.00004 2.73713 R29 2.54428 0.00001 0.00005 -0.00002 0.00003 2.54430 R30 2.05686 -0.00001 -0.00003 0.00001 -0.00002 2.05684 R31 2.51526 0.00003 -0.00008 0.00006 -0.00001 2.51525 R32 2.79149 -0.00000 0.00006 -0.00004 0.00002 2.79151 R33 2.04987 0.00001 -0.00003 0.00006 0.00002 2.04990 R34 2.57975 -0.00001 0.00000 -0.00002 -0.00002 2.57973 R35 2.03996 0.00001 -0.00006 0.00006 0.00000 2.03996 R36 2.78656 -0.00000 0.00003 -0.00004 -0.00001 2.78656 R37 2.64426 -0.00001 0.00005 -0.00007 -0.00001 2.64425 R38 2.64287 -0.00006 0.00005 -0.00013 -0.00008 2.64279 R39 2.61405 0.00004 0.00002 0.00005 0.00007 2.61412 R40 2.04797 0.00001 -0.00008 0.00008 -0.00000 2.04797 R41 2.64252 -0.00003 0.00001 -0.00005 -0.00004 2.64249 R42 2.04800 -0.00000 -0.00005 0.00003 -0.00002 2.04798 R43 2.64055 -0.00001 0.00003 -0.00003 0.00000 2.64055 R44 2.70972 0.00000 -0.00007 0.00005 -0.00002 2.70970 R45 2.61586 0.00005 -0.00002 0.00009 0.00007 2.61593 R46 2.04825 -0.00001 -0.00005 0.00001 -0.00004 2.04822 R47 2.04569 0.00001 -0.00004 0.00005 0.00002 2.04571 A1 1.55318 -0.00001 -0.00003 0.00002 -0.00001 1.55316 A2 1.86968 0.00003 0.00018 -0.00006 0.00011 1.86979 A3 1.79674 -0.00004 -0.00013 0.00012 -0.00001 1.79673 A4 1.79584 -0.00001 -0.00007 0.00010 0.00003 1.79587 A5 1.90717 0.00005 0.00007 -0.00001 0.00007 1.90723 A6 2.09498 -0.00002 -0.00023 0.00016 -0.00007 2.09490 A7 2.28095 -0.00004 0.00016 -0.00016 -0.00000 2.28095 A8 1.95526 0.00000 -0.00005 0.00005 0.00000 1.95527 A9 1.99840 0.00001 0.00010 -0.00015 -0.00005 1.99835 A10 2.15902 -0.00002 -0.00001 -0.00001 -0.00002 2.15900 A11 2.12576 0.00000 -0.00009 0.00016 0.00007 2.12583 A12 1.92658 -0.00001 0.00003 -0.00006 -0.00003 1.92655 A13 2.21165 -0.00001 0.00014 -0.00010 0.00005 2.21169 A14 2.14495 0.00002 -0.00017 0.00016 -0.00001 2.14493 A15 1.93193 -0.00003 -0.00012 0.00008 -0.00004 1.93190 A16 1.88851 0.00001 0.00019 -0.00009 0.00010 1.88860 A17 1.90175 -0.00001 -0.00005 -0.00008 -0.00013 1.90162 A18 1.95996 0.00000 0.00017 -0.00012 0.00005 1.96000 A19 1.87466 0.00002 -0.00018 0.00022 0.00004 1.87470 A20 1.90632 -0.00001 -0.00002 -0.00000 -0.00003 1.90629 A21 1.97047 -0.00000 -0.00011 0.00007 -0.00004 1.97043 A22 2.00821 -0.00000 -0.00012 0.00001 -0.00011 2.00810 A23 2.00505 0.00001 0.00013 -0.00014 -0.00001 2.00505 A24 2.12763 0.00001 -0.00000 0.00018 0.00018 2.12781 A25 2.10677 0.00000 0.00025 -0.00015 0.00011 2.10688 A26 2.03502 0.00001 -0.00005 -0.00012 -0.00017 2.03486 A27 2.15128 -0.00001 -0.00037 0.00014 -0.00023 2.15105 A28 1.94368 -0.00001 0.00002 0.00001 0.00002 1.94370 A29 2.08088 0.00001 0.00023 0.00003 0.00026 2.08114 A30 2.10290 -0.00000 0.00016 -0.00004 0.00012 2.10302 A31 2.10137 0.00000 0.00017 -0.00008 0.00009 2.10146 A32 2.08185 0.00001 -0.00009 0.00008 -0.00000 2.08184 A33 2.09987 -0.00001 -0.00008 -0.00000 -0.00008 2.09979 A34 2.10903 -0.00004 -0.00002 -0.00010 -0.00012 2.10891 A35 2.07274 0.00002 0.00016 -0.00002 0.00015 2.07289 A36 2.08509 0.00003 -0.00018 0.00014 -0.00004 2.08505 A37 2.02690 -0.00001 -0.00011 0.00007 -0.00004 2.02686 A38 2.06432 0.00002 0.00004 0.00008 0.00012 2.06444 A39 2.17535 -0.00002 0.00004 -0.00013 -0.00009 2.17526 A40 2.14000 -0.00001 0.00007 -0.00004 0.00003 2.14002 A41 2.05610 0.00001 -0.00019 0.00015 -0.00004 2.05607 A42 2.11824 -0.00001 0.00012 -0.00011 0.00001 2.11826 A43 2.09982 -0.00001 0.00006 -0.00002 0.00005 2.09987 A44 2.18867 0.00000 0.00009 -0.00006 0.00004 2.18871 A45 2.02802 -0.00001 -0.00014 0.00001 -0.00013 2.02789 A46 2.14919 -0.00001 0.00001 0.00007 0.00008 2.14927 A47 1.93210 -0.00001 -0.00005 -0.00009 -0.00014 1.93196 A48 1.93892 0.00001 0.00002 0.00000 0.00002 1.93894 A49 1.98900 0.00000 0.00001 -0.00002 -0.00000 1.98899 A50 2.19529 0.00002 -0.00002 0.00004 0.00001 2.19530 A51 2.09863 -0.00002 0.00001 -0.00002 -0.00001 2.09863 A52 1.93414 0.00001 0.00005 -0.00001 0.00004 1.93418 A53 2.10095 -0.00003 -0.00004 -0.00008 -0.00012 2.10083 A54 2.24809 0.00002 -0.00001 0.00009 0.00008 2.24817 A55 1.99314 -0.00001 0.00001 -0.00004 -0.00002 1.99312 A56 2.07734 -0.00000 0.00001 -0.00001 -0.00000 2.07734 A57 2.21270 0.00001 -0.00002 0.00004 0.00003 2.21273 A58 2.12075 0.00001 -0.00002 0.00005 0.00002 2.12077 A59 2.08838 -0.00000 0.00001 -0.00001 -0.00000 2.08838 A60 2.07406 -0.00001 0.00002 -0.00003 -0.00002 2.07404 A61 2.10892 0.00001 -0.00001 0.00002 0.00001 2.10893 A62 2.10106 -0.00000 0.00007 -0.00005 0.00002 2.10108 A63 2.07320 -0.00000 -0.00006 0.00003 -0.00003 2.07318 A64 2.09068 0.00000 -0.00008 0.00006 -0.00001 2.09067 A65 2.09936 -0.00000 -0.00004 0.00002 -0.00002 2.09935 A66 2.09314 -0.00000 0.00012 -0.00009 0.00003 2.09317 A67 2.09316 -0.00001 0.00014 -0.00012 0.00002 2.09318 A68 2.09407 0.00001 -0.00007 0.00008 0.00000 2.09407 A69 2.09595 -0.00000 -0.00007 0.00004 -0.00002 2.09593 A70 2.09094 -0.00000 -0.00011 0.00007 -0.00005 2.09089 A71 2.09271 0.00000 0.00012 -0.00008 0.00004 2.09274 A72 2.09954 0.00000 -0.00000 0.00001 0.00001 2.09955 A73 2.10861 0.00001 0.00004 0.00001 0.00005 2.10866 A74 2.07561 -0.00000 0.00004 -0.00003 0.00001 2.07562 A75 2.09897 -0.00001 -0.00008 0.00002 -0.00006 2.09891 A76 3.14146 -0.00002 0.00033 -0.00027 0.00006 3.14152 A77 3.14226 -0.00002 -0.00008 -0.00023 -0.00031 3.14195 D1 0.00994 0.00001 0.00035 -0.00021 0.00014 0.01008 D2 3.12669 0.00001 0.00027 -0.00008 0.00020 3.12689 D3 -0.00879 -0.00001 -0.00032 0.00019 -0.00013 -0.00892 D4 3.13733 0.00000 -0.00008 0.00017 0.00008 3.13741 D5 -0.81358 0.00001 0.00084 -0.00008 0.00076 -0.81282 D6 1.73789 0.00003 0.00049 0.00037 0.00086 1.73875 D7 2.95976 0.00000 0.00038 0.00026 0.00064 2.96039 D8 -0.00856 0.00002 0.00007 0.00031 0.00038 -0.00818 D9 3.13381 -0.00000 -0.00005 -0.00003 -0.00008 3.13373 D10 0.00795 -0.00001 -0.00003 -0.00002 -0.00005 0.00790 D11 -3.12934 -0.00001 -0.00027 0.00006 -0.00021 -3.12954 D12 -0.00022 0.00002 0.00005 0.00041 0.00047 0.00025 D13 3.12859 -0.00000 0.00011 -0.00021 -0.00010 3.12849 D14 0.00555 -0.00002 -0.00008 -0.00045 -0.00053 0.00502 D15 -3.13680 -0.00000 0.00004 -0.00012 -0.00008 -3.13688 D16 -0.00515 -0.00001 -0.00001 -0.00025 -0.00027 -0.00542 D17 3.13233 -0.00000 0.00021 -0.00033 -0.00012 3.13221 D18 -3.13215 0.00001 -0.00007 0.00045 0.00039 -3.13176 D19 0.00533 0.00001 0.00016 0.00038 0.00053 0.00587 D20 -0.87288 -0.00000 -0.00114 0.00016 -0.00098 -0.87386 D21 -3.02742 0.00001 -0.00140 0.00033 -0.00107 -3.02849 D22 1.18490 0.00001 -0.00146 0.00043 -0.00102 1.18388 D23 2.25280 -0.00002 -0.00108 -0.00061 -0.00169 2.25111 D24 0.09826 -0.00001 -0.00134 -0.00044 -0.00179 0.09648 D25 -1.97261 -0.00001 -0.00140 -0.00034 -0.00173 -1.97434 D26 -0.00817 -0.00000 -0.00027 0.00016 -0.00011 -0.00827 D27 -3.12644 -0.00000 -0.00020 0.00004 -0.00016 -3.12660 D28 0.00115 -0.00000 0.00001 -0.00001 0.00000 0.00115 D29 -3.13973 0.00000 0.00008 -0.00008 -0.00000 -3.13973 D30 1.14648 -0.00000 -0.00043 0.00031 -0.00012 1.14637 D31 -1.35937 -0.00001 0.00000 -0.00011 -0.00011 -1.35948 D32 -2.66783 0.00000 0.00001 -0.00005 -0.00004 -2.66787 D33 -3.02396 -0.00001 -0.00015 0.00016 0.00001 -3.02395 D34 0.75337 -0.00001 0.00028 -0.00026 0.00002 0.75339 D35 -0.55509 0.00000 0.00029 -0.00019 0.00009 -0.55500 D36 -0.92777 0.00000 -0.00020 0.00023 0.00003 -0.92774 D37 2.84956 -0.00000 0.00023 -0.00019 0.00004 2.84960 D38 1.54109 0.00001 0.00024 -0.00013 0.00011 1.54120 D39 -0.04041 -0.00001 -0.00015 -0.00028 -0.00042 -0.04083 D40 -2.56502 0.00000 0.00058 -0.00034 0.00024 -2.56478 D41 2.45290 -0.00000 -0.00058 0.00017 -0.00041 2.45249 D42 -0.07172 0.00001 0.00015 0.00011 0.00026 -0.07146 D43 0.09770 0.00002 0.00026 0.00011 0.00037 0.09806 D44 2.66892 0.00001 0.00020 0.00002 0.00022 2.66914 D45 -2.35881 0.00001 -0.00010 0.00040 0.00030 -2.35851 D46 0.21242 0.00000 -0.00016 0.00031 0.00015 0.21256 D47 -2.86667 0.00001 0.00112 -0.00009 0.00103 -2.86564 D48 0.28953 0.00000 0.00093 -0.00020 0.00073 0.29026 D49 -0.27134 -0.00001 0.00035 0.00002 0.00037 -0.27098 D50 2.88486 -0.00001 0.00016 -0.00009 0.00006 2.88492 D51 2.30248 0.00000 0.00106 -0.00001 0.00105 2.30353 D52 -0.82450 -0.00000 0.00086 -0.00012 0.00075 -0.82375 D53 0.05751 -0.00000 -0.00136 -0.00007 -0.00142 0.05609 D54 3.05717 -0.00001 -0.00136 0.00012 -0.00124 3.05593 D55 -2.49510 0.00000 -0.00065 -0.00008 -0.00073 -2.49584 D56 0.50456 -0.00000 -0.00065 0.00010 -0.00055 0.50401 D57 1.22240 -0.00001 -0.00139 -0.00009 -0.00148 1.22092 D58 -2.06112 -0.00001 -0.00139 0.00009 -0.00130 -2.06242 D59 -0.20609 -0.00001 -0.00034 -0.00014 -0.00048 -0.20657 D60 -2.56094 -0.00000 -0.00031 -0.00011 -0.00042 -2.56135 D61 2.31536 -0.00000 0.00039 -0.00015 0.00025 2.31561 D62 -0.03949 0.00000 0.00042 -0.00011 0.00031 -0.03918 D63 3.13511 -0.00000 -0.00010 -0.00010 -0.00020 3.13491 D64 -0.20197 0.00000 -0.00033 0.00008 -0.00025 -0.20222 D65 -0.02125 0.00000 0.00010 0.00001 0.00011 -0.02114 D66 2.92486 0.00000 -0.00013 0.00019 0.00006 2.92492 D67 -2.84090 -0.00000 0.00029 -0.00012 0.00018 -2.84072 D68 0.48639 0.00000 0.00044 -0.00021 0.00023 0.48661 D69 0.49211 0.00000 0.00054 -0.00028 0.00025 0.49236 D70 -2.46379 0.00001 0.00068 -0.00038 0.00030 -2.46349 D71 -0.26428 0.00000 -0.00090 0.00046 -0.00044 -0.26473 D72 2.67838 0.00001 -0.00105 0.00058 -0.00047 2.67791 D73 2.75022 -0.00000 0.00094 -0.00014 0.00080 2.75102 D74 -0.24431 0.00000 0.00096 -0.00035 0.00061 -0.24369 D75 -0.10325 -0.00001 0.00025 -0.00013 0.00013 -0.10312 D76 3.01207 -0.00001 0.00017 0.00001 0.00018 3.01226 D77 1.23212 0.00001 0.00041 0.00002 0.00043 1.23255 D78 -1.93575 0.00001 0.00034 0.00015 0.00049 -1.93526 D79 -2.69885 0.00000 0.00036 -0.00005 0.00031 -2.69854 D80 0.41648 0.00000 0.00028 0.00009 0.00037 0.41684 D81 0.00635 0.00001 0.00025 -0.00015 0.00010 0.00646 D82 -3.13602 0.00000 0.00017 -0.00006 0.00011 -3.13591 D83 -3.14025 -0.00000 -0.00001 -0.00012 -0.00014 -3.14038 D84 0.00057 -0.00000 -0.00009 -0.00004 -0.00013 0.00043 D85 -3.11709 -0.00001 -0.00100 -0.00034 -0.00135 -3.11844 D86 0.02454 -0.00001 -0.00101 -0.00031 -0.00132 0.02323 D87 0.02531 -0.00001 -0.00092 -0.00043 -0.00135 0.02396 D88 -3.11624 -0.00001 -0.00092 -0.00040 -0.00132 -3.11756 D89 -3.14032 -0.00000 -0.00004 -0.00000 -0.00004 -3.14036 D90 0.00292 -0.00000 -0.00010 -0.00002 -0.00012 0.00280 D91 0.00123 -0.00000 -0.00003 -0.00004 -0.00007 0.00116 D92 -3.13871 -0.00000 -0.00010 -0.00005 -0.00015 -3.13886 D93 3.14083 -0.00000 0.00003 -0.00001 0.00002 3.14085 D94 -0.00057 0.00000 0.00002 0.00002 0.00004 -0.00054 D95 -0.00072 0.00000 0.00002 0.00003 0.00005 -0.00067 D96 3.14106 0.00000 0.00002 0.00005 0.00007 3.14113 D97 -0.00087 0.00000 0.00002 0.00002 0.00004 -0.00083 D98 -3.14156 0.00000 -0.00001 0.00001 0.00000 -3.14156 D99 3.13910 0.00000 0.00008 0.00004 0.00012 3.13921 D100 -0.00160 0.00000 0.00005 0.00003 0.00008 -0.00152 D101 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D102 -3.14100 0.00000 -0.00002 0.00001 -0.00002 -3.14102 D103 3.14068 0.00000 0.00004 0.00001 0.00005 3.14073 D104 -0.00030 0.00000 0.00001 0.00001 0.00002 -0.00028 D105 0.00051 -0.00000 -0.00001 -0.00002 -0.00004 0.00048 D106 -3.14151 -0.00000 0.00000 -0.00002 -0.00001 -3.14152 D107 3.14150 -0.00000 0.00001 -0.00002 -0.00001 3.14149 D108 -0.00052 -0.00000 0.00003 -0.00001 0.00001 -0.00051 D109 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D110 3.14127 -0.00000 0.00001 -0.00002 -0.00002 3.14125 D111 -3.14130 -0.00000 -0.00001 -0.00000 -0.00002 -3.14132 D112 0.00010 -0.00000 -0.00001 -0.00003 -0.00004 0.00007 Item Value Threshold Converged? Maximum Force 0.000161 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.005312 0.000006 NO RMS Displacement 0.000999 0.000004 NO Predicted change in Energy=-2.759460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708084 5.285788 7.305371 2 9 0 -1.131845 7.894999 3.770917 3 9 0 3.826988 9.714710 3.925008 4 8 0 3.135678 5.681323 4.876408 5 1 0 3.379118 5.430310 3.959387 6 7 0 5.342236 7.385480 0.974489 7 7 0 4.511818 5.989905 2.528691 8 7 0 5.003790 7.108190 3.114877 9 7 0 2.011844 7.548742 8.469835 10 7 0 -0.430083 9.365185 15.446572 11 6 0 4.735198 6.206831 1.246787 12 6 0 5.489045 7.925867 2.170441 13 6 0 4.929925 7.265668 4.557949 14 6 0 3.523683 6.993315 5.055269 15 6 0 2.378239 8.047664 4.913416 16 6 0 1.039068 7.527246 4.554941 17 6 0 0.083917 8.359141 4.105906 18 6 0 0.279196 9.790554 4.210133 19 6 0 1.555775 10.217950 4.189157 20 6 0 2.589269 9.400094 4.375151 21 6 0 3.028641 7.621784 6.287428 22 6 0 2.277991 6.933353 7.357343 23 6 0 1.069356 5.488944 8.884326 24 6 0 1.323906 6.745686 9.352731 25 6 0 0.940088 7.292530 10.667280 26 6 0 0.264772 6.514483 11.614150 27 6 0 -0.089889 7.042289 12.842662 28 6 0 0.229285 8.369296 13.146876 29 6 0 0.904359 9.156329 12.210204 30 6 0 1.253961 8.618120 10.983674 31 6 0 -0.135712 8.920459 14.419316 32 1 0 4.450104 5.490313 0.489887 33 1 0 5.927703 8.886644 2.395416 34 1 0 0.833281 6.472023 4.670971 35 1 0 -0.576267 10.409978 4.473150 36 1 0 3.633777 8.426619 6.690855 37 1 0 0.552264 4.676792 9.372534 38 1 0 0.011348 5.483555 11.396308 39 1 0 -0.612762 6.431648 13.569449 40 1 0 1.151609 10.184836 12.446457 41 1 0 1.776787 9.221244 10.252379 42 1 0 5.268549 8.266137 4.807712 43 1 0 5.590904 6.533969 5.029183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231209 0.000000 3 F 5.960869 5.284422 0.000000 4 O 2.845054 4.932973 4.201343 0.000000 5 H 3.742840 5.143831 4.307882 0.981427 0.000000 6 N 7.595778 7.070598 4.053006 4.795625 4.072608 7 N 5.583312 6.084689 4.036442 2.738752 1.908676 8 N 5.634099 6.220569 2.972393 2.937479 2.483553 9 N 2.563046 5.664142 5.351786 4.202733 5.167333 10 N 9.353737 11.788760 12.287850 11.747930 12.725906 11 C 6.835070 6.606311 4.505877 4.001097 3.130517 12 C 6.901680 6.811656 3.006808 4.230670 3.725576 13 C 4.674239 6.144961 2.759510 2.414724 2.476251 14 C 3.357828 4.912895 2.962343 1.379805 1.914377 15 C 3.714636 3.694496 2.419683 2.484885 2.960148 16 C 3.610620 2.337264 3.599210 2.811857 3.198071 17 C 4.724404 1.343773 3.985081 4.132508 4.411107 18 C 5.649349 2.403556 3.560038 5.048682 5.355755 19 C 5.836113 3.576917 2.341246 4.852771 5.128242 20 C 5.127397 4.059200 1.354090 3.791976 4.068895 21 C 2.870010 4.870022 3.255568 2.401629 3.216390 22 C 1.744124 5.041250 4.681480 2.908305 3.875270 23 C 1.715327 6.064762 7.075060 4.513325 5.439988 24 C 2.543733 6.205504 6.673882 4.944982 5.919651 25 C 3.989895 7.226043 7.723949 6.399281 7.376487 26 C 4.707272 8.085336 9.058352 7.371120 8.334865 27 C 6.081085 9.171115 10.099917 8.701592 9.671870 28 C 6.768903 9.486108 9.989817 9.169130 10.147366 29 C 6.299559 8.772608 8.803296 8.416591 9.385288 30 C 4.984032 7.631438 7.592611 7.033088 8.001190 31 C 8.198697 10.743940 11.245636 10.595333 11.573473 32 H 7.349240 6.906940 5.480316 4.583205 3.631534 33 H 7.408037 7.260343 2.727334 4.921871 4.570288 34 H 3.018692 2.587794 4.475909 2.443040 2.841268 35 H 6.284669 2.669630 4.491381 6.025059 6.380135 36 H 3.735069 5.614251 3.057192 3.328208 4.062467 37 H 2.445395 6.676166 8.110485 5.281880 6.153134 38 H 4.433260 8.078895 9.395856 7.232541 8.164099 39 H 6.777757 9.920790 11.113286 9.496459 10.454237 40 H 7.123279 9.258645 8.943923 9.029053 9.979863 41 H 4.917051 7.226924 6.669517 6.578654 7.519335 42 H 5.272351 6.494439 2.226125 3.351883 3.511626 43 H 4.670683 6.973593 3.801016 2.603552 2.693422 6 7 8 9 10 6 N 0.000000 7 N 2.247836 0.000000 8 N 2.184650 1.355069 0.000000 9 N 8.203559 6.631518 6.149910 0.000000 10 N 15.706053 14.236803 13.663517 7.611658 0.000000 11 C 1.353460 1.319179 2.091495 7.835164 15.436620 12 C 1.320558 2.198013 1.340159 7.205242 14.606963 13 C 3.609091 2.433161 1.453517 4.888576 12.316646 14 C 4.484829 2.892549 2.443160 3.775370 11.368255 15 C 4.973823 3.804398 3.318264 3.609887 10.980433 16 C 5.599731 4.304543 4.238916 4.033998 11.142892 17 C 6.197073 5.263761 5.172249 4.839165 11.396799 18 C 6.472106 5.931885 5.542242 5.115940 11.266835 19 C 5.717890 5.419566 4.765867 5.065261 11.462994 20 C 4.816845 4.328394 3.559638 4.530713 11.475804 21 C 5.799645 4.357860 3.772276 2.408757 9.944453 22 C 7.094705 5.403328 5.045697 1.298913 8.870350 23 C 9.188029 7.245385 7.168561 2.302792 7.767666 24 C 9.314035 7.569776 7.251467 1.377557 6.860988 25 C 10.646020 8.982801 8.578254 2.458266 5.386548 26 C 11.821238 10.042815 9.749278 3.742815 4.826675 27 C 13.056772 11.342893 10.980879 4.878052 3.505984 28 C 13.239228 11.693906 11.181560 5.072035 2.591364 29 C 12.209502 10.806095 10.184555 4.219149 3.506913 30 C 10.881966 9.434399 8.846415 2.835021 4.828206 31 C 14.598885 13.098650 12.549467 6.472243 1.157450 32 H 2.149976 2.100029 3.132837 8.594289 16.202879 33 H 2.148325 3.227010 2.129352 7.350000 14.525258 34 H 5.901615 4.284091 4.496585 4.120643 11.228538 35 H 7.511118 7.014739 6.624481 5.555041 11.024018 36 H 6.056372 4.902259 4.050038 2.562441 9.698373 37 H 10.040318 8.015018 8.055187 3.345644 7.735630 38 H 11.859595 9.957171 9.805408 4.102588 5.627304 39 H 13.964412 12.180098 11.887028 5.843160 3.487493 40 H 12.530116 11.280537 10.553835 4.847940 3.489165 41 H 10.107507 8.807798 8.113105 2.455602 5.645408 42 H 3.933775 3.308747 2.068001 4.952972 12.118897 43 H 4.150596 2.777210 2.083027 5.067299 12.360828 11 12 13 14 15 11 C 0.000000 12 C 2.092010 0.000000 13 C 3.481788 2.539423 0.000000 14 C 4.073188 3.613105 1.516252 0.000000 15 C 4.731606 4.149200 2.692393 1.563272 0.000000 16 C 5.133104 5.064289 3.899641 2.590120 1.480783 17 C 5.868681 5.757530 4.988369 3.820833 2.452142 18 C 6.440531 5.897450 5.303330 4.366406 2.817490 19 C 5.903841 4.979906 4.498540 3.875705 2.431283 20 C 4.958689 3.929731 3.172989 2.669884 1.470826 21 C 5.506586 4.805791 2.594763 1.469100 1.578703 22 C 6.626054 6.180606 3.870373 2.618184 2.687846 23 C 8.502104 8.399315 6.064510 4.790463 4.901872 24 C 8.810993 8.386089 6.021934 4.834099 4.744922 25 C 10.214073 9.658695 7.296811 6.185399 5.978750 26 C 11.294316 10.884331 8.492226 7.339530 7.191468 27 C 12.587445 12.074830 9.689422 8.585091 8.365128 28 C 12.907038 12.179648 9.853105 8.844234 8.515357 29 C 11.982127 11.105413 8.850807 7.920390 7.526258 30 C 10.617923 9.802460 7.525409 6.552680 6.199794 31 C 14.304022 13.515252 11.209173 10.236720 9.871365 32 H 1.080544 3.136173 4.464442 4.894894 5.513645 33 H 3.150050 1.079874 2.880915 4.054482 4.432032 34 H 5.198107 5.481099 4.174343 2.767254 2.219982 35 H 7.502501 6.947034 6.341296 5.368617 3.808342 36 H 5.981510 4.911915 2.752652 2.177527 2.208908 37 H 9.266376 9.316567 7.003315 5.730129 5.880535 38 H 11.218318 11.003939 8.609964 7.404367 7.362386 39 H 13.435000 13.015457 10.612450 9.482453 9.299704 40 H 12.413671 11.380368 9.220942 8.392985 7.925833 41 H 9.946837 8.987579 6.796550 5.918215 5.499414 42 H 4.147938 2.668258 1.085350 2.173918 2.900482 43 H 3.891757 3.181220 1.092858 2.117801 3.553294 16 17 18 19 20 16 C 0.000000 17 C 1.343874 0.000000 18 C 2.412232 1.448427 0.000000 19 C 2.764177 2.372439 1.346388 0.000000 20 C 2.437829 2.726328 2.348643 1.331011 0.000000 21 C 2.639857 3.738199 4.071629 3.648582 2.648063 22 C 3.121072 4.173568 4.697202 4.620343 3.882676 23 C 4.785307 5.660602 6.401272 6.681670 6.159537 24 C 4.869369 5.627609 6.067038 6.226787 5.781292 25 C 6.117644 6.702411 6.954973 7.134650 6.837581 26 C 7.173398 7.733640 8.096438 8.397194 8.132229 27 C 8.378308 8.837150 9.066959 9.363556 9.188900 28 C 8.670994 9.042144 9.049190 9.242176 9.141949 29 C 7.827841 8.184637 8.049484 8.117178 8.017880 30 C 6.524170 6.981387 6.943027 6.986845 6.787276 31 C 10.031303 10.331009 10.254591 10.449917 10.418293 32 H 5.684094 6.353688 7.051863 6.664254 5.817591 33 H 5.514550 6.111781 6.001323 4.909545 3.915114 34 H 1.081344 2.107619 3.395884 3.845271 3.427040 35 H 3.305472 2.185554 1.088431 2.159428 3.324167 36 H 3.479010 4.391813 4.389478 3.712877 2.720504 37 H 5.618831 6.443323 7.271555 7.653683 7.171667 38 H 7.213680 7.837361 8.382309 8.760296 8.442844 39 H 9.229855 9.682935 9.983718 10.345459 10.178399 40 H 8.327753 8.604529 8.291778 8.267252 8.235816 41 H 5.989546 6.433363 6.251050 6.148572 5.935818 42 H 4.300972 5.232742 5.251151 4.239915 2.941345 43 H 4.683024 5.874572 6.284141 5.528076 4.201458 21 22 23 24 25 21 C 0.000000 22 C 1.477203 0.000000 23 C 3.889947 2.424623 0.000000 24 C 3.615211 2.219701 1.365136 0.000000 25 C 4.863493 3.588130 2.539401 1.474583 0.000000 26 C 6.102381 4.727464 3.025065 2.507835 1.399275 27 C 7.282317 5.975572 4.407397 3.777090 2.419868 28 C 7.446287 6.306966 5.212626 4.269642 2.795185 29 C 6.476625 5.511692 4.953624 3.761964 2.419842 30 C 5.118291 4.127633 3.772676 2.484125 1.398503 31 C 8.821978 7.723084 6.622959 5.703543 4.229098 32 H 6.338391 7.345909 9.049645 9.481512 10.915472 33 H 5.015196 6.461923 8.789417 8.612948 9.789854 34 H 2.958798 3.084900 4.332960 4.715345 6.053129 35 H 4.905200 5.343433 6.810516 6.391245 7.098244 36 H 1.084759 2.124194 4.474092 3.904692 4.934985 37 H 4.931866 3.482987 1.079501 2.208199 2.944293 38 H 6.306881 4.853126 2.725704 2.737150 2.160192 39 H 8.228248 6.870111 5.066417 4.650808 3.402212 40 H 6.930088 6.143286 5.894654 4.629102 3.402300 41 H 4.454913 3.723827 4.037584 2.672612 2.142929 42 H 2.760786 4.149742 6.478025 6.207187 7.349695 43 H 3.054786 4.068811 6.033125 6.078253 7.348037 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406417 1.398344 0.000000 29 C 2.782751 2.420268 1.397319 0.000000 30 C 2.408586 2.782987 2.406516 1.384292 0.000000 31 C 3.717266 2.452643 1.433913 2.453072 3.718365 32 H 11.929591 13.251838 13.649294 12.781933 11.406931 33 H 11.076145 12.196639 12.179224 11.028906 9.781316 34 H 6.966544 8.243421 8.706631 8.003161 6.680788 35 H 8.177781 9.034746 8.946889 7.976584 6.996243 36 H 6.264606 7.323031 7.298908 6.200436 4.912076 37 H 2.912834 4.248497 5.290043 5.314376 4.315347 38 H 1.083740 2.128812 3.382231 3.866415 3.397036 39 H 2.144790 1.083743 2.154551 3.401925 3.866723 40 H 3.866615 3.402043 2.153475 1.083870 2.145882 41 H 3.386320 3.865474 3.390972 2.144393 1.082542 42 H 8.627495 9.735044 9.744048 8.639182 7.374504 43 H 8.469348 9.673689 9.900117 8.967025 7.655633 31 32 33 34 35 31 C 0.000000 32 H 15.060697 0.000000 33 H 13.466266 4.165262 0.000000 34 H 10.097724 5.614857 6.079612 0.000000 35 H 10.066726 8.082938 6.995652 4.187296 0.000000 36 H 8.612899 6.909435 4.891269 3.967765 5.155231 37 H 6.629632 9.734289 9.762088 5.040488 7.625416 38 H 4.579575 11.775085 11.296032 6.847102 8.517339 39 H 2.672832 14.056801 13.178152 9.015297 9.928298 40 H 2.673578 13.261907 11.203562 8.622326 8.161487 41 H 4.594724 10.787619 8.892352 6.292896 6.352121 42 H 11.046135 5.197948 2.576565 4.786350 6.234570 43 H 11.254513 4.795399 3.547569 4.771492 7.305246 36 37 38 39 40 36 H 0.000000 37 H 5.545117 0.000000 38 H 6.627587 2.244798 0.000000 39 H 8.326347 4.695839 2.451721 0.000000 40 H 6.509949 6.336147 4.950258 4.296573 0.000000 41 H 4.094422 4.788071 4.289017 4.949216 2.476557 42 H 2.498892 7.480931 8.876403 10.710892 8.887127 43 H 3.189612 6.906641 8.530832 10.556139 9.383609 41 42 43 41 H 0.000000 42 H 6.538274 0.000000 43 H 7.003621 1.775773 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195737 0.0637320 0.0615797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9393000716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.001096 -0.000567 0.000363 Rot= 1.000000 0.000010 0.000000 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2684 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1153 255. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595362 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 0.000017862 -0.000005639 2 9 -0.000069484 -0.000033557 -0.000012927 3 9 -0.000062516 -0.000009608 0.000018777 4 8 -0.000020964 0.000047544 0.000001817 5 1 0.000015388 -0.000023741 -0.000004605 6 7 0.000013946 -0.000012479 -0.000071257 7 7 0.000012461 -0.000022966 0.000055304 8 7 0.000031192 -0.000050456 -0.000070624 9 7 -0.000014893 -0.000005777 0.000014709 10 7 0.000051901 -0.000095702 -0.000197907 11 6 -0.000009660 0.000068603 0.000033519 12 6 -0.000034323 -0.000004632 0.000082275 13 6 -0.000072693 0.000013136 0.000016922 14 6 0.000076828 -0.000049571 -0.000030552 15 6 -0.000040493 0.000034049 0.000048285 16 6 -0.000021700 -0.000020084 -0.000012539 17 6 0.000111111 0.000073821 0.000031535 18 6 -0.000030492 -0.000048895 -0.000023695 19 6 -0.000023099 0.000041787 0.000015771 20 6 0.000105040 -0.000009073 -0.000027384 21 6 -0.000022429 -0.000006146 -0.000009830 22 6 0.000002733 -0.000032846 -0.000003938 23 6 0.000006848 0.000019353 0.000014125 24 6 0.000005702 0.000013737 -0.000013828 25 6 0.000003733 0.000020911 0.000007697 26 6 0.000001984 0.000013962 -0.000008957 27 6 0.000008476 0.000014873 -0.000008174 28 6 -0.000008492 -0.000018294 0.000000420 29 6 -0.000008644 -0.000000178 0.000018581 30 6 -0.000000087 -0.000044119 -0.000015839 31 6 -0.000049166 0.000112535 0.000204381 32 1 0.000004259 0.000004074 -0.000005226 33 1 0.000011413 -0.000000917 -0.000017581 34 1 -0.000002542 -0.000001803 -0.000003931 35 1 0.000009463 0.000013101 -0.000002996 36 1 0.000005293 0.000010014 -0.000003368 37 1 0.000001061 -0.000015593 -0.000007325 38 1 -0.000006587 -0.000008684 -0.000004798 39 1 -0.000003268 -0.000000815 0.000002917 40 1 0.000000243 0.000000414 0.000001367 41 1 0.000002658 0.000006379 -0.000003541 42 1 0.000004609 -0.000001047 -0.000004419 43 1 0.000014786 -0.000009171 0.000002476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204381 RMS 0.000041417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225580 RMS 0.000019655 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-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= -2.87D-07 DEPred=-2.76D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.24D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00524 0.01050 0.01081 0.01167 Eigenvalues --- 0.01447 0.01511 0.01648 0.01713 0.01785 Eigenvalues --- 0.01803 0.01855 0.01963 0.02068 0.02113 Eigenvalues --- 0.02118 0.02154 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02317 Eigenvalues --- 0.02396 0.02453 0.02500 0.02523 0.02541 Eigenvalues --- 0.02577 0.02672 0.02920 0.03311 0.03874 Eigenvalues --- 0.04666 0.05006 0.05486 0.05850 0.06585 Eigenvalues --- 0.08545 0.09031 0.09236 0.11071 0.12829 Eigenvalues --- 0.13245 0.15563 0.15844 0.15984 0.15995 Eigenvalues --- 0.16000 0.16001 0.16007 0.16063 0.16132 Eigenvalues --- 0.16555 0.17772 0.17924 0.20281 0.20977 Eigenvalues --- 0.22017 0.22784 0.23013 0.23173 0.23374 Eigenvalues --- 0.23978 0.24118 0.24174 0.24620 0.24795 Eigenvalues --- 0.24993 0.25003 0.25448 0.25929 0.26929 Eigenvalues --- 0.29296 0.30281 0.30691 0.30981 0.32532 Eigenvalues --- 0.33244 0.33630 0.34356 0.34742 0.34997 Eigenvalues --- 0.35209 0.35262 0.35347 0.35394 0.35449 Eigenvalues --- 0.35476 0.35494 0.35656 0.35802 0.35889 Eigenvalues --- 0.35957 0.36114 0.36402 0.40377 0.41893 Eigenvalues --- 0.42168 0.42758 0.44480 0.45979 0.46103 Eigenvalues --- 0.46454 0.47155 0.48060 0.49028 0.49442 Eigenvalues --- 0.49949 0.50500 0.51889 0.52339 0.53333 Eigenvalues --- 0.54743 0.55840 0.56489 0.58718 0.61573 Eigenvalues --- 0.64915 0.65636 1.52225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.07720280D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53036 -0.06434 -0.25623 -0.28265 -0.07103 RFO-DIIS coefs: 0.10484 0.05614 0.01977 -0.02538 -0.01148 Iteration 1 RMS(Cart)= 0.00115458 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29592 -0.00002 0.00005 -0.00009 -0.00005 3.29587 R2 3.24150 0.00000 -0.00003 0.00001 -0.00002 3.24148 R3 2.53936 0.00008 0.00015 0.00004 0.00019 2.53955 R4 2.55886 -0.00007 -0.00009 -0.00003 -0.00012 2.55874 R5 1.85463 0.00001 -0.00018 0.00010 -0.00008 1.85454 R6 2.60745 -0.00002 0.00003 -0.00006 -0.00003 2.60742 R7 2.55767 -0.00001 0.00011 -0.00006 0.00005 2.55772 R8 2.49549 0.00002 0.00020 -0.00007 0.00013 2.49562 R9 2.56071 -0.00004 -0.00001 -0.00005 -0.00007 2.56064 R10 2.49289 0.00002 -0.00003 0.00003 -0.00000 2.49289 R11 2.53253 -0.00002 -0.00017 0.00006 -0.00012 2.53242 R12 2.74675 -0.00000 -0.00008 0.00005 -0.00003 2.74672 R13 2.45459 0.00001 0.00003 -0.00001 0.00002 2.45461 R14 2.60321 -0.00002 -0.00005 0.00003 -0.00002 2.60318 R15 2.18726 -0.00023 0.00001 -0.00009 -0.00008 2.18719 R16 2.04193 -0.00000 0.00003 -0.00002 0.00001 2.04194 R17 2.04067 0.00000 0.00002 -0.00002 0.00000 2.04067 R18 2.86530 -0.00003 -0.00018 0.00002 -0.00016 2.86514 R19 2.05101 0.00000 -0.00002 0.00001 -0.00002 2.05100 R20 2.06520 0.00002 0.00005 -0.00001 0.00004 2.06524 R21 2.95416 0.00004 0.00035 0.00006 0.00041 2.95457 R22 2.77620 0.00001 -0.00001 -0.00004 -0.00005 2.77615 R23 2.79827 0.00001 -0.00012 0.00002 -0.00010 2.79817 R24 2.77946 0.00001 0.00009 -0.00006 0.00003 2.77949 R25 2.98332 -0.00001 -0.00019 -0.00002 -0.00021 2.98311 R26 2.53955 -0.00001 -0.00005 0.00003 -0.00002 2.53953 R27 2.04344 0.00000 0.00003 -0.00001 0.00002 2.04346 R28 2.73713 -0.00003 -0.00005 -0.00008 -0.00013 2.73700 R29 2.54430 0.00001 0.00005 0.00004 0.00009 2.54439 R30 2.05684 -0.00000 -0.00002 0.00002 -0.00001 2.05683 R31 2.51525 0.00004 0.00000 0.00008 0.00008 2.51533 R32 2.79151 -0.00000 0.00005 -0.00004 0.00001 2.79152 R33 2.04990 0.00001 0.00004 -0.00001 0.00003 2.04993 R34 2.57973 -0.00000 -0.00001 -0.00000 -0.00001 2.57972 R35 2.03996 0.00001 -0.00000 0.00002 0.00002 2.03998 R36 2.78656 -0.00000 0.00000 -0.00001 -0.00001 2.78655 R37 2.64425 -0.00001 -0.00002 0.00000 -0.00002 2.64422 R38 2.64279 -0.00003 -0.00014 0.00005 -0.00009 2.64270 R39 2.61412 0.00001 0.00013 -0.00008 0.00005 2.61417 R40 2.04797 0.00001 -0.00000 0.00002 0.00002 2.04799 R41 2.64249 -0.00001 -0.00007 0.00004 -0.00003 2.64245 R42 2.04798 0.00000 -0.00003 0.00002 -0.00001 2.04797 R43 2.64055 -0.00001 -0.00001 -0.00000 -0.00001 2.64054 R44 2.70970 0.00001 -0.00003 0.00004 0.00001 2.70971 R45 2.61593 0.00002 0.00012 -0.00005 0.00007 2.61600 R46 2.04822 0.00000 -0.00005 0.00003 -0.00002 2.04820 R47 2.04571 0.00001 0.00003 -0.00001 0.00002 2.04573 A1 1.55316 -0.00000 -0.00009 0.00009 -0.00001 1.55315 A2 1.86979 0.00003 0.00020 -0.00001 0.00018 1.86998 A3 1.79673 -0.00004 0.00005 -0.00016 -0.00011 1.79662 A4 1.79587 -0.00004 0.00014 -0.00023 -0.00009 1.79578 A5 1.90723 0.00003 0.00003 0.00010 0.00012 1.90736 A6 2.09490 -0.00000 -0.00004 -0.00003 -0.00007 2.09483 A7 2.28095 -0.00003 0.00001 -0.00007 -0.00006 2.28089 A8 1.95527 0.00000 0.00001 0.00000 0.00001 1.95527 A9 1.99835 0.00004 -0.00017 0.00026 0.00009 1.99844 A10 2.15900 -0.00003 0.00003 -0.00014 -0.00011 2.15890 A11 2.12583 -0.00001 0.00014 -0.00012 0.00002 2.12585 A12 1.92655 0.00001 -0.00005 0.00003 -0.00002 1.92653 A13 2.21169 -0.00002 0.00008 -0.00014 -0.00006 2.21163 A14 2.14493 0.00002 -0.00003 0.00010 0.00008 2.14501 A15 1.93190 0.00000 -0.00012 0.00008 -0.00005 1.93185 A16 1.88860 -0.00001 0.00017 -0.00013 0.00004 1.88864 A17 1.90162 -0.00000 -0.00019 0.00010 -0.00009 1.90153 A18 1.96000 0.00000 0.00003 0.00002 0.00005 1.96005 A19 1.87470 0.00001 0.00011 -0.00004 0.00007 1.87477 A20 1.90629 -0.00000 0.00000 -0.00003 -0.00003 1.90627 A21 1.97043 0.00000 -0.00011 0.00013 0.00002 1.97044 A22 2.00810 -0.00001 -0.00020 0.00006 -0.00014 2.00796 A23 2.00505 -0.00000 0.00022 -0.00020 0.00002 2.00507 A24 2.12781 0.00001 0.00019 -0.00007 0.00012 2.12793 A25 2.10688 0.00000 0.00008 0.00001 0.00008 2.10696 A26 2.03486 -0.00000 -0.00020 -0.00002 -0.00022 2.03464 A27 2.15105 0.00000 -0.00024 0.00002 -0.00022 2.15084 A28 1.94370 -0.00000 0.00002 0.00005 0.00007 1.94377 A29 2.08114 0.00000 0.00028 -0.00004 0.00024 2.08137 A30 2.10302 -0.00000 0.00014 -0.00003 0.00011 2.10313 A31 2.10146 -0.00001 0.00005 -0.00003 0.00001 2.10147 A32 2.08184 0.00001 0.00003 0.00001 0.00004 2.08189 A33 2.09979 0.00000 -0.00008 0.00002 -0.00005 2.09974 A34 2.10891 -0.00002 -0.00016 -0.00000 -0.00016 2.10875 A35 2.07289 -0.00000 0.00016 -0.00007 0.00009 2.07298 A36 2.08505 0.00003 -0.00004 0.00010 0.00006 2.08512 A37 2.02686 -0.00000 0.00002 0.00005 0.00008 2.02694 A38 2.06444 0.00001 0.00012 -0.00003 0.00010 2.06454 A39 2.17526 -0.00001 -0.00012 -0.00005 -0.00017 2.17508 A40 2.14002 -0.00001 -0.00012 -0.00000 -0.00012 2.13990 A41 2.05607 0.00001 -0.00002 -0.00003 -0.00005 2.05601 A42 2.11826 -0.00001 -0.00005 0.00000 -0.00004 2.11821 A43 2.09987 -0.00001 0.00011 0.00002 0.00013 2.09999 A44 2.18871 -0.00000 0.00016 -0.00011 0.00005 2.18876 A45 2.02789 -0.00000 -0.00009 -0.00005 -0.00014 2.02775 A46 2.14927 -0.00001 0.00008 -0.00003 0.00005 2.14932 A47 1.93196 -0.00000 -0.00024 0.00007 -0.00017 1.93179 A48 1.93894 0.00000 -0.00005 0.00008 0.00003 1.93897 A49 1.98899 0.00000 0.00004 -0.00004 0.00000 1.98899 A50 2.19530 0.00001 0.00010 -0.00008 0.00002 2.19532 A51 2.09863 -0.00001 -0.00013 0.00011 -0.00002 2.09861 A52 1.93418 0.00000 0.00013 -0.00010 0.00002 1.93420 A53 2.10083 -0.00002 -0.00019 0.00004 -0.00015 2.10068 A54 2.24817 0.00001 0.00006 0.00006 0.00012 2.24829 A55 1.99312 -0.00000 -0.00008 0.00005 -0.00002 1.99309 A56 2.07734 -0.00000 -0.00003 0.00002 -0.00000 2.07733 A57 2.21273 0.00001 0.00010 -0.00008 0.00003 2.21276 A58 2.12077 0.00000 0.00008 -0.00007 0.00001 2.12078 A59 2.08838 0.00000 -0.00003 0.00003 0.00000 2.08838 A60 2.07404 -0.00000 -0.00006 0.00004 -0.00002 2.07403 A61 2.10893 0.00000 0.00003 -0.00003 0.00001 2.10894 A62 2.10108 -0.00000 -0.00000 0.00001 0.00001 2.10109 A63 2.07318 0.00000 -0.00003 0.00001 -0.00002 2.07316 A64 2.09067 0.00001 -0.00000 0.00001 0.00001 2.09067 A65 2.09935 -0.00000 0.00001 -0.00002 -0.00002 2.09933 A66 2.09317 -0.00000 -0.00000 0.00001 0.00001 2.09318 A67 2.09318 -0.00001 -0.00001 0.00000 -0.00001 2.09317 A68 2.09407 0.00001 0.00002 0.00001 0.00003 2.09410 A69 2.09593 -0.00000 -0.00001 -0.00001 -0.00002 2.09591 A70 2.09089 0.00000 -0.00003 0.00001 -0.00002 2.09087 A71 2.09274 -0.00000 0.00001 0.00001 0.00002 2.09276 A72 2.09955 -0.00000 0.00002 -0.00002 0.00000 2.09955 A73 2.10866 0.00000 0.00007 -0.00004 0.00004 2.10869 A74 2.07562 0.00000 -0.00003 0.00005 0.00002 2.07564 A75 2.09891 -0.00000 -0.00004 -0.00002 -0.00006 2.09885 A76 3.14152 -0.00002 0.00004 -0.00015 -0.00011 3.14141 A77 3.14195 -0.00000 0.00001 -0.00002 -0.00000 3.14194 D1 0.01008 -0.00000 0.00001 0.00001 0.00003 0.01011 D2 3.12689 -0.00000 0.00028 -0.00020 0.00008 3.12697 D3 -0.00892 0.00000 -0.00003 0.00001 -0.00001 -0.00894 D4 3.13741 0.00000 0.00009 0.00009 0.00018 3.13760 D5 -0.81282 0.00001 0.00070 0.00018 0.00089 -0.81193 D6 1.73875 0.00002 0.00060 0.00033 0.00093 1.73968 D7 2.96039 0.00000 0.00043 0.00027 0.00069 2.96109 D8 -0.00818 -0.00001 0.00011 -0.00033 -0.00023 -0.00841 D9 3.13373 0.00000 0.00004 -0.00000 0.00004 3.13377 D10 0.00790 0.00000 -0.00005 0.00021 0.00016 0.00806 D11 -3.12954 0.00000 -0.00007 0.00013 0.00006 -3.12948 D12 0.00025 -0.00001 0.00008 -0.00016 -0.00008 0.00017 D13 3.12849 -0.00002 -0.00036 -0.00043 -0.00079 3.12770 D14 0.00502 0.00001 -0.00012 0.00031 0.00019 0.00521 D15 -3.13688 -0.00000 -0.00005 -0.00001 -0.00007 -3.13695 D16 -0.00542 0.00000 -0.00002 -0.00004 -0.00006 -0.00548 D17 3.13221 0.00000 -0.00000 0.00004 0.00004 3.13225 D18 -3.13176 0.00001 0.00048 0.00027 0.00075 -3.13101 D19 0.00587 0.00001 0.00050 0.00035 0.00085 0.00671 D20 -0.87386 0.00000 -0.00092 0.00028 -0.00064 -0.87449 D21 -3.02849 0.00000 -0.00099 0.00029 -0.00070 -3.02919 D22 1.18388 0.00001 -0.00097 0.00034 -0.00063 1.18324 D23 2.25111 -0.00001 -0.00146 -0.00006 -0.00152 2.24959 D24 0.09648 -0.00001 -0.00153 -0.00005 -0.00158 0.09490 D25 -1.97434 -0.00000 -0.00152 0.00000 -0.00152 -1.97586 D26 -0.00827 0.00000 -0.00000 -0.00004 -0.00004 -0.00831 D27 -3.12660 0.00000 -0.00025 0.00017 -0.00009 -3.12668 D28 0.00115 0.00000 -0.00002 0.00005 0.00003 0.00118 D29 -3.13973 -0.00000 -0.00001 -0.00003 -0.00004 -3.13977 D30 1.14637 0.00000 -0.00039 0.00025 -0.00014 1.14623 D31 -1.35948 -0.00000 -0.00012 0.00004 -0.00008 -1.35956 D32 -2.66787 0.00001 -0.00004 0.00009 0.00004 -2.66783 D33 -3.02395 -0.00000 -0.00025 0.00016 -0.00009 -3.02404 D34 0.75339 -0.00001 0.00003 -0.00006 -0.00003 0.75336 D35 -0.55500 0.00000 0.00010 -0.00001 0.00009 -0.55491 D36 -0.92774 0.00000 -0.00016 0.00011 -0.00004 -0.92779 D37 2.84960 -0.00001 0.00012 -0.00010 0.00002 2.84961 D38 1.54120 0.00001 0.00019 -0.00006 0.00014 1.54134 D39 -0.04083 -0.00001 -0.00016 -0.00022 -0.00038 -0.04121 D40 -2.56478 -0.00001 0.00058 -0.00033 0.00025 -2.56453 D41 2.45249 0.00000 -0.00040 0.00002 -0.00039 2.45211 D42 -0.07146 0.00001 0.00033 -0.00009 0.00024 -0.07121 D43 0.09806 0.00001 0.00053 -0.00013 0.00040 0.09846 D44 2.66914 0.00001 0.00054 -0.00027 0.00028 2.66941 D45 -2.35851 0.00001 0.00029 -0.00007 0.00022 -2.35830 D46 0.21256 0.00000 0.00031 -0.00022 0.00009 0.21266 D47 -2.86564 -0.00000 0.00110 -0.00001 0.00109 -2.86454 D48 0.29026 -0.00000 0.00077 0.00007 0.00085 0.29111 D49 -0.27098 -0.00000 0.00036 0.00008 0.00045 -0.27053 D50 2.88492 -0.00000 0.00004 0.00016 0.00020 2.88513 D51 2.30353 0.00000 0.00113 0.00004 0.00117 2.30470 D52 -0.82375 0.00000 0.00081 0.00012 0.00092 -0.82283 D53 0.05609 -0.00000 -0.00157 0.00011 -0.00145 0.05464 D54 3.05593 -0.00000 -0.00122 -0.00001 -0.00124 3.05470 D55 -2.49584 0.00000 -0.00080 0.00003 -0.00077 -2.49660 D56 0.50401 -0.00000 -0.00046 -0.00009 -0.00055 0.50346 D57 1.22092 -0.00000 -0.00162 0.00008 -0.00154 1.21937 D58 -2.06242 -0.00001 -0.00128 -0.00005 -0.00133 -2.06375 D59 -0.20657 -0.00001 -0.00068 0.00010 -0.00058 -0.20715 D60 -2.56135 -0.00000 -0.00038 -0.00010 -0.00048 -2.56183 D61 2.31561 -0.00000 0.00012 0.00008 0.00020 2.31580 D62 -0.03918 0.00000 0.00042 -0.00012 0.00030 -0.03887 D63 3.13491 0.00000 -0.00011 -0.00000 -0.00011 3.13480 D64 -0.20222 0.00000 -0.00032 0.00015 -0.00017 -0.20238 D65 -0.02114 0.00000 0.00022 -0.00008 0.00014 -0.02100 D66 2.92492 0.00000 0.00001 0.00007 0.00008 2.92500 D67 -2.84072 -0.00001 0.00013 -0.00027 -0.00013 -2.84086 D68 0.48661 -0.00000 0.00004 -0.00014 -0.00010 0.48651 D69 0.49236 -0.00000 0.00038 -0.00042 -0.00005 0.49232 D70 -2.46349 0.00000 0.00029 -0.00030 -0.00001 -2.46350 D71 -0.26473 0.00001 -0.00049 0.00044 -0.00005 -0.26477 D72 2.67791 0.00001 -0.00036 0.00031 -0.00005 2.67786 D73 2.75102 -0.00001 0.00092 -0.00032 0.00060 2.75162 D74 -0.24369 -0.00000 0.00056 -0.00018 0.00038 -0.24332 D75 -0.10312 -0.00001 0.00024 -0.00009 0.00016 -0.10297 D76 3.01226 -0.00001 0.00053 -0.00032 0.00021 3.01247 D77 1.23255 0.00001 0.00062 -0.00011 0.00050 1.23305 D78 -1.93526 0.00001 0.00090 -0.00034 0.00056 -1.93470 D79 -2.69854 -0.00000 0.00024 0.00008 0.00032 -2.69821 D80 0.41684 -0.00000 0.00053 -0.00015 0.00038 0.41722 D81 0.00646 -0.00000 0.00003 -0.00004 -0.00000 0.00645 D82 -3.13591 -0.00000 0.00002 0.00005 0.00007 -3.13584 D83 -3.14038 -0.00000 -0.00010 -0.00013 -0.00022 -3.14061 D84 0.00043 -0.00000 -0.00011 -0.00004 -0.00015 0.00028 D85 -3.11844 -0.00001 -0.00136 -0.00030 -0.00167 -3.12011 D86 0.02323 -0.00001 -0.00132 -0.00034 -0.00166 0.02157 D87 0.02396 -0.00001 -0.00135 -0.00039 -0.00174 0.02222 D88 -3.11756 -0.00001 -0.00131 -0.00043 -0.00173 -3.11929 D89 -3.14036 -0.00000 -0.00004 -0.00004 -0.00008 -3.14044 D90 0.00280 -0.00000 -0.00011 -0.00007 -0.00018 0.00262 D91 0.00116 -0.00000 -0.00008 -0.00001 -0.00009 0.00107 D92 -3.13886 -0.00000 -0.00015 -0.00004 -0.00019 -3.13905 D93 3.14085 0.00000 0.00001 0.00004 0.00005 3.14091 D94 -0.00054 0.00000 0.00004 0.00002 0.00007 -0.00047 D95 -0.00067 0.00000 0.00005 0.00001 0.00007 -0.00060 D96 3.14113 0.00000 0.00009 -0.00001 0.00008 3.14121 D97 -0.00083 0.00000 0.00005 0.00000 0.00005 -0.00078 D98 -3.14156 0.00000 0.00001 -0.00001 0.00000 -3.14156 D99 3.13921 0.00000 0.00012 0.00003 0.00015 3.13937 D100 -0.00152 0.00000 0.00008 0.00002 0.00010 -0.00142 D101 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D102 -3.14102 0.00000 -0.00004 0.00002 -0.00002 -3.14104 D103 3.14073 0.00000 0.00005 0.00001 0.00006 3.14080 D104 -0.00028 0.00000 0.00000 0.00003 0.00003 -0.00025 D105 0.00048 -0.00000 -0.00004 0.00000 -0.00004 0.00044 D106 -3.14152 -0.00000 -0.00002 0.00000 -0.00002 -3.14154 D107 3.14149 -0.00000 0.00001 -0.00002 -0.00000 3.14149 D108 -0.00051 -0.00000 0.00003 -0.00001 0.00002 -0.00049 D109 -0.00014 0.00000 0.00000 -0.00001 -0.00000 -0.00014 D110 3.14125 -0.00000 -0.00003 0.00001 -0.00002 3.14123 D111 -3.14132 -0.00000 -0.00001 -0.00001 -0.00002 -3.14134 D112 0.00007 -0.00000 -0.00005 0.00001 -0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.000226 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.005092 0.000006 NO RMS Displacement 0.001155 0.000004 NO Predicted change in Energy=-1.860036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708990 5.285409 7.305907 2 9 0 -1.131234 7.893898 3.769441 3 9 0 3.827317 9.715034 3.926679 4 8 0 3.135764 5.681400 4.876345 5 1 0 3.379780 5.430136 3.959593 6 7 0 5.340348 7.386488 0.974445 7 7 0 4.512329 5.989712 2.528970 8 7 0 5.003708 7.108299 3.114994 9 7 0 2.011971 7.548642 8.469995 10 7 0 -0.430253 9.365369 15.446537 11 6 0 4.734458 6.207268 1.246956 12 6 0 5.487476 7.926702 2.170512 13 6 0 4.929990 7.265694 4.558067 14 6 0 3.523854 6.993319 5.055420 15 6 0 2.378146 8.047742 4.913857 16 6 0 1.039257 7.527043 4.554960 17 6 0 0.084295 8.358591 4.104913 18 6 0 0.279220 9.790024 4.208554 19 6 0 1.555744 10.217763 4.188265 20 6 0 2.589252 9.400130 4.375469 21 6 0 3.028762 7.621679 6.287585 22 6 0 2.278353 6.933145 7.357610 23 6 0 1.070114 5.488654 8.884780 24 6 0 1.324233 6.745547 9.352992 25 6 0 0.940245 7.292493 10.667446 26 6 0 0.263377 6.515029 11.613668 27 6 0 -0.091347 7.042916 12.842158 28 6 0 0.229279 8.369419 13.146955 29 6 0 0.905847 9.155897 12.210902 30 6 0 1.255511 8.617569 10.984400 31 6 0 -0.135784 8.920689 14.419335 32 1 0 4.449509 5.490698 0.490043 33 1 0 5.925440 8.887819 2.395399 34 1 0 0.833503 6.471836 4.671263 35 1 0 -0.576472 10.409498 4.470687 36 1 0 3.633905 8.426585 6.690910 37 1 0 0.553424 4.676275 9.373057 38 1 0 0.008671 5.484511 11.395335 39 1 0 -0.615431 6.432706 13.568430 40 1 0 1.154222 10.184026 12.447572 41 1 0 1.779481 9.220308 10.253588 42 1 0 5.268687 8.266113 4.807895 43 1 0 5.591058 6.533919 5.029111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.232369 0.000000 3 F 5.960543 5.284742 0.000000 4 O 2.845218 4.932308 4.201228 0.000000 5 H 3.743034 5.143494 4.308332 0.981382 0.000000 6 N 7.595308 7.067591 4.053032 4.795032 4.072131 7 N 5.583357 6.083954 4.037431 2.738641 1.908527 8 N 5.633990 6.219564 2.972843 2.937279 2.483288 9 N 2.563031 5.665170 5.350744 4.202836 5.167466 10 N 9.353732 11.790300 12.286428 11.748067 12.726048 11 C 6.834776 6.604089 4.506467 4.000602 3.130093 12 C 6.901136 6.809183 3.006390 4.230067 3.725055 13 C 4.674076 6.144510 2.759312 2.414650 2.476004 14 C 3.357883 4.912701 2.962074 1.379787 1.914454 15 C 3.714856 3.694469 2.419604 2.484948 2.960701 16 C 3.611257 2.337232 3.599350 2.811588 3.198364 17 C 4.725510 1.343872 3.985213 4.132060 4.411030 18 C 5.650611 2.403642 3.560066 5.048424 5.355752 19 C 5.837062 3.577095 2.341198 4.852680 5.128427 20 C 5.127695 4.059313 1.354025 3.791900 4.069244 21 C 2.870006 4.870392 3.254798 2.401611 3.216462 22 C 1.744099 5.042152 4.680757 2.908384 3.875397 23 C 1.715317 6.066121 7.074406 4.513493 5.440170 24 C 2.543737 6.206777 6.672943 4.945142 5.919826 25 C 3.989900 7.227392 7.722813 6.399436 7.376652 26 C 4.707290 8.085674 9.057125 7.371369 8.335097 27 C 6.081128 9.171681 10.098610 8.701848 9.672112 28 C 6.768938 9.487618 9.988497 9.169303 10.147545 29 C 6.299579 8.774999 8.802044 8.416673 9.385400 30 C 4.983999 7.633865 7.591446 7.033121 8.001260 31 C 8.198738 10.745486 11.244243 10.595503 11.573649 32 H 7.349053 6.904673 5.481113 4.582787 3.631221 33 H 7.407354 7.257584 2.726026 4.921230 4.569755 34 H 3.019178 2.587612 4.476122 2.442797 2.841679 35 H 6.286343 2.669785 4.491279 6.024963 6.380219 36 H 3.735037 5.614738 3.055894 3.328187 4.062435 37 H 2.445299 6.677700 8.109902 5.281967 6.153226 38 H 4.433300 8.078292 9.394691 7.232891 8.164410 39 H 6.777788 9.920752 11.111933 9.496750 10.454502 40 H 7.123267 9.261639 8.942651 9.029044 9.979898 41 H 4.917035 7.230201 6.668446 6.578611 7.519358 42 H 5.272201 6.494299 2.225637 3.351833 3.511460 43 H 4.670442 6.973200 3.800740 2.603573 2.692946 6 7 8 9 10 6 N 0.000000 7 N 2.247921 0.000000 8 N 2.184644 1.355033 0.000000 9 N 8.202906 6.631578 6.149831 0.000000 10 N 15.705326 14.236843 13.663427 7.611642 0.000000 11 C 1.353487 1.319179 2.091392 7.834763 15.436189 12 C 1.320626 2.198030 1.340098 7.204551 14.606236 13 C 3.609063 2.433065 1.453502 4.888565 12.316639 14 C 4.484260 2.892621 2.443039 3.775381 11.368241 15 C 4.973014 3.804985 3.318439 3.609612 10.980009 16 C 5.598145 4.304678 4.238598 4.034122 11.142951 17 C 6.194426 5.263333 5.171440 4.840030 11.397841 18 C 6.469271 5.931491 5.541507 5.117236 11.268360 19 C 5.715591 5.419508 4.765410 5.066119 11.463832 20 C 4.815626 4.328826 3.559618 4.530607 11.475502 21 C 5.798984 4.357921 3.772175 2.408757 9.944427 22 C 7.094091 5.403377 5.045595 1.298922 8.870344 23 C 9.187496 7.245428 7.168461 2.302758 7.767668 24 C 9.313433 7.569843 7.251396 1.377545 6.860975 25 C 10.645375 8.982862 8.578181 2.458251 5.386538 26 C 11.820667 10.042973 9.749368 3.742810 4.826639 27 C 13.056185 11.343056 10.980964 4.878065 3.505915 28 C 13.238550 11.693979 11.181496 5.072044 2.591326 29 C 12.208750 10.806074 10.184334 4.219142 3.506904 30 C 10.881207 9.434341 8.846153 2.834972 4.828216 31 C 14.598180 13.098716 12.549392 6.472249 1.157409 32 H 2.149944 2.100044 3.132753 8.593972 16.202526 33 H 2.148357 3.227034 2.129343 7.349105 14.524292 34 H 5.900399 4.284347 4.496406 4.120518 11.228363 35 H 7.508067 7.014319 6.623763 5.556888 11.026372 36 H 6.055719 4.902216 4.049866 2.562536 9.698437 37 H 10.039750 8.014959 8.055005 3.345650 7.735786 38 H 11.859142 9.957439 9.805668 4.102617 5.627251 39 H 13.963863 12.180305 11.887197 5.843166 3.487419 40 H 12.529266 11.280417 10.553466 4.847896 3.489205 41 H 10.106690 8.807664 8.112690 2.455549 5.645412 42 H 3.933728 3.308712 2.068009 4.952972 12.118868 43 H 4.150909 2.776783 2.082963 5.067465 12.361070 11 12 13 14 15 11 C 0.000000 12 C 2.091996 0.000000 13 C 3.481660 2.539320 0.000000 14 C 4.072817 3.612439 1.516168 0.000000 15 C 4.731355 4.148317 2.692599 1.563489 0.000000 16 C 5.132174 5.062803 3.899501 2.590086 1.480728 17 C 5.866867 5.755242 4.988038 3.820733 2.452095 18 C 6.438661 5.895042 5.303212 4.366508 2.817532 19 C 5.902507 4.977832 4.498555 3.875881 2.431423 20 C 4.958213 3.928426 3.173044 2.669936 1.470844 21 C 5.506170 4.805061 2.594730 1.469076 1.578594 22 C 6.625665 6.179937 3.870298 2.618200 2.687790 23 C 8.501775 8.398724 6.064401 4.790496 4.901847 24 C 8.810630 8.385449 6.021905 4.834134 4.744720 25 C 10.213687 9.658024 7.296800 6.185417 5.978440 26 C 11.293981 10.883807 8.492484 7.339625 7.190892 27 C 12.587113 12.074286 9.689665 8.585187 8.364570 28 C 12.906647 12.178956 9.853116 8.844254 8.514988 29 C 11.981686 11.104579 8.850563 7.920330 7.526123 30 C 10.617459 9.801605 7.525099 6.552585 6.199718 31 C 14.303618 13.514538 11.209178 10.236728 9.870967 32 H 1.080549 3.136155 4.464336 4.894627 5.513542 33 H 3.150035 1.079876 2.880858 4.053697 4.430762 34 H 5.197435 5.479951 4.174234 2.767221 2.219967 35 H 7.500478 6.944534 6.341314 5.368880 3.808420 36 H 5.981072 4.911173 2.752548 2.177427 2.208703 37 H 9.265986 9.315944 7.003110 5.730108 5.880549 38 H 11.218068 11.003589 8.610472 7.404562 7.361666 39 H 13.434688 13.014993 10.612831 9.482579 9.299004 40 H 12.413158 11.379392 9.220486 8.392835 7.925816 41 H 9.946343 8.986589 6.795968 5.918046 5.499640 42 H 4.147835 2.668120 1.085342 2.173871 2.900714 43 H 3.891679 3.181535 1.092880 2.117798 3.553554 16 17 18 19 20 16 C 0.000000 17 C 1.343862 0.000000 18 C 2.412205 1.448357 0.000000 19 C 2.764271 2.372473 1.346434 0.000000 20 C 2.437859 2.726319 2.348643 1.331055 0.000000 21 C 2.639901 3.738580 4.072354 3.649189 2.648064 22 C 3.121365 4.174425 4.698388 4.621215 3.882762 23 C 4.785742 5.661758 6.402686 6.682631 6.159652 24 C 4.869606 5.628649 6.068454 6.227703 5.781247 25 C 6.117786 6.703436 6.956429 7.135533 6.837421 26 C 7.172972 7.733834 8.097010 8.397444 8.131730 27 C 8.377965 8.837493 9.067692 9.363889 9.188411 28 C 8.671104 9.043211 9.050726 9.243053 9.141707 29 C 7.828436 8.186433 8.051854 8.118659 8.017949 30 C 6.524853 6.983277 6.945494 6.988434 6.787432 31 C 10.031394 10.332070 10.256121 10.450764 10.418009 32 H 5.683315 6.351944 7.050024 6.663022 5.817281 33 H 5.512730 6.109132 5.998441 4.906869 3.913220 34 H 1.081353 2.107584 3.395836 3.845372 3.427107 35 H 3.305485 2.185549 1.088426 2.159368 3.324109 36 H 3.479030 4.392235 4.390327 3.713530 2.720360 37 H 5.619339 6.444600 7.273081 7.654724 7.171840 38 H 7.212820 7.836855 8.382152 8.760078 8.442155 39 H 9.229204 9.682809 9.983950 10.345441 10.177727 40 H 8.328631 8.606794 8.294714 8.269130 8.236057 41 H 5.990780 6.436025 6.254423 6.150864 5.936358 42 H 4.300962 5.232653 5.251313 4.240144 2.941489 43 H 4.682948 5.874351 6.284198 5.528244 4.201577 21 22 23 24 25 21 C 0.000000 22 C 1.477208 0.000000 23 C 3.889925 2.424591 0.000000 24 C 3.615210 2.219704 1.365129 0.000000 25 C 4.863481 3.588130 2.539409 1.474580 0.000000 26 C 6.102392 4.727471 3.025079 2.507830 1.399264 27 C 7.282339 5.975600 4.407444 3.777112 2.419885 28 C 7.446286 6.306989 5.212672 4.269666 2.795212 29 C 6.476594 5.511700 4.953659 3.761979 2.419858 30 C 5.118230 4.127602 3.772649 2.484086 1.398456 31 C 8.821968 7.723105 6.623017 5.703571 4.229129 32 H 6.338068 7.345614 9.049416 9.481237 10.915170 33 H 5.014277 6.461078 8.788662 8.612115 9.788973 34 H 2.958682 3.084941 4.333169 4.715328 6.053023 35 H 4.906197 5.345034 6.812501 6.393288 7.100421 36 H 1.084777 2.124234 4.474094 3.904760 4.935058 37 H 4.931819 3.482940 1.079510 2.208265 2.944430 38 H 6.306944 4.853166 2.725723 2.737166 2.160197 39 H 8.228274 6.870131 5.066445 4.650815 3.402215 40 H 6.930004 6.143257 5.894665 4.629089 3.402293 41 H 4.454828 3.723799 4.037583 2.672596 2.142911 42 H 2.760805 4.149692 6.477907 6.207152 7.349672 43 H 3.054888 4.068820 6.033050 6.078365 7.348218 26 27 28 29 30 26 C 0.000000 27 C 1.383358 0.000000 28 C 2.406428 1.398326 0.000000 29 C 2.782740 2.420242 1.397315 0.000000 30 C 2.408523 2.782952 2.406528 1.384330 0.000000 31 C 3.717296 2.452650 1.433917 2.453058 3.718381 32 H 11.929292 13.251547 13.648986 12.781618 11.406598 33 H 11.075450 12.195907 12.178298 11.027795 9.780195 34 H 6.965910 8.242876 8.706508 8.003472 6.681165 35 H 8.178901 9.036081 8.949235 7.979957 6.999688 36 H 6.264827 7.323243 7.298991 6.200363 4.911953 37 H 2.912985 4.248691 5.290245 5.314563 4.315455 38 H 1.083749 2.128832 3.382239 3.866413 3.396988 39 H 2.144801 1.083739 2.154538 3.401902 3.866686 40 H 3.866593 3.402016 2.153475 1.083860 2.145907 41 H 3.386285 3.865453 3.390975 2.144402 1.082555 42 H 8.627745 9.735274 9.744036 8.638900 7.374165 43 H 8.470002 9.674322 9.900360 8.966832 7.655327 31 32 33 34 35 31 C 0.000000 32 H 15.060376 0.000000 33 H 13.465309 4.165236 0.000000 34 H 10.097589 5.614333 6.078187 0.000000 35 H 10.069079 8.080879 6.992653 4.187296 0.000000 36 H 8.612969 6.909081 4.890326 3.967653 5.156415 37 H 6.629855 9.733997 9.761320 5.040769 7.627565 38 H 4.579603 11.774824 11.295552 6.846043 8.517549 39 H 2.672856 14.056500 13.177526 9.014461 9.929014 40 H 2.673572 13.261551 11.202269 8.622888 8.165588 41 H 4.594720 10.787301 8.891044 6.293754 6.356622 42 H 11.046110 5.197868 2.576428 4.786330 6.234878 43 H 11.254763 4.795267 3.548111 4.771398 7.305503 36 37 38 39 40 36 H 0.000000 37 H 5.545096 0.000000 38 H 6.627950 2.244907 0.000000 39 H 8.326625 4.696001 2.451717 0.000000 40 H 6.509729 6.336317 4.950245 4.296556 0.000000 41 H 4.094088 4.788193 4.289002 4.949192 2.476543 42 H 2.498802 7.480731 8.876905 10.711264 8.886612 43 H 3.189703 6.906407 8.531888 10.557022 9.383088 41 42 43 41 H 0.000000 42 H 6.537631 0.000000 43 H 7.002854 1.775769 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195734 0.0637321 0.0615817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9518878556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.001439 -0.000811 0.000522 Rot= 1.000000 0.000015 -0.000001 -0.000047 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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2558 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3330 3223. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595382 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000636 0.000020748 -0.000016862 2 9 -0.000012788 0.000003719 0.000000473 3 9 -0.000015163 0.000004230 -0.000000454 4 8 -0.000023759 0.000046659 0.000064194 5 1 0.000020249 -0.000019113 -0.000045047 6 7 -0.000018087 -0.000017912 0.000006066 7 7 -0.000006608 -0.000007932 0.000014343 8 7 0.000026566 -0.000026749 0.000004876 9 7 -0.000007877 -0.000002998 0.000003167 10 7 0.000028651 -0.000053003 -0.000110317 11 6 0.000030703 0.000049785 -0.000020410 12 6 -0.000010576 -0.000003044 -0.000013604 13 6 -0.000017247 0.000006997 0.000009727 14 6 0.000011546 -0.000059259 -0.000012636 15 6 -0.000005268 0.000035344 0.000004679 16 6 -0.000005685 -0.000034379 -0.000005496 17 6 0.000029666 0.000035944 0.000013130 18 6 -0.000012510 -0.000028929 -0.000020619 19 6 -0.000012588 0.000022341 0.000025587 20 6 0.000029794 -0.000018212 -0.000006249 21 6 -0.000010309 0.000004598 0.000004106 22 6 0.000000626 -0.000018717 0.000005811 23 6 0.000002242 -0.000009245 0.000015902 24 6 0.000003232 0.000012269 -0.000014432 25 6 -0.000003338 -0.000002884 0.000001428 26 6 -0.000010532 0.000006771 0.000018472 27 6 0.000010735 -0.000008831 -0.000031427 28 6 -0.000000888 0.000003086 -0.000000556 29 6 -0.000003248 -0.000024358 -0.000010766 30 6 0.000008077 0.000017075 0.000008981 31 6 -0.000029062 0.000062803 0.000119218 32 1 0.000001130 0.000002293 0.000000265 33 1 0.000006923 -0.000005284 -0.000012813 34 1 0.000000409 0.000005098 0.000000900 35 1 -0.000001269 0.000006887 -0.000006051 36 1 0.000000500 -0.000000926 0.000001763 37 1 0.000001516 -0.000003152 -0.000000662 38 1 -0.000004637 -0.000002574 -0.000003676 39 1 -0.000004787 -0.000001888 0.000004551 40 1 0.000001501 0.000006776 0.000002546 41 1 -0.000001214 -0.000000955 0.000000784 42 1 0.000004561 -0.000002646 -0.000003221 43 1 -0.000000551 -0.000000434 0.000004328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119218 RMS 0.000023309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125517 RMS 0.000012223 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.03D-07 DEPred=-1.86D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.43D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00495 0.00988 0.01080 0.01173 Eigenvalues --- 0.01448 0.01548 0.01592 0.01720 0.01796 Eigenvalues --- 0.01804 0.01857 0.01979 0.02066 0.02113 Eigenvalues --- 0.02118 0.02157 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02330 Eigenvalues --- 0.02392 0.02425 0.02508 0.02519 0.02553 Eigenvalues --- 0.02579 0.02636 0.02935 0.03495 0.03845 Eigenvalues --- 0.04662 0.05243 0.05462 0.05847 0.06586 Eigenvalues --- 0.08468 0.08974 0.09237 0.11090 0.12790 Eigenvalues --- 0.13162 0.15569 0.15838 0.15989 0.15998 Eigenvalues --- 0.16000 0.16001 0.16008 0.16027 0.16106 Eigenvalues --- 0.16659 0.17772 0.17941 0.20338 0.21029 Eigenvalues --- 0.22035 0.22758 0.23011 0.23063 0.23380 Eigenvalues --- 0.23950 0.24186 0.24203 0.24693 0.24811 Eigenvalues --- 0.24994 0.25009 0.25734 0.25901 0.27271 Eigenvalues --- 0.29045 0.30105 0.30803 0.31251 0.32585 Eigenvalues --- 0.33250 0.33526 0.34392 0.34869 0.35003 Eigenvalues --- 0.35230 0.35263 0.35343 0.35429 0.35450 Eigenvalues --- 0.35476 0.35513 0.35641 0.35803 0.35860 Eigenvalues --- 0.35957 0.36084 0.36338 0.40366 0.41716 Eigenvalues --- 0.42170 0.42758 0.44656 0.46021 0.46401 Eigenvalues --- 0.46868 0.47560 0.48132 0.49144 0.49674 Eigenvalues --- 0.50345 0.50682 0.51920 0.52421 0.54476 Eigenvalues --- 0.54934 0.56269 0.57910 0.59326 0.63231 Eigenvalues --- 0.65076 0.66807 1.37168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.36265150D-07. 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=F Rises=F RFO-DIIS coefs: 1.59704 -0.32526 -0.39328 0.02757 0.07836 RFO-DIIS coefs: 0.01343 0.00215 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084868 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29587 -0.00002 -0.00005 -0.00000 -0.00006 3.29581 R2 3.24148 0.00001 -0.00002 0.00003 0.00002 3.24150 R3 2.53955 0.00001 0.00018 -0.00009 0.00009 2.53964 R4 2.55874 -0.00001 -0.00014 0.00007 -0.00007 2.55867 R5 1.85454 0.00005 -0.00007 0.00012 0.00005 1.85459 R6 2.60742 -0.00003 -0.00003 -0.00003 -0.00007 2.60735 R7 2.55772 -0.00004 0.00004 -0.00009 -0.00005 2.55767 R8 2.49562 -0.00002 0.00012 -0.00008 0.00004 2.49567 R9 2.56064 -0.00000 -0.00007 0.00005 -0.00002 2.56062 R10 2.49289 0.00003 0.00000 0.00003 0.00004 2.49292 R11 2.53242 0.00002 -0.00011 0.00009 -0.00002 2.53240 R12 2.74672 0.00003 -0.00001 0.00005 0.00004 2.74676 R13 2.45461 -0.00000 0.00002 -0.00001 0.00001 2.45461 R14 2.60318 -0.00001 -0.00002 -0.00001 -0.00004 2.60315 R15 2.18719 -0.00013 -0.00008 -0.00001 -0.00009 2.18710 R16 2.04194 -0.00000 0.00001 -0.00001 0.00000 2.04194 R17 2.04067 -0.00000 0.00001 -0.00001 -0.00001 2.04066 R18 2.86514 0.00002 -0.00014 0.00011 -0.00003 2.86511 R19 2.05100 -0.00000 -0.00001 0.00000 -0.00000 2.05099 R20 2.06524 0.00000 0.00004 -0.00003 0.00001 2.06526 R21 2.95457 0.00003 0.00028 -0.00001 0.00027 2.95483 R22 2.77615 0.00001 -0.00002 0.00004 0.00001 2.77617 R23 2.79817 0.00001 -0.00004 0.00000 -0.00004 2.79814 R24 2.77949 0.00000 0.00004 -0.00006 -0.00002 2.77947 R25 2.98311 0.00000 -0.00015 0.00005 -0.00010 2.98302 R26 2.53953 0.00001 -0.00003 0.00004 0.00001 2.53954 R27 2.04346 -0.00000 0.00001 -0.00002 -0.00001 2.04346 R28 2.73700 -0.00002 -0.00008 -0.00003 -0.00011 2.73689 R29 2.54439 0.00000 0.00005 0.00001 0.00005 2.54445 R30 2.05683 0.00000 -0.00001 0.00002 0.00001 2.05683 R31 2.51533 0.00002 0.00007 -0.00000 0.00007 2.51540 R32 2.79152 -0.00001 -0.00000 0.00001 0.00001 2.79153 R33 2.04993 0.00000 0.00003 -0.00001 0.00001 2.04994 R34 2.57972 0.00001 -0.00001 0.00002 0.00001 2.57973 R35 2.03998 0.00000 0.00002 -0.00001 0.00000 2.03998 R36 2.78655 0.00000 -0.00001 0.00002 0.00001 2.78656 R37 2.64422 0.00000 -0.00002 0.00002 0.00000 2.64423 R38 2.64270 0.00001 -0.00008 0.00007 -0.00002 2.64268 R39 2.61417 -0.00002 0.00004 -0.00006 -0.00001 2.61416 R40 2.04799 0.00000 0.00002 -0.00001 0.00001 2.04800 R41 2.64245 0.00001 -0.00003 0.00003 -0.00000 2.64245 R42 2.04797 0.00001 -0.00001 0.00002 0.00001 2.04798 R43 2.64054 -0.00000 -0.00001 -0.00000 -0.00001 2.64053 R44 2.70971 0.00001 0.00001 0.00002 0.00003 2.70974 R45 2.61600 -0.00001 0.00007 -0.00005 0.00001 2.61601 R46 2.04820 0.00001 -0.00002 0.00003 0.00001 2.04821 R47 2.04573 -0.00000 0.00002 -0.00002 0.00000 2.04574 A1 1.55315 -0.00000 -0.00000 -0.00001 -0.00001 1.55314 A2 1.86998 0.00001 0.00012 -0.00002 0.00010 1.87008 A3 1.79662 -0.00000 -0.00009 0.00006 -0.00004 1.79659 A4 1.79578 -0.00001 -0.00007 0.00006 -0.00001 1.79577 A5 1.90736 -0.00002 0.00011 -0.00012 -0.00001 1.90735 A6 2.09483 0.00002 -0.00002 0.00005 0.00003 2.09486 A7 2.28089 -0.00001 -0.00010 0.00007 -0.00003 2.28086 A8 1.95527 -0.00000 0.00001 -0.00001 -0.00000 1.95527 A9 1.99844 0.00002 0.00007 -0.00004 0.00003 1.99847 A10 2.15890 -0.00001 -0.00009 0.00004 -0.00005 2.15885 A11 2.12585 -0.00001 0.00002 -0.00000 0.00002 2.12586 A12 1.92653 0.00001 -0.00001 0.00004 0.00003 1.92656 A13 2.21163 -0.00002 -0.00006 -0.00004 -0.00010 2.21153 A14 2.14501 0.00001 0.00008 0.00000 0.00008 2.14509 A15 1.93185 0.00004 -0.00002 0.00013 0.00011 1.93196 A16 1.88864 -0.00002 0.00000 -0.00003 -0.00003 1.88861 A17 1.90153 -0.00001 -0.00007 0.00004 -0.00003 1.90149 A18 1.96005 -0.00001 0.00001 -0.00001 -0.00000 1.96005 A19 1.87477 -0.00001 0.00010 -0.00010 -0.00000 1.87477 A20 1.90627 0.00000 -0.00003 -0.00001 -0.00004 1.90623 A21 1.97044 0.00001 0.00005 0.00001 0.00007 1.97051 A22 2.00796 -0.00001 -0.00009 -0.00000 -0.00009 2.00787 A23 2.00507 -0.00001 -0.00001 0.00001 -0.00001 2.00506 A24 2.12793 0.00001 0.00008 -0.00003 0.00005 2.12798 A25 2.10696 0.00000 0.00001 -0.00000 0.00000 2.10697 A26 2.03464 -0.00001 -0.00012 -0.00002 -0.00014 2.03450 A27 2.15084 0.00001 -0.00011 0.00007 -0.00004 2.15079 A28 1.94377 0.00000 0.00002 0.00003 0.00005 1.94382 A29 2.08137 -0.00001 0.00016 -0.00007 0.00009 2.08147 A30 2.10313 0.00000 0.00005 -0.00003 0.00003 2.10316 A31 2.10147 -0.00001 -0.00001 -0.00004 -0.00005 2.10143 A32 2.08189 0.00000 0.00003 0.00001 0.00004 2.08193 A33 2.09974 0.00001 -0.00003 0.00003 0.00000 2.09974 A34 2.10875 -0.00000 -0.00013 0.00005 -0.00008 2.10867 A35 2.07298 -0.00002 0.00005 -0.00009 -0.00003 2.07295 A36 2.08512 0.00002 0.00008 0.00002 0.00010 2.08522 A37 2.02694 -0.00000 0.00002 0.00005 0.00007 2.02700 A38 2.06454 0.00000 0.00010 -0.00007 0.00003 2.06457 A39 2.17508 -0.00000 -0.00012 0.00003 -0.00010 2.17499 A40 2.13990 -0.00000 -0.00005 -0.00004 -0.00009 2.13981 A41 2.05601 0.00001 0.00000 -0.00001 -0.00000 2.05601 A42 2.11821 -0.00001 -0.00003 -0.00001 -0.00004 2.11817 A43 2.09999 -0.00000 0.00005 0.00002 0.00007 2.10006 A44 2.18876 -0.00001 0.00002 0.00001 0.00003 2.18879 A45 2.02775 0.00001 -0.00009 0.00003 -0.00007 2.02768 A46 2.14932 -0.00001 0.00005 -0.00003 0.00003 2.14934 A47 1.93179 0.00000 -0.00012 0.00005 -0.00007 1.93172 A48 1.93897 0.00000 0.00002 -0.00003 -0.00001 1.93896 A49 1.98899 0.00001 -0.00000 0.00003 0.00003 1.98902 A50 2.19532 -0.00001 0.00002 -0.00001 0.00001 2.19533 A51 2.09861 -0.00000 -0.00002 -0.00001 -0.00003 2.09857 A52 1.93420 -0.00001 0.00001 -0.00001 0.00000 1.93421 A53 2.10068 0.00000 -0.00013 0.00006 -0.00007 2.10061 A54 2.24829 0.00001 0.00012 -0.00005 0.00007 2.24835 A55 1.99309 0.00000 -0.00002 0.00001 -0.00001 1.99308 A56 2.07733 -0.00000 0.00000 -0.00001 -0.00001 2.07733 A57 2.21276 -0.00000 0.00002 -0.00000 0.00002 2.21278 A58 2.12078 -0.00000 0.00001 -0.00001 -0.00000 2.12078 A59 2.08838 0.00000 0.00001 0.00000 0.00001 2.08839 A60 2.07403 0.00000 -0.00001 0.00001 -0.00001 2.07402 A61 2.10894 -0.00000 0.00001 -0.00000 0.00000 2.10894 A62 2.10109 -0.00000 0.00001 -0.00001 0.00000 2.10109 A63 2.07316 0.00000 -0.00001 0.00001 -0.00000 2.07316 A64 2.09067 0.00000 0.00001 0.00001 0.00001 2.09069 A65 2.09933 -0.00000 -0.00001 0.00001 -0.00000 2.09933 A66 2.09318 -0.00000 0.00001 -0.00002 -0.00001 2.09317 A67 2.09317 -0.00001 -0.00001 -0.00001 -0.00002 2.09315 A68 2.09410 0.00001 0.00003 -0.00000 0.00002 2.09412 A69 2.09591 -0.00000 -0.00002 0.00002 -0.00000 2.09591 A70 2.09087 0.00001 -0.00002 0.00003 0.00002 2.09088 A71 2.09276 -0.00000 0.00002 -0.00003 -0.00001 2.09276 A72 2.09955 -0.00000 0.00000 -0.00001 -0.00001 2.09954 A73 2.10869 -0.00001 0.00003 -0.00003 -0.00000 2.10869 A74 2.07564 0.00000 0.00002 -0.00001 0.00001 2.07565 A75 2.09885 0.00000 -0.00005 0.00004 -0.00001 2.09884 A76 3.14141 -0.00001 -0.00011 -0.00002 -0.00013 3.14128 A77 3.14194 -0.00000 -0.00009 0.00009 0.00001 3.14195 D1 0.01011 -0.00001 0.00006 -0.00018 -0.00012 0.00999 D2 3.12697 -0.00000 0.00009 -0.00012 -0.00004 3.12694 D3 -0.00894 0.00001 -0.00005 0.00018 0.00013 -0.00880 D4 3.13760 0.00000 0.00011 0.00008 0.00019 3.13779 D5 -0.81193 0.00000 0.00061 -0.00010 0.00051 -0.81143 D6 1.73968 0.00001 0.00071 -0.00014 0.00057 1.74025 D7 2.96109 0.00000 0.00054 -0.00012 0.00042 2.96151 D8 -0.00841 0.00000 0.00002 0.00012 0.00014 -0.00826 D9 3.13377 0.00000 -0.00001 0.00004 0.00002 3.13379 D10 0.00806 -0.00000 0.00007 -0.00015 -0.00009 0.00797 D11 -3.12948 -0.00000 -0.00005 -0.00005 -0.00010 -3.12958 D12 0.00017 -0.00000 0.00014 -0.00006 0.00008 0.00025 D13 3.12770 -0.00000 -0.00051 0.00005 -0.00046 3.12724 D14 0.00521 -0.00000 -0.00010 -0.00004 -0.00014 0.00507 D15 -3.13695 0.00000 -0.00006 0.00004 -0.00002 -3.13697 D16 -0.00548 0.00000 -0.00013 0.00014 0.00001 -0.00547 D17 3.13225 0.00000 -0.00003 0.00004 0.00002 3.13227 D18 -3.13101 0.00001 0.00061 0.00001 0.00062 -3.13039 D19 0.00671 0.00001 0.00071 -0.00009 0.00063 0.00734 D20 -0.87449 0.00000 -0.00022 -0.00005 -0.00027 -0.87477 D21 -3.02919 -0.00000 -0.00022 -0.00010 -0.00032 -3.02950 D22 1.18324 0.00001 -0.00015 -0.00008 -0.00023 1.18301 D23 2.24959 -0.00000 -0.00103 0.00009 -0.00094 2.24865 D24 0.09490 -0.00001 -0.00103 0.00004 -0.00098 0.09392 D25 -1.97586 0.00000 -0.00095 0.00006 -0.00090 -1.97675 D26 -0.00831 0.00000 -0.00005 0.00012 0.00007 -0.00824 D27 -3.12668 0.00000 -0.00008 0.00007 -0.00001 -3.12669 D28 0.00118 0.00000 0.00001 0.00003 0.00004 0.00122 D29 -3.13977 -0.00000 -0.00002 -0.00004 -0.00006 -3.13983 D30 1.14623 0.00001 -0.00015 -0.00004 -0.00018 1.14604 D31 -1.35956 -0.00000 -0.00019 -0.00000 -0.00020 -1.35976 D32 -2.66783 0.00000 -0.00008 -0.00001 -0.00009 -2.66792 D33 -3.02404 0.00001 -0.00015 0.00000 -0.00015 -3.02419 D34 0.75336 -0.00000 -0.00020 0.00003 -0.00017 0.75320 D35 -0.55491 0.00000 -0.00009 0.00003 -0.00006 -0.55497 D36 -0.92779 0.00000 -0.00012 -0.00009 -0.00021 -0.92799 D37 2.84961 -0.00001 -0.00016 -0.00006 -0.00022 2.84939 D38 1.54134 -0.00000 -0.00005 -0.00006 -0.00012 1.54123 D39 -0.04121 -0.00001 -0.00028 0.00008 -0.00020 -0.04141 D40 -2.56453 -0.00001 0.00009 -0.00005 0.00004 -2.56449 D41 2.45211 0.00001 -0.00018 0.00005 -0.00013 2.45197 D42 -0.07121 0.00000 0.00019 -0.00008 0.00010 -0.07111 D43 0.09846 0.00001 0.00028 -0.00005 0.00022 0.09868 D44 2.66941 0.00000 0.00017 -0.00004 0.00013 2.66954 D45 -2.35830 0.00000 0.00019 -0.00008 0.00011 -2.35819 D46 0.21266 -0.00000 0.00008 -0.00007 0.00001 0.21267 D47 -2.86454 -0.00001 0.00054 -0.00009 0.00045 -2.86410 D48 0.29111 -0.00001 0.00034 0.00008 0.00042 0.29153 D49 -0.27053 0.00000 0.00017 0.00004 0.00022 -0.27031 D50 2.88513 0.00000 -0.00002 0.00021 0.00019 2.88532 D51 2.30470 0.00000 0.00057 -0.00007 0.00050 2.30520 D52 -0.82283 0.00000 0.00038 0.00010 0.00048 -0.82235 D53 0.05464 -0.00000 -0.00071 0.00008 -0.00063 0.05401 D54 3.05470 -0.00000 -0.00059 0.00016 -0.00043 3.05427 D55 -2.49660 -0.00000 -0.00032 -0.00004 -0.00035 -2.49695 D56 0.50346 -0.00000 -0.00019 0.00004 -0.00015 0.50331 D57 1.21937 0.00000 -0.00076 0.00010 -0.00066 1.21871 D58 -2.06375 0.00000 -0.00064 0.00018 -0.00046 -2.06421 D59 -0.20715 -0.00000 -0.00034 -0.00000 -0.00034 -0.20749 D60 -2.56183 -0.00000 -0.00028 0.00002 -0.00026 -2.56209 D61 2.31580 -0.00000 0.00009 -0.00011 -0.00002 2.31578 D62 -0.03887 -0.00000 0.00015 -0.00010 0.00005 -0.03882 D63 3.13480 0.00000 -0.00006 0.00011 0.00005 3.13485 D64 -0.20238 -0.00000 -0.00005 -0.00000 -0.00005 -0.20243 D65 -0.02100 -0.00000 0.00014 -0.00006 0.00007 -0.02093 D66 2.92500 -0.00000 0.00015 -0.00017 -0.00002 2.92498 D67 -2.84086 -0.00001 -0.00009 -0.00021 -0.00030 -2.84115 D68 0.48651 -0.00000 -0.00004 -0.00025 -0.00029 0.48622 D69 0.49232 -0.00001 -0.00009 -0.00011 -0.00020 0.49212 D70 -2.46350 -0.00000 -0.00004 -0.00016 -0.00019 -2.46369 D71 -0.26477 0.00001 0.00009 0.00020 0.00029 -0.26448 D72 2.67786 0.00001 0.00007 0.00023 0.00030 2.67816 D73 2.75162 -0.00001 0.00020 -0.00008 0.00012 2.75174 D74 -0.24332 -0.00001 0.00007 -0.00017 -0.00009 -0.24341 D75 -0.10297 -0.00000 -0.00002 -0.00013 -0.00015 -0.10312 D76 3.01247 -0.00000 0.00001 -0.00008 -0.00006 3.01240 D77 1.23305 -0.00000 0.00022 -0.00017 0.00005 1.23310 D78 -1.93470 -0.00000 0.00025 -0.00012 0.00014 -1.93456 D79 -2.69821 -0.00000 0.00011 -0.00016 -0.00005 -2.69826 D80 0.41722 -0.00000 0.00014 -0.00010 0.00004 0.41726 D81 0.00645 -0.00000 0.00003 -0.00016 -0.00013 0.00633 D82 -3.13584 -0.00000 0.00006 -0.00008 -0.00002 -3.13586 D83 -3.14061 -0.00000 -0.00015 -0.00004 -0.00019 -3.14080 D84 0.00028 -0.00000 -0.00012 0.00003 -0.00008 0.00020 D85 -3.12011 -0.00001 -0.00101 -0.00025 -0.00126 -3.12136 D86 0.02157 -0.00001 -0.00099 -0.00028 -0.00127 0.02030 D87 0.02222 -0.00001 -0.00104 -0.00033 -0.00137 0.02085 D88 -3.11929 -0.00001 -0.00103 -0.00036 -0.00139 -3.12068 D89 -3.14044 -0.00000 -0.00004 -0.00005 -0.00009 -3.14053 D90 0.00262 -0.00000 -0.00010 -0.00007 -0.00017 0.00246 D91 0.00107 -0.00000 -0.00005 -0.00002 -0.00007 0.00100 D92 -3.13905 -0.00000 -0.00012 -0.00004 -0.00015 -3.13920 D93 3.14091 0.00000 0.00002 0.00005 0.00007 3.14098 D94 -0.00047 0.00000 0.00004 0.00004 0.00007 -0.00040 D95 -0.00060 0.00000 0.00004 0.00002 0.00005 -0.00055 D96 3.14121 0.00000 0.00005 0.00000 0.00006 3.14126 D97 -0.00078 0.00000 0.00003 0.00000 0.00004 -0.00074 D98 -3.14156 -0.00000 0.00000 -0.00001 -0.00000 -3.14156 D99 3.13937 0.00000 0.00009 0.00002 0.00012 3.13948 D100 -0.00142 0.00000 0.00006 0.00001 0.00008 -0.00134 D101 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 D102 -3.14104 0.00000 -0.00001 0.00001 -0.00000 -3.14104 D103 3.14080 0.00000 0.00004 0.00002 0.00005 3.14085 D104 -0.00025 0.00000 0.00002 0.00002 0.00004 -0.00022 D105 0.00044 -0.00000 -0.00002 -0.00001 -0.00003 0.00041 D106 -3.14154 -0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D107 3.14149 -0.00000 -0.00000 -0.00001 -0.00001 3.14148 D108 -0.00049 -0.00000 0.00001 -0.00001 -0.00000 -0.00049 D109 -0.00014 -0.00000 0.00000 -0.00001 -0.00000 -0.00015 D110 3.14123 0.00000 -0.00001 0.00001 -0.00001 3.14122 D111 -3.14134 -0.00000 -0.00001 -0.00000 -0.00002 -3.14136 D112 0.00003 -0.00000 -0.00003 0.00001 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000126 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.004646 0.000006 NO RMS Displacement 0.000849 0.000004 NO Predicted change in Energy=-6.725788D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709016 5.285354 7.306015 2 9 0 -1.131138 7.893092 3.768640 3 9 0 3.827074 9.715365 3.927448 4 8 0 3.135754 5.681464 4.876323 5 1 0 3.380196 5.429997 3.959715 6 7 0 5.339795 7.387030 0.974486 7 7 0 4.513128 5.989527 2.529099 8 7 0 5.003937 7.108351 3.115125 9 7 0 2.011849 7.548652 8.470011 10 7 0 -0.429720 9.365286 15.446792 11 6 0 4.734857 6.207362 1.247043 12 6 0 5.486904 7.927174 2.170612 13 6 0 4.929934 7.265854 4.558192 14 6 0 3.523811 6.993347 5.055459 15 6 0 2.377886 8.047750 4.913953 16 6 0 1.039195 7.526766 4.554810 17 6 0 0.084272 8.358108 4.104293 18 6 0 0.278849 9.789550 4.207646 19 6 0 1.555297 10.217631 4.187910 20 6 0 2.588889 9.400148 4.375573 21 6 0 3.028571 7.621679 6.287588 22 6 0 2.278271 6.933097 7.357662 23 6 0 1.070284 5.488585 8.884958 24 6 0 1.324228 6.745556 9.353069 25 6 0 0.940280 7.292543 10.667524 26 6 0 0.262209 6.515527 11.613256 27 6 0 -0.092367 7.043410 12.841783 28 6 0 0.229574 8.369468 13.147123 29 6 0 0.907293 9.155502 12.211539 30 6 0 1.256822 8.617182 10.984988 31 6 0 -0.135334 8.920751 14.419556 32 1 0 4.450214 5.490700 0.490101 33 1 0 5.924332 8.888551 2.395411 34 1 0 0.833533 6.471562 4.671277 35 1 0 -0.577085 10.408951 4.469174 36 1 0 3.633648 8.426659 6.690881 37 1 0 0.553853 4.676080 9.373305 38 1 0 0.006370 5.485380 11.394472 39 1 0 -0.617394 6.433545 13.567672 40 1 0 1.156680 10.183298 12.448609 41 1 0 1.781677 9.219607 10.254550 42 1 0 5.268486 8.266331 4.807972 43 1 0 5.591070 6.534225 5.029386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.232571 0.000000 3 F 5.960359 5.284862 0.000000 4 O 2.845328 4.932001 4.201267 0.000000 5 H 3.743193 5.143490 4.308726 0.981406 0.000000 6 N 7.595253 7.066568 4.053326 4.794902 4.072051 7 N 5.583711 6.084223 4.038306 2.738890 1.908735 8 N 5.634126 6.219489 2.973448 2.937334 2.483291 9 N 2.563028 5.665677 5.350193 4.202874 5.167576 10 N 9.353731 11.791461 12.285688 11.748105 12.726150 11 C 6.834980 6.603790 4.507186 4.000671 3.130174 12 C 6.901015 6.808328 3.006515 4.229892 3.724916 13 C 4.674101 6.144381 2.759391 2.414659 2.475931 14 C 3.357935 4.912637 2.962053 1.379752 1.914509 15 C 3.714859 3.694443 2.419562 2.484973 2.961052 16 C 3.611332 2.337222 3.599419 2.811418 3.198573 17 C 4.725742 1.343921 3.985222 4.131827 4.411106 18 C 5.650933 2.403610 3.560044 5.048307 5.355887 19 C 5.837257 3.577178 2.341172 4.852687 5.128721 20 C 5.127689 4.059333 1.353987 3.791889 4.069546 21 C 2.869989 4.870518 3.254442 2.401582 3.216536 22 C 1.744069 5.042493 4.680404 2.908420 3.875513 23 C 1.715326 6.066682 7.074071 4.513594 5.440327 24 C 2.543754 6.207375 6.672433 4.945218 5.919964 25 C 3.989926 7.228142 7.722194 6.399508 7.376787 26 C 4.707324 8.085610 9.056427 7.371512 8.335281 27 C 6.081156 9.171855 10.097858 8.701966 9.672276 28 C 6.768977 9.488646 9.987785 9.169372 10.147679 29 C 6.299601 8.776754 8.801405 8.416673 9.385480 30 C 4.984015 7.635597 7.590855 7.033109 8.001334 31 C 8.198792 10.746614 11.243506 10.595579 11.573789 32 H 7.349355 6.904477 5.481920 4.582918 3.631369 33 H 7.407155 7.256470 2.725664 4.921025 4.569602 34 H 3.019172 2.587554 4.476252 2.442646 2.841949 35 H 6.286905 2.669694 4.491231 6.024955 6.380409 36 H 3.735023 5.614924 3.055280 3.328155 4.062449 37 H 2.445262 6.678371 8.109607 5.282032 6.153338 38 H 4.433339 8.077395 9.393988 7.233102 8.164643 39 H 6.777822 9.920445 11.111145 9.496910 10.454696 40 H 7.123286 9.263963 8.942044 9.028996 9.979942 41 H 4.917061 7.232646 6.667957 6.578550 7.519399 42 H 5.272217 6.494206 2.225464 3.351829 3.511406 43 H 4.670446 6.973097 3.800736 2.603691 2.692857 6 7 8 9 10 6 N 0.000000 7 N 2.247936 0.000000 8 N 2.184674 1.355023 0.000000 9 N 8.202697 6.631870 6.149898 0.000000 10 N 15.705045 14.237074 13.663395 7.611629 0.000000 11 C 1.353461 1.319198 2.091391 7.834864 15.436263 12 C 1.320649 2.198005 1.340087 7.204284 14.605874 13 C 3.609103 2.433096 1.453522 4.888509 12.316456 14 C 4.484097 2.892905 2.443131 3.775388 11.368214 15 C 4.972812 3.805663 3.318794 3.609519 10.979947 16 C 5.597626 4.305209 4.238743 4.034269 11.143299 17 C 6.193482 5.263666 5.171407 4.840482 11.398723 18 C 6.468277 5.931847 5.541559 5.117876 11.269448 19 C 5.714966 5.420082 4.765670 5.066386 11.464257 20 C 4.815343 4.329492 3.559988 4.530500 11.475413 21 C 5.798782 4.358219 3.772280 2.408739 9.944393 22 C 7.093936 5.403696 5.045700 1.298926 8.870331 23 C 9.187405 7.245762 7.168559 2.302738 7.767656 24 C 9.313266 7.570154 7.251470 1.377526 6.860960 25 C 10.645171 8.983155 8.578226 2.458235 5.386516 26 C 11.820526 10.043351 9.749546 3.742803 4.826581 27 C 13.056003 11.343399 10.981092 4.878051 3.505851 28 C 13.238302 11.694246 11.181499 5.072043 2.591293 29 C 12.208437 10.806252 10.184206 4.219128 3.506918 30 C 10.880906 9.434520 8.846027 2.834949 4.828226 31 C 14.597919 13.098979 12.549384 6.472259 1.157363 32 H 2.149896 2.100072 3.132756 8.594170 16.202740 33 H 2.148319 3.227028 2.129372 7.348715 14.523766 34 H 5.900064 4.284940 4.496596 4.120549 11.228586 35 H 7.506952 7.014662 6.623837 5.557930 11.028103 36 H 6.055488 4.902400 4.049895 2.562505 9.698348 37 H 10.039655 8.015246 8.055060 3.345648 7.735845 38 H 11.859082 9.957905 9.805982 4.102623 5.627178 39 H 13.963723 12.180702 11.887407 5.843161 3.487322 40 H 12.528890 11.280521 10.553227 4.847878 3.489256 41 H 10.106342 8.807772 8.112444 2.455535 5.645429 42 H 3.933685 3.308726 2.068003 4.952906 12.118652 43 H 4.151220 2.776705 2.082964 5.067325 12.360710 11 12 13 14 15 11 C 0.000000 12 C 2.091962 0.000000 13 C 3.481691 2.539311 0.000000 14 C 4.072890 3.612216 1.516151 0.000000 15 C 4.731656 4.148066 2.692745 1.563629 0.000000 16 C 5.132257 5.062296 3.899478 2.590078 1.480710 17 C 5.866645 5.754412 4.987934 3.820697 2.452048 18 C 6.438419 5.894216 5.303254 4.366614 2.817568 19 C 5.902589 4.977271 4.498697 3.876042 2.431496 20 C 4.958504 3.928103 3.173177 2.670022 1.470835 21 C 5.506251 4.804812 2.594726 1.469084 1.578544 22 C 6.625796 6.179725 3.870281 2.618232 2.687767 23 C 8.501970 8.398553 6.064362 4.790530 4.901840 24 C 8.810772 8.385212 6.021849 4.834151 4.744645 25 C 10.213809 9.657746 7.296711 6.185421 5.978347 26 C 11.294154 10.883644 8.492618 7.339691 7.190581 27 C 12.587258 12.074071 9.689729 8.585225 8.364289 28 C 12.906749 12.178626 9.852973 8.844249 8.514918 29 C 11.981734 11.104136 8.850204 7.920263 7.526255 30 C 10.617511 9.801170 7.524729 6.552511 6.199880 31 C 14.303717 13.514192 11.209019 10.236725 9.870911 32 H 1.080550 3.136120 4.464378 4.894759 5.513939 33 H 3.149980 1.079872 2.880902 4.053412 4.430268 34 H 5.197645 5.479598 4.174229 2.767211 2.219975 35 H 7.500147 6.943671 6.341470 5.369119 3.808537 36 H 5.981079 4.910893 2.752487 2.177396 2.208616 37 H 9.266162 9.315760 7.003022 5.730111 5.880568 38 H 11.218296 11.003554 8.610824 7.404691 7.361179 39 H 13.434866 13.014851 10.613025 9.482654 9.298613 40 H 12.413159 11.378847 9.219957 8.392721 7.926093 41 H 9.946360 8.986053 6.795378 5.917923 5.500063 42 H 4.147811 2.668034 1.085340 2.173851 2.900790 43 H 3.891794 3.181783 1.092888 2.117789 3.553679 16 17 18 19 20 16 C 0.000000 17 C 1.343865 0.000000 18 C 2.412227 1.448299 0.000000 19 C 2.764368 2.372495 1.346462 0.000000 20 C 2.437875 2.726270 2.348641 1.331093 0.000000 21 C 2.639913 3.738717 4.072688 3.649404 2.648032 22 C 3.121495 4.174769 4.698894 4.621491 3.882741 23 C 4.785951 5.662256 6.403274 6.682917 6.159630 24 C 4.869786 5.629162 6.069109 6.227966 5.781150 25 C 6.117999 6.704042 6.957194 7.135810 6.837292 26 C 7.172724 7.733776 8.097070 8.397226 8.131330 27 C 8.377826 8.837611 9.067932 9.363759 9.188039 28 C 8.671417 9.044005 9.051701 9.243416 9.141595 29 C 7.829155 8.187835 8.053524 8.119522 8.018103 30 C 6.525608 6.984695 6.947175 6.989335 6.787622 31 C 10.031745 10.332930 10.257166 10.451158 10.417908 32 H 5.683527 6.351839 7.049861 6.663199 5.817663 33 H 5.511989 6.108023 5.997288 4.905912 3.912538 34 H 1.081350 2.107586 3.395832 3.845468 3.427147 35 H 3.305554 2.185518 1.088430 2.159344 3.324130 36 H 3.479050 4.392404 4.390740 3.713757 2.720267 37 H 5.619596 6.445178 7.273735 7.655063 7.171856 38 H 7.212140 7.836156 8.381562 8.759447 8.441550 39 H 9.228818 9.682552 9.983791 10.345038 10.177213 40 H 8.329647 8.608658 8.296933 8.270382 8.236411 41 H 5.991997 6.438092 6.256866 6.152351 5.936881 42 H 4.300924 5.232559 5.251387 4.240263 2.941556 43 H 4.682940 5.874280 6.284272 5.528384 4.201675 21 22 23 24 25 21 C 0.000000 22 C 1.477212 0.000000 23 C 3.889899 2.424558 0.000000 24 C 3.615183 2.219689 1.365135 0.000000 25 C 4.863449 3.588121 2.539431 1.474586 0.000000 26 C 6.102382 4.727467 3.025095 2.507836 1.399264 27 C 7.282315 5.975589 4.407459 3.777113 2.419881 28 C 7.446260 6.306994 5.212708 4.269684 2.795224 29 C 6.476544 5.511695 4.953684 3.761984 2.419853 30 C 5.118173 4.127590 3.772671 2.484087 1.398446 31 C 8.821949 7.723121 6.623069 5.703602 4.229154 32 H 6.338218 7.345832 9.049728 9.481490 10.915412 33 H 5.013924 6.460766 8.788388 8.611758 9.788558 34 H 2.958618 3.084955 4.333290 4.715403 6.053130 35 H 4.906758 5.345838 6.813441 6.394364 7.101686 36 H 1.084784 2.124235 4.474047 3.904712 4.934992 37 H 4.931778 3.482895 1.079512 2.208307 2.944521 38 H 6.306960 4.853169 2.725726 2.737174 2.160203 39 H 8.228265 6.870127 5.066459 4.650819 3.402217 40 H 6.929939 6.143250 5.894693 4.629094 3.402288 41 H 4.454762 3.723801 4.037622 2.672612 2.142913 42 H 2.760808 4.149677 6.477854 6.207079 7.349557 43 H 3.054837 4.068736 6.032936 6.078226 7.348027 26 27 28 29 30 26 C 0.000000 27 C 1.383352 0.000000 28 C 2.406431 1.398324 0.000000 29 C 2.782723 2.420220 1.397308 0.000000 30 C 2.408511 2.782940 2.406538 1.384335 0.000000 31 C 3.717319 2.452677 1.433930 2.453063 3.718401 32 H 11.929553 13.251792 13.649224 12.781830 11.406810 33 H 11.075176 12.195568 12.177808 11.027162 9.779577 34 H 6.965587 8.242661 8.706708 8.004031 6.681752 35 H 8.179308 9.036725 8.950809 7.982401 7.002106 36 H 6.264886 7.323262 7.298908 6.200152 4.911717 37 H 2.913074 4.248786 5.290366 5.314669 4.315550 38 H 1.083754 2.128829 3.382243 3.866401 3.396982 39 H 2.144799 1.083745 2.154534 3.401884 3.866679 40 H 3.866580 3.402000 2.153468 1.083864 2.145911 41 H 3.386283 3.865443 3.390979 2.144402 1.082557 42 H 8.627862 9.735317 9.743855 8.638485 7.373742 43 H 8.470210 9.674413 9.900071 8.966168 7.654647 31 32 33 34 35 31 C 0.000000 32 H 15.060618 0.000000 33 H 13.464792 4.165167 0.000000 34 H 10.097830 5.614687 6.077634 0.000000 35 H 10.070749 8.080591 6.991461 4.187329 0.000000 36 H 8.612884 6.909147 4.889952 3.967600 5.157106 37 H 6.629996 9.734298 9.761042 5.040936 7.628587 38 H 4.579627 11.775105 11.295439 6.845298 8.517143 39 H 2.672879 14.056759 13.177277 9.014015 9.929156 40 H 2.673566 13.261741 11.201503 8.623706 8.168736 41 H 4.594727 10.787507 8.890290 6.294733 6.359943 42 H 11.045908 5.197857 2.576381 4.786303 6.235087 43 H 11.254443 4.795374 3.548483 4.771407 7.305715 36 37 38 39 40 36 H 0.000000 37 H 5.545032 0.000000 38 H 6.628125 2.244954 0.000000 39 H 8.326711 4.696085 2.451712 0.000000 40 H 6.509423 6.336430 4.950238 4.296544 0.000000 41 H 4.093691 4.788296 4.289008 4.949188 2.476533 42 H 2.498749 7.480637 8.877248 10.711443 8.886003 43 H 3.189572 6.906221 8.532484 10.557343 9.382133 41 42 43 41 H 0.000000 42 H 6.536955 0.000000 43 H 7.001792 1.775746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195487 0.0637303 0.0615822 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9284405747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000639 -0.000442 0.000292 Rot= 1.000000 0.000008 -0.000005 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1215 320. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2819 127. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595391 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006048 0.000015649 -0.000005281 2 9 0.000013189 0.000015340 0.000002119 3 9 0.000009402 0.000005171 -0.000009468 4 8 -0.000008450 0.000021157 0.000038867 5 1 0.000012231 -0.000006670 -0.000024289 6 7 0.000009980 -0.000014866 0.000039125 7 7 -0.000006443 -0.000022955 0.000007449 8 7 0.000008201 -0.000011444 0.000017121 9 7 0.000002290 -0.000001129 -0.000004586 10 7 0.000001646 -0.000004336 -0.000010198 11 6 -0.000000076 0.000035159 -0.000015844 12 6 -0.000008508 0.000018212 -0.000045583 13 6 0.000011392 0.000001629 0.000002288 14 6 -0.000017387 -0.000031615 -0.000007715 15 6 0.000012651 0.000019696 -0.000017034 16 6 0.000001396 -0.000018992 -0.000000566 17 6 -0.000015796 0.000001558 0.000005523 18 6 0.000003093 -0.000003562 -0.000009298 19 6 -0.000001522 0.000008630 0.000015196 20 6 -0.000011027 -0.000014434 0.000008779 21 6 -0.000000131 0.000004277 0.000000546 22 6 -0.000000659 -0.000001473 -0.000000974 23 6 -0.000008105 -0.000013471 0.000009141 24 6 0.000000143 0.000000662 -0.000005398 25 6 -0.000003006 -0.000011305 -0.000000660 26 6 -0.000010051 0.000001835 0.000014362 27 6 0.000004303 -0.000012217 -0.000019672 28 6 0.000001440 0.000010397 0.000000044 29 6 -0.000000066 -0.000017643 -0.000013564 30 6 0.000008202 0.000025388 0.000012071 31 6 -0.000002873 0.000004282 0.000013401 32 1 -0.000000025 -0.000001547 0.000004314 33 1 0.000003253 -0.000002874 -0.000003221 34 1 0.000000847 0.000005074 0.000000673 35 1 -0.000003709 0.000000295 -0.000005227 36 1 -0.000001412 -0.000004344 0.000003272 37 1 -0.000000319 0.000001904 0.000002961 38 1 -0.000003539 0.000000826 -0.000002887 39 1 -0.000003141 -0.000000584 0.000001819 40 1 0.000001123 0.000004247 0.000001547 41 1 -0.000001874 -0.000003165 0.000001201 42 1 0.000002775 -0.000003006 -0.000001793 43 1 -0.000005482 0.000000246 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045583 RMS 0.000011805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032358 RMS 0.000005928 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping 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= -8.33D-08 DEPred=-6.73D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.96D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00440 0.00860 0.01080 0.01188 Eigenvalues --- 0.01450 0.01513 0.01564 0.01720 0.01802 Eigenvalues --- 0.01807 0.01858 0.01971 0.02069 0.02112 Eigenvalues --- 0.02118 0.02147 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02228 0.02235 0.02239 0.02350 Eigenvalues --- 0.02394 0.02454 0.02511 0.02529 0.02540 Eigenvalues --- 0.02619 0.02717 0.03004 0.03497 0.03890 Eigenvalues --- 0.04665 0.05497 0.05583 0.05856 0.06583 Eigenvalues --- 0.08478 0.09008 0.09259 0.11146 0.12794 Eigenvalues --- 0.13115 0.15812 0.15855 0.15955 0.15991 Eigenvalues --- 0.16000 0.16001 0.16007 0.16074 0.16125 Eigenvalues --- 0.16750 0.17764 0.17874 0.20441 0.21090 Eigenvalues --- 0.22038 0.22725 0.22944 0.23141 0.23404 Eigenvalues --- 0.23910 0.24203 0.24227 0.24677 0.24876 Eigenvalues --- 0.24995 0.25038 0.25862 0.25958 0.27576 Eigenvalues --- 0.29552 0.30163 0.31142 0.31376 0.32907 Eigenvalues --- 0.33245 0.33364 0.34465 0.34948 0.35005 Eigenvalues --- 0.35229 0.35287 0.35377 0.35459 0.35467 Eigenvalues --- 0.35475 0.35531 0.35664 0.35778 0.35831 Eigenvalues --- 0.35962 0.36076 0.36337 0.40364 0.41728 Eigenvalues --- 0.42193 0.42757 0.45022 0.46014 0.46469 Eigenvalues --- 0.47018 0.47870 0.48109 0.49425 0.49690 Eigenvalues --- 0.50465 0.51480 0.52266 0.52554 0.54527 Eigenvalues --- 0.55733 0.56374 0.57593 0.59471 0.61416 Eigenvalues --- 0.65018 0.65644 1.40744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.08144395D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66990 -0.54944 -0.18944 0.06898 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085667 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29581 -0.00001 -0.00005 -0.00000 -0.00005 3.29576 R2 3.24150 0.00001 0.00001 0.00001 0.00002 3.24152 R3 2.53964 -0.00002 0.00008 -0.00004 0.00003 2.53967 R4 2.55867 0.00001 -0.00006 0.00003 -0.00002 2.55864 R5 1.85459 0.00003 0.00003 0.00001 0.00004 1.85463 R6 2.60735 -0.00002 -0.00005 -0.00001 -0.00006 2.60729 R7 2.55767 -0.00002 -0.00003 -0.00001 -0.00004 2.55763 R8 2.49567 -0.00003 0.00003 -0.00004 -0.00001 2.49566 R9 2.56062 0.00001 -0.00002 0.00003 0.00001 2.56063 R10 2.49292 0.00001 0.00003 -0.00000 0.00002 2.49295 R11 2.53240 0.00003 -0.00002 0.00003 0.00001 2.53241 R12 2.74676 -0.00000 0.00002 -0.00003 -0.00001 2.74675 R13 2.45461 -0.00000 0.00001 -0.00000 0.00000 2.45461 R14 2.60315 0.00001 -0.00003 0.00001 -0.00001 2.60313 R15 2.18710 -0.00001 -0.00007 0.00003 -0.00005 2.18705 R16 2.04194 -0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00001 0.00000 -0.00000 2.04066 R18 2.86511 0.00001 -0.00003 0.00002 -0.00002 2.86509 R19 2.05099 -0.00000 -0.00000 -0.00000 -0.00001 2.05099 R20 2.06526 -0.00000 0.00001 -0.00001 0.00001 2.06527 R21 2.95483 0.00001 0.00021 -0.00002 0.00019 2.95502 R22 2.77617 -0.00000 0.00001 -0.00002 -0.00002 2.77615 R23 2.79814 0.00001 -0.00003 0.00002 -0.00001 2.79813 R24 2.77947 -0.00000 -0.00001 -0.00001 -0.00002 2.77946 R25 2.98302 0.00000 -0.00007 0.00003 -0.00004 2.98298 R26 2.53954 0.00001 0.00000 0.00001 0.00001 2.53955 R27 2.04346 -0.00000 -0.00000 -0.00001 -0.00001 2.04345 R28 2.73689 -0.00001 -0.00009 0.00002 -0.00007 2.73682 R29 2.54445 -0.00000 0.00004 -0.00002 0.00003 2.54447 R30 2.05683 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51540 0.00001 0.00006 -0.00002 0.00004 2.51544 R32 2.79153 -0.00000 0.00000 -0.00001 -0.00000 2.79152 R33 2.04994 -0.00000 0.00001 -0.00001 0.00000 2.04995 R34 2.57973 0.00000 0.00001 0.00000 0.00001 2.57974 R35 2.03998 -0.00000 0.00000 -0.00000 0.00000 2.03998 R36 2.78656 -0.00000 0.00001 -0.00000 0.00000 2.78657 R37 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64268 0.00001 -0.00002 0.00002 -0.00000 2.64268 R39 2.61416 -0.00002 -0.00001 -0.00001 -0.00002 2.61414 R40 2.04800 0.00000 0.00001 -0.00000 0.00000 2.04800 R41 2.64245 0.00001 -0.00000 0.00001 0.00001 2.64246 R42 2.04798 0.00000 0.00001 0.00000 0.00001 2.04799 R43 2.64053 -0.00000 -0.00001 0.00000 -0.00001 2.64052 R44 2.70974 0.00000 0.00002 -0.00001 0.00001 2.70975 R45 2.61601 -0.00001 0.00001 -0.00001 -0.00000 2.61601 R46 2.04821 0.00000 0.00001 0.00000 0.00001 2.04822 R47 2.04574 -0.00000 0.00000 -0.00001 -0.00000 2.04573 A1 1.55314 0.00001 -0.00001 0.00001 0.00000 1.55315 A2 1.87008 -0.00000 0.00008 -0.00005 0.00003 1.87011 A3 1.79659 0.00001 -0.00004 0.00005 0.00001 1.79660 A4 1.79577 -0.00001 -0.00002 -0.00001 -0.00003 1.79574 A5 1.90735 -0.00000 0.00000 0.00001 0.00002 1.90737 A6 2.09486 -0.00000 0.00002 -0.00004 -0.00002 2.09484 A7 2.28086 0.00000 -0.00003 0.00002 -0.00000 2.28086 A8 1.95527 -0.00000 -0.00000 -0.00000 -0.00001 1.95526 A9 1.99847 0.00001 0.00003 -0.00002 0.00002 1.99849 A10 2.15885 0.00000 -0.00004 0.00004 -0.00000 2.15885 A11 2.12586 -0.00001 0.00001 -0.00002 -0.00002 2.12585 A12 1.92656 -0.00000 0.00002 -0.00004 -0.00002 1.92654 A13 2.21153 -0.00000 -0.00008 0.00004 -0.00004 2.21149 A14 2.14509 0.00001 0.00006 0.00001 0.00007 2.14515 A15 1.93196 -0.00000 0.00007 -0.00008 -0.00001 1.93195 A16 1.88861 -0.00000 -0.00002 0.00002 0.00000 1.88861 A17 1.90149 0.00000 -0.00002 0.00001 -0.00001 1.90148 A18 1.96005 0.00000 -0.00000 0.00003 0.00003 1.96008 A19 1.87477 -0.00000 0.00001 -0.00002 -0.00001 1.87476 A20 1.90623 -0.00000 -0.00003 0.00002 -0.00001 1.90622 A21 1.97051 0.00000 0.00005 -0.00002 0.00003 1.97054 A22 2.00787 0.00000 -0.00007 0.00007 0.00000 2.00788 A23 2.00506 -0.00000 -0.00000 -0.00004 -0.00005 2.00502 A24 2.12798 0.00000 0.00004 0.00002 0.00005 2.12803 A25 2.10697 -0.00000 0.00001 -0.00003 -0.00002 2.10695 A26 2.03450 -0.00001 -0.00011 0.00003 -0.00008 2.03442 A27 2.15079 0.00001 -0.00004 0.00005 0.00001 2.15081 A28 1.94382 -0.00000 0.00004 -0.00001 0.00003 1.94385 A29 2.08147 -0.00000 0.00007 -0.00004 0.00003 2.08150 A30 2.10316 0.00000 0.00002 -0.00002 0.00001 2.10316 A31 2.10143 -0.00000 -0.00004 -0.00000 -0.00004 2.10139 A32 2.08193 0.00000 0.00003 -0.00000 0.00003 2.08196 A33 2.09974 0.00000 0.00000 0.00000 0.00001 2.09975 A34 2.10867 0.00001 -0.00007 0.00004 -0.00003 2.10864 A35 2.07295 -0.00001 -0.00002 -0.00002 -0.00004 2.07290 A36 2.08522 0.00000 0.00008 -0.00000 0.00008 2.08529 A37 2.02700 0.00000 0.00006 -0.00001 0.00005 2.02705 A38 2.06457 -0.00000 0.00002 -0.00003 -0.00001 2.06456 A39 2.17499 0.00000 -0.00008 0.00005 -0.00003 2.17496 A40 2.13981 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0.00000 0.00000 2.12078 A59 2.08839 0.00000 0.00000 -0.00001 -0.00000 2.08839 A60 2.07402 0.00000 -0.00000 0.00000 0.00000 2.07402 A61 2.10894 -0.00000 0.00000 -0.00000 0.00000 2.10894 A62 2.10109 -0.00000 0.00000 -0.00001 -0.00001 2.10109 A63 2.07316 0.00000 -0.00000 0.00001 0.00001 2.07316 A64 2.09069 0.00000 0.00001 -0.00000 0.00001 2.09070 A65 2.09933 0.00000 -0.00000 0.00001 0.00001 2.09934 A66 2.09317 -0.00000 -0.00001 -0.00001 -0.00002 2.09315 A67 2.09315 -0.00000 -0.00002 0.00000 -0.00002 2.09314 A68 2.09412 -0.00000 0.00002 -0.00001 0.00001 2.09413 A69 2.09591 0.00000 -0.00000 0.00001 0.00001 2.09592 A70 2.09088 0.00000 0.00001 0.00001 0.00002 2.09090 A71 2.09276 -0.00000 -0.00000 -0.00001 -0.00001 2.09274 A72 2.09954 -0.00000 -0.00001 0.00000 -0.00000 2.09954 A73 2.10869 -0.00001 -0.00000 -0.00001 -0.00001 2.10868 A74 2.07565 0.00000 0.00001 -0.00001 -0.00000 2.07565 A75 2.09884 0.00000 -0.00001 0.00002 0.00001 2.09885 A76 3.14128 -0.00000 -0.00011 0.00004 -0.00007 3.14121 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-0.00015 0.00015 0.00000 -0.92799 D37 2.84939 -0.00000 -0.00015 0.00002 -0.00013 2.84926 D38 1.54123 -0.00000 -0.00007 -0.00000 -0.00007 1.54115 D39 -0.04141 -0.00000 -0.00015 0.00000 -0.00015 -0.04155 D40 -2.56449 -0.00001 0.00004 -0.00013 -0.00009 -2.56458 D41 2.45197 0.00000 -0.00011 0.00010 -0.00000 2.45197 D42 -0.07111 -0.00000 0.00008 -0.00003 0.00005 -0.07106 D43 0.09868 0.00000 0.00017 -0.00006 0.00011 0.09880 D44 2.66954 -0.00000 0.00011 -0.00013 -0.00003 2.66952 D45 -2.35819 0.00000 0.00008 0.00009 0.00016 -2.35803 D46 0.21267 -0.00000 0.00001 0.00002 0.00003 0.21269 D47 -2.86410 -0.00001 0.00036 -0.00017 0.00019 -2.86391 D48 0.29153 -0.00001 0.00033 -0.00015 0.00018 0.29171 D49 -0.27031 0.00000 0.00017 -0.00004 0.00013 -0.27018 D50 2.88532 0.00000 0.00015 -0.00002 0.00013 2.88545 D51 2.30520 0.00000 0.00040 -0.00016 0.00024 2.30544 D52 -0.82235 0.00000 0.00038 -0.00014 0.00024 -0.82211 D53 0.05401 0.00000 -0.00050 0.00027 -0.00022 0.05378 D54 3.05427 0.00000 -0.00035 0.00018 -0.00017 3.05410 D55 -2.49695 0.00000 -0.00028 0.00014 -0.00014 -2.49709 D56 0.50331 -0.00000 -0.00013 0.00005 -0.00008 0.50323 D57 1.21871 0.00000 -0.00053 0.00027 -0.00026 1.21845 D58 -2.06421 0.00000 -0.00038 0.00018 -0.00020 -2.06441 D59 -0.20749 0.00000 -0.00026 0.00015 -0.00012 -0.20761 D60 -2.56209 -0.00000 -0.00021 0.00008 -0.00013 -2.56222 D61 2.31578 0.00000 -0.00001 0.00002 0.00001 2.31580 D62 -0.03882 -0.00000 0.00005 -0.00005 0.00000 -0.03882 D63 3.13485 -0.00000 0.00003 -0.00006 -0.00003 3.13483 D64 -0.20243 -0.00000 -0.00004 0.00004 0.00000 -0.20243 D65 -0.02093 -0.00000 0.00006 -0.00008 -0.00002 -0.02095 D66 2.92498 -0.00000 -0.00001 0.00002 0.00001 2.92498 D67 -2.84115 -0.00000 -0.00023 0.00006 -0.00016 -2.84132 D68 0.48622 -0.00000 -0.00022 0.00001 -0.00021 0.48601 D69 0.49212 -0.00000 -0.00016 -0.00004 -0.00019 0.49193 D70 -2.46369 -0.00000 -0.00015 -0.00009 -0.00024 -2.46393 D71 -0.26448 0.00001 0.00022 0.00004 0.00026 -0.26422 D72 2.67816 0.00001 0.00023 0.00009 0.00032 2.67847 D73 2.75174 -0.00000 0.00009 -0.00015 -0.00005 2.75168 D74 -0.24341 -0.00000 -0.00006 -0.00005 -0.00011 -0.24352 D75 -0.10312 -0.00000 -0.00009 -0.00012 -0.00022 -0.10333 D76 3.01240 -0.00000 -0.00003 -0.00022 -0.00025 3.01216 D77 1.23310 -0.00000 0.00006 -0.00015 -0.00009 1.23301 D78 -1.93456 -0.00000 0.00012 -0.00025 -0.00012 -1.93468 D79 -2.69826 -0.00000 -0.00001 -0.00007 -0.00008 -2.69834 D80 0.41726 -0.00000 0.00005 -0.00016 -0.00011 0.41715 D81 0.00633 0.00000 -0.00009 0.00014 0.00005 0.00637 D82 -3.13586 0.00000 -0.00001 0.00012 0.00010 -3.13576 D83 -3.14080 -0.00000 -0.00015 -0.00001 -0.00015 -3.14095 D84 0.00020 -0.00000 -0.00006 -0.00003 -0.00010 0.00010 D85 -3.12136 -0.00001 -0.00095 -0.00029 -0.00124 -3.12260 D86 0.02030 -0.00001 -0.00096 -0.00028 -0.00124 0.01906 D87 0.02085 -0.00001 -0.00103 -0.00026 -0.00129 0.01956 D88 -3.12068 -0.00001 -0.00105 -0.00025 -0.00130 -3.12197 D89 -3.14053 -0.00000 -0.00007 -0.00001 -0.00008 -3.14061 D90 0.00246 -0.00000 -0.00013 -0.00003 -0.00016 0.00230 D91 0.00100 -0.00000 -0.00005 -0.00002 -0.00008 0.00092 D92 -3.13920 -0.00000 -0.00011 -0.00004 -0.00016 -3.13936 D93 3.14098 0.00000 0.00005 0.00001 0.00006 3.14104 D94 -0.00040 0.00000 0.00005 0.00001 0.00006 -0.00033 D95 -0.00055 0.00000 0.00004 0.00002 0.00006 -0.00049 D96 3.14126 0.00000 0.00004 0.00002 0.00006 3.14132 D97 -0.00074 0.00000 0.00003 0.00001 0.00004 -0.00070 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13948 0.00000 0.00009 0.00003 0.00012 3.13960 D100 -0.00134 0.00000 0.00006 0.00002 0.00008 -0.00126 D101 0.00003 0.00000 0.00001 0.00001 0.00002 0.00004 D102 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D103 3.14085 0.00000 0.00004 0.00002 0.00006 3.14091 D104 -0.00022 0.00000 0.00003 0.00001 0.00004 -0.00017 D105 0.00041 -0.00000 -0.00002 -0.00001 -0.00003 0.00038 D106 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D107 3.14148 -0.00000 -0.00001 -0.00001 -0.00002 3.14146 D108 -0.00049 -0.00000 -0.00000 -0.00001 -0.00001 -0.00050 D109 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D110 3.14122 0.00000 -0.00001 -0.00000 -0.00001 3.14122 D111 -3.14136 -0.00000 -0.00001 -0.00000 -0.00001 -3.14137 D112 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004796 0.000006 NO RMS Displacement 0.000857 0.000004 NO Predicted change in Energy=-3.508373D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709122 5.285485 7.306015 2 9 0 -1.131155 7.892325 3.767955 3 9 0 3.826642 9.715703 3.927584 4 8 0 3.135925 5.681610 4.876534 5 1 0 3.380820 5.429883 3.960093 6 7 0 5.339628 7.387062 0.974669 7 7 0 4.513663 5.989378 2.529500 8 7 0 5.004141 7.108439 3.115360 9 7 0 2.011778 7.548795 8.470004 10 7 0 -0.429113 9.364964 15.447133 11 6 0 4.735111 6.207240 1.247387 12 6 0 5.486494 7.927468 2.170701 13 6 0 4.929920 7.266186 4.558385 14 6 0 3.523779 6.993541 5.055500 15 6 0 2.377627 8.047828 4.913859 16 6 0 1.039099 7.526520 4.554597 17 6 0 0.084121 8.357633 4.103753 18 6 0 0.278360 9.789107 4.206818 19 6 0 1.554718 10.217517 4.187445 20 6 0 2.588431 9.400220 4.375415 21 6 0 3.028337 7.621927 6.287510 22 6 0 2.278176 6.933271 7.357632 23 6 0 1.070339 5.488669 8.884955 24 6 0 1.324230 6.745656 9.353067 25 6 0 0.940341 7.292593 10.667562 26 6 0 0.261048 6.515977 11.612746 27 6 0 -0.093371 7.043777 12.841344 28 6 0 0.229918 8.369366 13.147313 29 6 0 0.908805 9.155006 12.212252 30 6 0 1.258189 8.616776 10.985623 31 6 0 -0.134826 8.920570 14.419835 32 1 0 4.450727 5.490369 0.490545 33 1 0 5.923577 8.889046 2.395301 34 1 0 0.833586 6.471310 4.671227 35 1 0 -0.577816 10.408395 4.467835 36 1 0 3.633279 8.427031 6.690762 37 1 0 0.554082 4.676073 9.373332 38 1 0 0.004055 5.486227 11.393431 39 1 0 -0.619356 6.434230 13.566812 40 1 0 1.159218 10.182447 12.449799 41 1 0 1.783940 9.218908 10.255587 42 1 0 5.268315 8.266745 4.808036 43 1 0 5.591096 6.534724 5.029788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.232653 0.000000 3 F 5.960245 5.284878 0.000000 4 O 2.845182 4.931955 4.201369 0.000000 5 H 3.743077 5.143778 4.309067 0.981430 0.000000 6 N 7.594942 7.066030 4.053567 4.794729 4.071883 7 N 5.583549 6.084320 4.038828 2.738878 1.908655 8 N 5.633995 6.219502 2.973892 2.937313 2.483202 9 N 2.563015 5.666155 5.350028 4.202751 5.167530 10 N 9.353716 11.792571 12.285540 11.747943 12.726058 11 C 6.834707 6.603472 4.507558 4.000549 3.130041 12 C 6.900729 6.807770 3.006581 4.229727 3.724743 13 C 4.673990 6.144384 2.759577 2.414647 2.475817 14 C 3.357865 4.912636 2.962108 1.379719 1.914518 15 C 3.714815 3.694431 2.419544 2.485035 2.961368 16 C 3.611298 2.337225 3.599454 2.811408 3.198903 17 C 4.725802 1.343938 3.985204 4.131802 4.411414 18 C 5.651081 2.403563 3.560009 5.048339 5.356208 19 C 5.837316 3.577206 2.341150 4.852784 5.129110 20 C 5.127636 4.059320 1.353975 3.791957 4.069883 21 C 2.869956 4.870590 3.254295 2.401512 3.216546 22 C 1.744043 5.042728 4.680268 2.908305 3.875471 23 C 1.715336 6.066946 7.073935 4.513459 5.440225 24 C 2.543749 6.207837 6.672265 4.945076 5.919881 25 C 3.989925 7.228786 7.722014 6.399364 7.376704 26 C 4.707330 8.085376 9.056127 7.371407 8.335207 27 C 6.081154 9.171882 10.097564 8.701842 9.672191 28 C 6.768983 9.489597 9.987615 9.169226 10.147599 29 C 6.299592 8.778494 8.801357 8.416490 9.385389 30 C 4.984010 7.637311 7.590817 7.032927 8.001245 31 C 8.198806 10.747675 11.243345 10.595436 11.573715 32 H 7.349083 6.904217 5.482350 4.582814 3.631270 33 H 7.406916 7.255817 2.725507 4.920891 4.569463 34 H 3.019082 2.587546 4.476324 2.442650 2.842302 35 H 6.287254 2.669573 4.491207 6.025064 6.380766 36 H 3.735001 5.615029 3.055032 3.328082 4.062412 37 H 2.445261 6.678664 8.109482 5.281876 6.153198 38 H 4.433342 8.076255 9.393589 7.233031 8.164572 39 H 6.777831 9.919958 11.110791 9.496815 10.454624 40 H 7.123282 9.266331 8.942100 9.028801 9.979854 41 H 4.917051 7.235121 6.668063 6.578340 7.519307 42 H 5.272160 6.494242 2.225555 3.351821 3.511329 43 H 4.670282 6.973089 3.800892 2.603682 2.692627 6 7 8 9 10 6 N 0.000000 7 N 2.247941 0.000000 8 N 2.184660 1.355027 0.000000 9 N 8.202488 6.631803 6.149827 0.000000 10 N 15.704862 14.236954 13.663264 7.611619 0.000000 11 C 1.353439 1.319210 2.091377 7.834699 15.436101 12 C 1.320644 2.198029 1.340095 7.204045 14.605631 13 C 3.609085 2.433081 1.453518 4.888372 12.316206 14 C 4.483899 2.892903 2.443116 3.775354 11.368159 15 C 4.972653 3.805921 3.318980 3.609578 10.980096 16 C 5.597311 4.305394 4.238839 4.034479 11.143737 17 C 6.193023 5.263815 5.171460 4.840891 11.399578 18 C 6.467847 5.932043 5.541684 5.118446 11.270541 19 C 5.714801 5.420452 4.765946 5.066685 11.464860 20 C 4.815285 4.329869 3.560289 4.530559 11.475616 21 C 5.798578 4.358216 3.772268 2.408739 9.944387 22 C 7.093705 5.403629 5.045636 1.298926 8.870319 23 C 9.187130 7.245619 7.168450 2.302740 7.767638 24 C 9.313022 7.570040 7.251369 1.377518 6.860950 25 C 10.644944 8.983042 8.578120 2.458226 5.386504 26 C 11.820298 10.043276 9.749539 3.742806 4.826549 27 C 13.055777 11.343308 10.981055 4.878043 3.505819 28 C 13.238102 11.694134 11.181379 5.072039 2.591275 29 C 12.208239 10.806104 10.183990 4.219109 3.506931 30 C 10.880696 9.434370 8.845805 2.834928 4.828235 31 C 14.597733 13.098871 12.549262 6.472261 1.157338 32 H 2.149875 2.100074 3.132742 8.594031 16.202619 33 H 2.148290 3.227064 2.129416 7.348501 14.523549 34 H 5.899793 4.285116 4.496685 4.120658 11.228882 35 H 7.506451 7.014842 6.623982 5.558837 11.029771 36 H 6.055319 4.902381 4.049870 2.562473 9.698287 37 H 10.039346 8.015054 8.054915 3.345656 7.735853 38 H 11.858842 9.957862 9.806064 4.102629 5.627142 39 H 13.963504 12.180642 11.887435 5.843164 3.487263 40 H 12.528712 11.280358 10.552948 4.847860 3.489282 41 H 10.106138 8.807592 8.112128 2.455502 5.645448 42 H 3.933654 3.308720 2.067998 4.952827 12.118464 43 H 4.151350 2.776635 2.082955 5.067046 12.360189 11 12 13 14 15 11 C 0.000000 12 C 2.091954 0.000000 13 C 3.481670 2.539312 0.000000 14 C 4.072753 3.611998 1.516143 0.000000 15 C 4.731650 4.147825 2.692866 1.563729 0.000000 16 C 5.132119 5.061921 3.899523 2.590098 1.480705 17 C 5.866406 5.753900 4.987956 3.820708 2.452023 18 C 6.438217 5.893737 5.303371 4.366714 2.817602 19 C 5.902640 4.976991 4.498882 3.876176 2.431544 20 C 4.958621 3.927917 3.173350 2.670111 1.470825 21 C 5.506111 4.804582 2.594695 1.469075 1.578523 22 C 6.625613 6.179481 3.870189 2.618201 2.687779 23 C 8.501725 8.398296 6.064251 4.790484 4.901826 24 C 8.810564 8.384957 6.021705 4.834103 4.744667 25 C 10.213616 9.657495 7.296539 6.185372 5.978400 26 C 11.293946 10.883465 8.492655 7.339684 7.190380 27 C 12.587051 12.073873 9.689702 8.585201 8.364148 28 C 12.906579 12.178377 9.852751 8.844199 8.515035 29 C 11.981578 11.103820 8.849784 7.920172 7.526608 30 C 10.617348 9.800844 7.524299 6.552415 6.200255 31 C 14.303560 13.513948 11.208784 10.236680 9.871053 32 H 1.080550 3.136111 4.464356 4.894648 5.513986 33 H 3.149960 1.079870 2.880966 4.053224 4.429960 34 H 5.197529 5.479286 4.174267 2.767224 2.219987 35 H 7.499879 6.943175 6.341674 5.369326 3.808655 36 H 5.980957 4.910695 2.752430 2.177376 2.208585 37 H 9.265876 9.315480 7.002882 5.730047 5.880557 38 H 11.218064 11.003433 8.611054 7.404717 7.360741 39 H 13.434659 13.014703 10.613122 9.482659 9.298344 40 H 12.413030 11.378493 9.219392 8.392612 7.926634 41 H 9.946216 8.985661 6.794735 5.917787 5.500723 42 H 4.147781 2.668004 1.085337 2.173866 2.900897 43 H 3.891852 3.181989 1.092891 2.117776 3.553774 16 17 18 19 20 16 C 0.000000 17 C 1.343871 0.000000 18 C 2.412255 1.448264 0.000000 19 C 2.764440 2.372515 1.346478 0.000000 20 C 2.437886 2.726235 2.348635 1.331115 0.000000 21 C 2.639917 3.738778 4.072876 3.649508 2.648009 22 C 3.121580 4.174974 4.699222 4.621661 3.882746 23 C 4.786002 5.662461 6.403590 6.683055 6.159609 24 C 4.869945 5.629532 6.069622 6.228209 5.781171 25 C 6.118236 6.704551 6.957874 7.136144 6.837353 26 C 7.172449 7.733561 8.097002 8.397028 8.131084 27 C 8.377691 8.837602 9.068079 9.363695 9.187863 28 C 8.671790 9.044743 9.052649 9.243917 9.141742 29 C 7.829982 8.189240 8.055217 8.120570 8.018559 30 C 6.526465 6.986109 6.948857 6.990387 6.788090 31 C 10.032168 10.333750 10.258207 10.451720 10.418089 32 H 5.683453 6.351671 7.049715 6.663322 5.817843 33 H 5.511548 6.107410 5.996681 4.905460 3.912205 34 H 1.081345 2.107591 3.395840 3.845536 3.427171 35 H 3.305623 2.185484 1.088432 2.159342 3.324166 36 H 3.479066 4.392488 4.390981 3.713873 2.720227 37 H 5.619653 6.445402 7.274064 7.655214 7.171842 38 H 7.211364 7.835227 8.380777 8.758761 8.441024 39 H 9.228412 9.682140 9.983515 10.344679 10.176874 40 H 8.330822 8.610590 8.299239 8.271889 8.237124 41 H 5.993351 6.440205 6.259353 6.154032 5.937719 42 H 4.300981 5.232604 5.251543 4.240454 2.941718 43 H 4.682964 5.874292 6.284382 5.528549 4.201818 21 22 23 24 25 21 C 0.000000 22 C 1.477211 0.000000 23 C 3.889893 2.424553 0.000000 24 C 3.615173 2.219678 1.365139 0.000000 25 C 4.863439 3.588112 2.539435 1.474588 0.000000 26 C 6.102389 4.727466 3.025088 2.507839 1.399266 27 C 7.282311 5.975578 4.407448 3.777108 2.419876 28 C 7.446255 6.306991 5.212717 4.269691 2.795229 29 C 6.476520 5.511680 4.953688 3.761979 2.419843 30 C 5.118145 4.127575 3.772685 2.484088 1.398446 31 C 8.821949 7.723124 6.623086 5.703616 4.229166 32 H 6.338102 7.345668 9.049483 9.481299 10.915242 33 H 5.013711 6.460553 8.788179 8.611540 9.788340 34 H 2.958585 3.084967 4.333260 4.715466 6.053258 35 H 4.907134 5.346410 6.814035 6.395227 7.102791 36 H 1.084786 2.124227 4.474049 3.904689 4.934957 37 H 4.931764 3.482885 1.079512 2.208328 2.944555 38 H 6.306975 4.853167 2.725697 2.737172 2.160203 39 H 8.228276 6.870126 5.066452 4.650823 3.402219 40 H 6.929912 6.143238 5.894707 4.629095 3.402284 41 H 4.454717 3.723781 4.037641 2.672612 2.142912 42 H 2.760822 4.149642 6.477807 6.206998 7.349447 43 H 3.054769 4.068556 6.032727 6.077943 7.347679 26 27 28 29 30 26 C 0.000000 27 C 1.383343 0.000000 28 C 2.406433 1.398327 0.000000 29 C 2.782709 2.420206 1.397303 0.000000 30 C 2.408513 2.782938 2.406545 1.384334 0.000000 31 C 3.717329 2.452693 1.433937 2.453069 3.718414 32 H 11.929319 13.251572 13.649090 12.781753 11.406725 33 H 11.075061 12.195429 12.177585 11.026840 9.779243 34 H 6.965234 8.242438 8.706955 8.004682 6.682433 35 H 8.179509 9.037201 8.952286 7.984800 7.004454 36 H 6.264982 7.323317 7.298852 6.199964 4.911505 37 H 2.913089 4.248803 5.290409 5.314709 4.315599 38 H 1.083756 2.128827 3.382248 3.866390 3.396984 39 H 2.144800 1.083749 2.154529 3.401871 3.866681 40 H 3.866571 3.401990 2.153460 1.083869 2.145911 41 H 3.386284 3.865440 3.390986 2.144407 1.082556 42 H 8.627978 9.735367 9.743692 8.638099 7.373345 43 H 8.470249 9.674333 9.899614 8.965351 7.653822 31 32 33 34 35 31 C 0.000000 32 H 15.060502 0.000000 33 H 13.464571 4.165140 0.000000 34 H 10.098122 5.614629 6.077277 0.000000 35 H 10.072348 8.080350 6.990846 4.187370 0.000000 36 H 8.612826 6.909045 4.889776 3.967575 5.157570 37 H 6.630048 9.734004 9.760817 5.040912 7.629195 38 H 4.579641 11.774797 11.295409 6.844453 8.516466 39 H 2.672883 14.056507 13.177205 9.013537 9.929103 40 H 2.673561 13.261727 11.201113 8.624660 8.171909 41 H 4.594740 10.787484 8.889854 6.295836 6.363242 42 H 11.045728 5.197831 2.576415 4.786348 6.235355 43 H 11.253952 4.795398 3.548788 4.771424 7.305929 36 37 38 39 40 36 H 0.000000 37 H 5.545028 0.000000 38 H 6.628325 2.244923 0.000000 39 H 8.326837 4.696099 2.451720 0.000000 40 H 6.509145 6.336482 4.950232 4.296531 0.000000 41 H 4.093299 4.788348 4.289007 4.949189 2.476540 42 H 2.498738 7.480565 8.877564 10.711626 8.885445 43 H 3.189469 6.905974 8.532898 10.557490 9.381045 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.000590 1.775741 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195251 0.0637292 0.0615830 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9204301152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000669 -0.000481 0.000308 Rot= 1.000000 0.000009 -0.000007 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1035 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2339 1821. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595394 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007979 0.000008827 -0.000001733 2 9 0.000020416 0.000016075 0.000003944 3 9 0.000021100 0.000000247 -0.000009436 4 8 -0.000002817 0.000004503 0.000010597 5 1 0.000001348 0.000000635 -0.000011008 6 7 -0.000022205 0.000010933 0.000026297 7 7 0.000001049 -0.000009745 -0.000004153 8 7 -0.000016605 0.000011920 0.000019625 9 7 -0.000000774 0.000002536 -0.000007732 10 7 -0.000011939 0.000020807 0.000042307 11 6 0.000016874 0.000000216 -0.000009269 12 6 0.000029556 -0.000008930 -0.000039554 13 6 0.000012901 0.000001151 -0.000006496 14 6 -0.000025387 -0.000006625 0.000014707 15 6 0.000020271 -0.000000340 -0.000024082 16 6 0.000004594 -0.000003144 0.000000828 17 6 -0.000029419 -0.000017302 -0.000003270 18 6 0.000008876 0.000010631 -0.000000526 19 6 0.000005812 0.000001304 0.000007220 20 6 -0.000026033 -0.000012412 0.000011388 21 6 0.000006349 0.000007110 0.000007438 22 6 0.000007626 0.000004493 -0.000000743 23 6 0.000001507 -0.000013546 0.000005451 24 6 -0.000006485 -0.000003233 -0.000000479 25 6 -0.000003236 -0.000010729 -0.000001584 26 6 -0.000007552 -0.000001367 0.000007550 27 6 -0.000000720 -0.000010477 -0.000007562 28 6 0.000002134 0.000009911 -0.000000432 29 6 0.000002716 -0.000006850 -0.000010836 30 6 0.000006124 0.000020943 0.000011361 31 6 0.000010133 -0.000025713 -0.000043200 32 1 -0.000002074 -0.000000706 0.000003897 33 1 0.000000184 -0.000002427 0.000003616 34 1 0.000001472 0.000002013 0.000000431 35 1 -0.000003355 -0.000002410 -0.000002335 36 1 -0.000002681 -0.000004192 0.000003521 37 1 0.000000021 0.000003363 0.000004006 38 1 -0.000002919 0.000002416 -0.000001335 39 1 -0.000001796 -0.000000174 -0.000000648 40 1 0.000000793 0.000001496 0.000000443 41 1 -0.000001719 -0.000002834 0.000001402 42 1 0.000000276 -0.000000172 -0.000000228 43 1 -0.000006439 0.000001797 0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043200 RMS 0.000011929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048627 RMS 0.000005787 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.31D-08 DEPred=-3.51D-08 R= 9.42D-01 Trust test= 9.42D-01 RLast= 3.27D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00129 0.00373 0.00760 0.01072 0.01169 Eigenvalues --- 0.01449 0.01508 0.01626 0.01718 0.01803 Eigenvalues --- 0.01838 0.01860 0.01988 0.02079 0.02116 Eigenvalues --- 0.02118 0.02145 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02228 0.02235 0.02239 0.02347 Eigenvalues --- 0.02392 0.02441 0.02506 0.02533 0.02537 Eigenvalues --- 0.02618 0.02916 0.03460 0.03645 0.04202 Eigenvalues --- 0.04830 0.05518 0.05731 0.06201 0.06609 Eigenvalues --- 0.08534 0.09106 0.09265 0.11135 0.12903 Eigenvalues --- 0.13249 0.15767 0.15870 0.15943 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16091 0.16203 Eigenvalues --- 0.16735 0.17749 0.17859 0.20413 0.21086 Eigenvalues --- 0.22026 0.22788 0.22923 0.23170 0.23413 Eigenvalues --- 0.23879 0.24205 0.24374 0.24625 0.24974 Eigenvalues --- 0.24996 0.25067 0.25835 0.26013 0.27512 Eigenvalues --- 0.29667 0.30357 0.31117 0.31310 0.32792 Eigenvalues --- 0.33263 0.33321 0.34472 0.34969 0.35002 Eigenvalues --- 0.35243 0.35293 0.35387 0.35456 0.35467 Eigenvalues --- 0.35477 0.35572 0.35698 0.35807 0.35867 Eigenvalues --- 0.35965 0.36117 0.36396 0.40377 0.42168 Eigenvalues --- 0.42743 0.43342 0.45032 0.46012 0.46451 Eigenvalues --- 0.47046 0.47848 0.48082 0.49446 0.49643 Eigenvalues --- 0.50426 0.51333 0.52278 0.52527 0.53503 Eigenvalues --- 0.54918 0.55942 0.56712 0.58663 0.60831 Eigenvalues --- 0.64760 0.65377 1.53944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.36090675D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43370 -0.31053 -0.12317 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063802 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29576 0.00000 -0.00003 0.00000 -0.00002 3.29574 R2 3.24152 0.00000 0.00001 0.00000 0.00001 3.24153 R3 2.53967 -0.00002 0.00002 -0.00003 -0.00001 2.53967 R4 2.55864 0.00002 -0.00002 0.00003 0.00001 2.55865 R5 1.85463 0.00001 0.00003 0.00001 0.00004 1.85467 R6 2.60729 -0.00000 -0.00004 -0.00000 -0.00004 2.60726 R7 2.55763 -0.00001 -0.00002 -0.00000 -0.00003 2.55760 R8 2.49566 -0.00002 0.00000 -0.00003 -0.00003 2.49563 R9 2.56063 0.00001 0.00000 0.00001 0.00001 2.56064 R10 2.49295 0.00000 0.00001 -0.00000 0.00001 2.49296 R11 2.53241 0.00002 0.00000 0.00002 0.00003 2.53244 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45461 -0.00000 0.00000 -0.00000 -0.00000 2.45461 R14 2.60313 0.00001 -0.00001 0.00001 0.00000 2.60314 R15 2.18705 0.00005 -0.00003 0.00002 -0.00001 2.18704 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86509 0.00001 -0.00001 0.00003 0.00002 2.86511 R19 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R20 2.06527 -0.00001 0.00000 -0.00001 -0.00000 2.06526 R21 2.95502 -0.00002 0.00011 -0.00009 0.00003 2.95504 R22 2.77615 -0.00000 -0.00001 0.00001 0.00000 2.77615 R23 2.79813 0.00000 -0.00001 0.00002 0.00001 2.79814 R24 2.77946 -0.00001 -0.00001 -0.00002 -0.00003 2.77943 R25 2.98298 0.00001 -0.00003 0.00003 0.00001 2.98298 R26 2.53955 0.00001 0.00001 0.00000 0.00001 2.53956 R27 2.04345 -0.00000 -0.00001 -0.00000 -0.00001 2.04344 R28 2.73682 0.00001 -0.00004 0.00003 -0.00001 2.73681 R29 2.54447 0.00000 0.00002 -0.00001 0.00001 2.54448 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51544 -0.00000 0.00003 -0.00002 0.00001 2.51546 R32 2.79152 0.00000 -0.00000 -0.00000 -0.00000 2.79152 R33 2.04995 -0.00000 0.00000 -0.00001 -0.00000 2.04995 R34 2.57974 -0.00000 0.00000 -0.00000 0.00000 2.57974 R35 2.03998 -0.00000 0.00000 -0.00000 0.00000 2.03998 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64268 0.00001 -0.00000 0.00002 0.00001 2.64269 R39 2.61414 -0.00001 -0.00001 -0.00001 -0.00002 2.61412 R40 2.04800 -0.00000 0.00000 -0.00000 0.00000 2.04800 R41 2.64246 0.00001 0.00000 0.00001 0.00001 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R43 2.64052 0.00000 -0.00001 0.00000 -0.00000 2.64052 R44 2.70975 -0.00000 0.00001 -0.00001 0.00000 2.70975 R45 2.61601 -0.00001 -0.00000 -0.00001 -0.00001 2.61600 R46 2.04822 0.00000 0.00001 0.00000 0.00001 2.04822 R47 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 A1 1.55315 0.00001 0.00000 0.00002 0.00002 1.55317 A2 1.87011 -0.00001 0.00003 -0.00003 -0.00000 1.87011 A3 1.79660 0.00001 0.00000 0.00001 0.00001 1.79662 A4 1.79574 -0.00000 -0.00002 -0.00000 -0.00002 1.79572 A5 1.90737 -0.00001 0.00001 -0.00001 0.00000 1.90737 A6 2.09484 -0.00000 -0.00001 -0.00001 -0.00002 2.09482 A7 2.28086 0.00001 -0.00001 0.00002 0.00001 2.28087 A8 1.95526 0.00000 -0.00000 0.00001 0.00000 1.95527 A9 1.99849 -0.00000 0.00001 0.00000 0.00001 1.99850 A10 2.15885 0.00000 -0.00001 0.00002 0.00001 2.15886 A11 2.12585 -0.00000 -0.00000 -0.00002 -0.00003 2.12582 A12 1.92654 -0.00000 -0.00001 -0.00000 -0.00001 1.92653 A13 2.21149 0.00000 -0.00003 0.00002 -0.00001 2.21147 A14 2.14515 -0.00000 0.00004 -0.00002 0.00002 2.14517 A15 1.93195 0.00001 0.00001 0.00001 0.00002 1.93197 A16 1.88861 -0.00000 -0.00000 -0.00001 -0.00001 1.88860 A17 1.90148 0.00000 -0.00001 0.00001 0.00000 1.90149 A18 1.96008 -0.00000 0.00001 -0.00001 0.00000 1.96009 A19 1.87476 -0.00000 -0.00000 -0.00001 -0.00001 1.87474 A20 1.90622 0.00000 -0.00001 0.00001 0.00000 1.90622 A21 1.97054 0.00001 0.00002 0.00001 0.00003 1.97057 A22 2.00788 -0.00000 -0.00001 0.00001 -0.00000 2.00787 A23 2.00502 -0.00000 -0.00002 0.00002 -0.00000 2.00501 A24 2.12803 -0.00001 0.00003 -0.00005 -0.00002 2.12801 A25 2.10695 -0.00000 -0.00001 -0.00001 -0.00002 2.10692 A26 2.03442 -0.00000 -0.00005 0.00004 -0.00001 2.03441 A27 2.15081 -0.00000 0.00000 0.00000 0.00000 2.15081 A28 1.94385 0.00000 0.00002 -0.00001 0.00001 1.94386 A29 2.08150 -0.00000 0.00003 -0.00003 -0.00001 2.08149 A30 2.10316 -0.00000 0.00001 -0.00001 -0.00000 2.10316 A31 2.10139 -0.00000 -0.00002 -0.00001 -0.00003 2.10136 A32 2.08196 -0.00000 0.00002 -0.00001 0.00001 2.08197 A33 2.09975 0.00000 0.00000 0.00001 0.00002 2.09976 A34 2.10864 0.00001 -0.00002 0.00003 0.00001 2.10865 A35 2.07290 -0.00001 -0.00002 -0.00001 -0.00004 2.07286 A36 2.08529 -0.00000 0.00005 -0.00001 0.00003 2.08533 A37 2.02705 0.00000 0.00003 -0.00001 0.00002 2.02707 A38 2.06456 -0.00001 0.00000 -0.00002 -0.00002 2.06454 A39 2.17496 0.00001 -0.00003 0.00004 0.00001 2.17497 A40 2.13975 -0.00000 -0.00004 0.00002 -0.00002 2.13973 A41 2.05601 -0.00001 0.00000 -0.00001 -0.00001 2.05600 A42 2.11813 0.00000 -0.00003 0.00002 -0.00001 2.11812 A43 2.10012 0.00000 0.00003 -0.00002 0.00001 2.10013 A44 2.18876 0.00000 -0.00001 -0.00001 -0.00002 2.18874 A45 2.02766 0.00000 -0.00002 0.00002 0.00000 2.02767 A46 2.14939 0.00000 0.00002 0.00000 0.00003 2.14941 A47 1.93171 0.00000 -0.00002 0.00004 0.00002 1.93173 A48 1.93895 -0.00000 -0.00001 -0.00001 -0.00002 1.93893 A49 1.98903 -0.00001 0.00001 -0.00002 -0.00001 1.98902 A50 2.19532 -0.00000 -0.00000 0.00000 -0.00000 2.19532 A51 2.09857 0.00001 -0.00000 0.00001 0.00001 2.09858 A52 1.93419 -0.00001 -0.00001 -0.00002 -0.00003 1.93416 A53 2.10060 0.00001 -0.00002 0.00004 0.00002 2.10062 A54 2.24839 -0.00000 0.00002 -0.00002 0.00001 2.24839 A55 1.99309 0.00000 0.00000 0.00001 0.00001 1.99310 A56 2.07732 0.00000 -0.00000 0.00000 0.00000 2.07732 A57 2.21278 -0.00001 0.00000 -0.00001 -0.00001 2.21276 A58 2.12078 -0.00000 0.00000 -0.00001 -0.00001 2.12077 A59 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A60 2.07402 0.00000 -0.00000 0.00001 0.00001 2.07403 A61 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10109 0.00000 -0.00000 -0.00000 -0.00000 2.10108 A63 2.07316 0.00000 0.00000 0.00001 0.00001 2.07317 A64 2.09070 -0.00000 0.00001 -0.00000 0.00000 2.09070 A65 2.09934 0.00000 0.00000 0.00000 0.00001 2.09934 A66 2.09315 0.00000 -0.00001 0.00000 -0.00001 2.09314 A67 2.09314 0.00000 -0.00001 0.00001 -0.00000 2.09313 A68 2.09413 -0.00000 0.00001 -0.00001 -0.00000 2.09413 A69 2.09592 0.00000 0.00000 0.00000 0.00001 2.09592 A70 2.09090 -0.00000 0.00001 -0.00000 0.00001 2.09091 A71 2.09274 0.00000 -0.00001 -0.00000 -0.00001 2.09274 A72 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A73 2.10868 -0.00000 -0.00001 -0.00001 -0.00001 2.10867 A74 2.07565 0.00000 0.00000 -0.00001 -0.00000 2.07565 A75 2.09885 0.00000 0.00000 0.00001 0.00002 2.09887 A76 3.14121 0.00001 -0.00005 0.00004 -0.00001 3.14120 A77 3.14194 -0.00000 -0.00000 0.00001 0.00000 3.14194 D1 0.01009 -0.00000 0.00003 -0.00016 -0.00013 0.00996 D2 3.12701 -0.00000 0.00003 -0.00011 -0.00009 3.12692 D3 -0.00888 0.00000 -0.00002 0.00016 0.00014 -0.00874 D4 3.13789 0.00000 0.00007 0.00009 0.00016 3.13804 D5 -0.81106 0.00000 0.00022 -0.00003 0.00019 -0.81087 D6 1.74076 -0.00001 0.00029 -0.00009 0.00020 1.74096 D7 2.96194 0.00000 0.00024 -0.00004 0.00019 2.96213 D8 -0.00852 0.00001 -0.00009 0.00023 0.00014 -0.00838 D9 3.13375 0.00000 -0.00002 0.00007 0.00005 3.13380 D10 0.00830 -0.00001 0.00013 -0.00033 -0.00020 0.00810 D11 -3.12958 -0.00000 -0.00001 -0.00003 -0.00004 -3.12962 D12 0.00038 -0.00000 0.00007 -0.00017 -0.00010 0.00027 D13 3.12690 -0.00000 -0.00021 -0.00002 -0.00023 3.12667 D14 0.00515 -0.00000 0.00002 -0.00004 -0.00002 0.00513 D15 -3.13710 0.00000 -0.00006 0.00012 0.00006 -3.13703 D16 -0.00577 0.00001 -0.00013 0.00033 0.00020 -0.00557 D17 3.13228 0.00000 0.00001 0.00004 0.00005 3.13233 D18 -3.13015 0.00001 0.00018 0.00016 0.00034 -3.12981 D19 0.00789 -0.00000 0.00032 -0.00013 0.00019 0.00808 D20 -0.87485 -0.00000 -0.00007 -0.00007 -0.00014 -0.87499 D21 -3.02962 -0.00000 -0.00009 -0.00006 -0.00015 -3.02977 D22 1.18291 -0.00000 -0.00007 -0.00007 -0.00014 1.18276 D23 2.24799 0.00000 -0.00041 0.00011 -0.00029 2.24769 D24 0.09321 0.00000 -0.00043 0.00013 -0.00030 0.09291 D25 -1.97745 0.00000 -0.00041 0.00011 -0.00030 -1.97774 D26 -0.00833 0.00000 -0.00003 0.00012 0.00009 -0.00825 D27 -3.12675 0.00000 -0.00003 0.00007 0.00004 -3.12671 D28 0.00124 0.00000 0.00002 0.00001 0.00003 0.00127 D29 -3.13985 -0.00000 -0.00002 -0.00005 -0.00007 -3.13992 D30 1.14602 -0.00000 -0.00003 -0.00005 -0.00008 1.14594 D31 -1.35991 0.00000 -0.00009 -0.00001 -0.00010 -1.36001 D32 -2.66802 -0.00000 -0.00005 -0.00002 -0.00007 -2.66810 D33 -3.02419 -0.00000 -0.00002 -0.00006 -0.00008 -3.02427 D34 0.75306 0.00000 -0.00008 -0.00002 -0.00010 0.75296 D35 -0.55504 -0.00000 -0.00004 -0.00004 -0.00008 -0.55512 D36 -0.92799 -0.00000 -0.00002 -0.00006 -0.00009 -0.92808 D37 2.84926 0.00000 -0.00008 -0.00002 -0.00011 2.84916 D38 1.54115 -0.00000 -0.00005 -0.00004 -0.00008 1.54107 D39 -0.04155 0.00000 -0.00009 0.00009 0.00000 -0.04155 D40 -2.56458 0.00000 -0.00003 0.00002 -0.00001 -2.56459 D41 2.45197 0.00000 -0.00002 0.00005 0.00003 2.45200 D42 -0.07106 -0.00000 0.00004 -0.00002 0.00002 -0.07104 D43 0.09880 -0.00000 0.00008 -0.00003 0.00005 0.09884 D44 2.66952 -0.00000 0.00001 -0.00003 -0.00003 2.66949 D45 -2.35803 -0.00000 0.00008 -0.00006 0.00003 -2.35800 D46 0.21269 -0.00000 0.00001 -0.00006 -0.00005 0.21265 D47 -2.86391 -0.00000 0.00014 -0.00017 -0.00003 -2.86394 D48 0.29171 0.00000 0.00013 -0.00013 -0.00000 0.29171 D49 -0.27018 0.00000 0.00008 -0.00010 -0.00002 -0.27019 D50 2.88545 0.00000 0.00008 -0.00007 0.00001 2.88546 D51 2.30544 -0.00000 0.00017 -0.00019 -0.00002 2.30542 D52 -0.82211 -0.00000 0.00016 -0.00015 0.00001 -0.82210 D53 0.05378 0.00000 -0.00017 0.00029 0.00011 0.05389 D54 3.05410 0.00000 -0.00013 0.00020 0.00007 3.05417 D55 -2.49709 0.00000 -0.00010 0.00020 0.00010 -2.49699 D56 0.50323 0.00000 -0.00005 0.00011 0.00006 0.50329 D57 1.21845 0.00000 -0.00019 0.00030 0.00011 1.21856 D58 -2.06441 0.00000 -0.00014 0.00021 0.00006 -2.06435 D59 -0.20761 0.00000 -0.00009 0.00011 0.00002 -0.20759 D60 -2.56222 0.00000 -0.00009 0.00008 -0.00001 -2.56223 D61 2.31580 0.00000 0.00000 0.00002 0.00002 2.31582 D62 -0.03882 0.00000 0.00001 -0.00001 -0.00001 -0.03882 D63 3.13483 -0.00000 -0.00001 0.00000 -0.00000 3.13482 D64 -0.20243 0.00000 -0.00001 0.00005 0.00005 -0.20238 D65 -0.02095 -0.00000 -0.00000 -0.00003 -0.00003 -0.02098 D66 2.92498 0.00000 -0.00000 0.00002 0.00002 2.92500 D67 -2.84132 0.00000 -0.00011 0.00005 -0.00006 -2.84138 D68 0.48601 -0.00000 -0.00013 0.00003 -0.00010 0.48591 D69 0.49193 -0.00000 -0.00011 -0.00000 -0.00011 0.49182 D70 -2.46393 -0.00000 -0.00013 -0.00002 -0.00015 -2.46409 D71 -0.26422 0.00000 0.00015 0.00001 0.00016 -0.26407 D72 2.67847 0.00000 0.00017 0.00002 0.00020 2.67867 D73 2.75168 -0.00000 -0.00001 -0.00017 -0.00017 2.75151 D74 -0.24352 -0.00000 -0.00006 -0.00007 -0.00013 -0.24366 D75 -0.10333 0.00000 -0.00011 -0.00019 -0.00030 -0.10364 D76 3.01216 0.00000 -0.00012 -0.00014 -0.00025 3.01190 D77 1.23301 -0.00001 -0.00003 -0.00025 -0.00029 1.23272 D78 -1.93468 -0.00000 -0.00004 -0.00020 -0.00024 -1.93492 D79 -2.69834 -0.00000 -0.00004 -0.00020 -0.00024 -2.69858 D80 0.41715 -0.00000 -0.00004 -0.00015 -0.00019 0.41696 D81 0.00637 -0.00000 0.00001 -0.00013 -0.00013 0.00625 D82 -3.13576 -0.00000 0.00004 -0.00006 -0.00002 -3.13578 D83 -3.14095 -0.00000 -0.00009 -0.00005 -0.00014 -3.14109 D84 0.00010 0.00000 -0.00005 0.00002 -0.00003 0.00007 D85 -3.12260 -0.00000 -0.00069 -0.00015 -0.00084 -3.12345 D86 0.01906 -0.00000 -0.00070 -0.00016 -0.00085 0.01820 D87 0.01956 -0.00001 -0.00073 -0.00023 -0.00096 0.01860 D88 -3.12197 -0.00001 -0.00073 -0.00023 -0.00097 -3.12294 D89 -3.14061 -0.00000 -0.00004 -0.00001 -0.00006 -3.14067 D90 0.00230 -0.00000 -0.00009 -0.00003 -0.00012 0.00218 D91 0.00092 -0.00000 -0.00004 -0.00001 -0.00005 0.00087 D92 -3.13936 -0.00000 -0.00009 -0.00002 -0.00011 -3.13947 D93 3.14104 0.00000 0.00004 0.00001 0.00005 3.14109 D94 -0.00033 0.00000 0.00004 0.00001 0.00005 -0.00028 D95 -0.00049 0.00000 0.00003 0.00001 0.00004 -0.00045 D96 3.14132 0.00000 0.00003 0.00001 0.00004 3.14136 D97 -0.00070 0.00000 0.00002 0.00000 0.00002 -0.00068 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13960 0.00000 0.00007 0.00002 0.00008 3.13968 D100 -0.00126 0.00000 0.00004 0.00001 0.00005 -0.00121 D101 0.00004 0.00000 0.00001 0.00000 0.00001 0.00006 D102 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D103 3.14091 0.00000 0.00003 0.00001 0.00004 3.14095 D104 -0.00017 0.00000 0.00002 0.00001 0.00003 -0.00014 D105 0.00038 -0.00000 -0.00002 -0.00000 -0.00002 0.00036 D106 -3.14158 -0.00000 -0.00001 -0.00000 -0.00002 3.14159 D107 3.14146 -0.00000 -0.00001 -0.00000 -0.00001 3.14145 D108 -0.00050 -0.00000 -0.00000 -0.00000 -0.00001 -0.00051 D109 -0.00015 -0.00000 -0.00000 -0.00000 -0.00001 -0.00016 D110 3.14122 -0.00000 -0.00000 -0.00000 -0.00001 3.14121 D111 -3.14137 -0.00000 -0.00001 -0.00000 -0.00001 -3.14138 D112 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003524 0.000006 NO RMS Displacement 0.000638 0.000004 NO Predicted change in Energy=-2.152638D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708807 5.285734 7.305890 2 9 0 -1.131230 7.891823 3.767472 3 9 0 3.826293 9.715747 3.927266 4 8 0 3.136049 5.681723 4.876678 5 1 0 3.381239 5.429869 3.960331 6 7 0 5.339533 7.387096 0.974824 7 7 0 4.514280 5.989208 2.529854 8 7 0 5.004330 7.108542 3.115563 9 7 0 2.011564 7.548969 8.469959 10 7 0 -0.428408 9.364632 15.447537 11 6 0 4.735561 6.207049 1.247702 12 6 0 5.486400 7.927625 2.170785 13 6 0 4.929874 7.266521 4.558549 14 6 0 3.523713 6.993706 5.055538 15 6 0 2.377428 8.047838 4.913672 16 6 0 1.039001 7.526307 4.554339 17 6 0 0.083964 8.357279 4.103348 18 6 0 0.278009 9.788786 4.206249 19 6 0 1.554314 10.217372 4.187034 20 6 0 2.588104 9.400192 4.375123 21 6 0 3.028063 7.622158 6.287431 22 6 0 2.277929 6.933481 7.357560 23 6 0 1.070231 5.488787 8.884938 24 6 0 1.324083 6.745787 9.353038 25 6 0 0.940319 7.292653 10.667598 26 6 0 0.260218 6.516288 11.612410 27 6 0 -0.094009 7.043990 12.841095 28 6 0 0.230263 8.369237 13.147531 29 6 0 0.909923 9.154629 12.212826 30 6 0 1.259122 8.616508 10.986105 31 6 0 -0.134281 8.920335 14.420158 32 1 0 4.451374 5.489999 0.490957 33 1 0 5.923160 8.889383 2.395236 34 1 0 0.833608 6.471087 4.671061 35 1 0 -0.578313 10.407988 4.466998 36 1 0 3.632868 8.427366 6.690678 37 1 0 0.554133 4.676127 9.373378 38 1 0 0.002392 5.486830 11.392699 39 1 0 -0.620629 6.434646 13.566277 40 1 0 1.161083 10.181809 12.450733 41 1 0 1.785464 9.218445 10.256339 42 1 0 5.268060 8.267184 4.808065 43 1 0 5.591113 6.535261 5.030173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.232391 0.000000 3 F 5.960190 5.284814 0.000000 4 O 2.845153 4.931992 4.201329 0.000000 5 H 3.743070 5.144005 4.309051 0.981449 0.000000 6 N 7.594754 7.065720 4.053323 4.794591 4.071720 7 N 5.583554 6.084688 4.038958 2.738914 1.908640 8 N 5.634000 6.219615 2.973912 2.937315 2.483144 9 N 2.562997 5.666400 5.350161 4.202706 5.167528 10 N 9.353690 11.793517 12.285862 11.747861 12.726024 11 C 6.834596 6.603555 4.507527 4.000484 3.129944 12 C 6.900660 6.807622 3.006420 4.229667 3.724643 13 C 4.674043 6.144411 2.759551 2.414663 2.475768 14 C 3.357847 4.912660 2.962104 1.379700 1.914514 15 C 3.714698 3.694427 2.419530 2.485029 2.961462 16 C 3.611072 2.337234 3.599425 2.811406 3.199060 17 C 4.725546 1.343933 3.985156 4.131811 4.411599 18 C 5.650880 2.403528 3.559984 5.048349 5.356368 19 C 5.837139 3.577199 2.341153 4.852794 5.129253 20 C 5.127507 4.059293 1.353980 3.791940 4.069961 21 C 2.869943 4.870588 3.254330 2.401493 3.216560 22 C 1.744030 5.042768 4.680314 2.908270 3.875475 23 C 1.715343 6.067081 7.074007 4.513421 5.440219 24 C 2.543734 6.208099 6.672384 4.945022 5.919867 25 C 3.989910 7.229251 7.722196 6.399303 7.376686 26 C 4.707312 8.085251 9.056206 7.371362 8.335191 27 C 6.081127 9.171984 10.097693 8.701780 9.672162 28 C 6.768962 9.490368 9.987883 9.169150 10.147570 29 C 6.299570 8.779806 8.801737 8.416399 9.385357 30 C 4.983999 7.638560 7.591172 7.032844 8.001222 31 C 8.198787 10.748556 11.243647 10.595360 11.573687 32 H 7.348926 6.904330 5.482326 4.582728 3.631165 33 H 7.406861 7.255520 2.725224 4.920836 4.569368 34 H 3.018835 2.587576 4.476294 2.442664 2.842481 35 H 6.287107 2.669483 4.491220 6.025106 6.380943 36 H 3.735017 5.615030 3.055124 3.328059 4.062401 37 H 2.445281 6.678872 8.109558 5.281839 6.153189 38 H 4.433317 8.075468 9.393542 7.233001 8.164554 39 H 6.777811 9.919711 11.110862 9.496770 10.454604 40 H 7.123269 9.268104 8.942596 9.028708 9.979827 41 H 4.917036 7.236879 6.668542 6.578239 7.519277 42 H 5.272235 6.494200 2.225496 3.351834 3.511283 43 H 4.670386 6.973132 3.800853 2.603733 2.692582 6 7 8 9 10 6 N 0.000000 7 N 2.247944 0.000000 8 N 2.184654 1.355032 0.000000 9 N 8.202355 6.631839 6.149812 0.000000 10 N 15.704751 14.236930 13.663169 7.611616 0.000000 11 C 1.353424 1.319217 2.091371 7.834660 15.436069 12 C 1.320630 2.198046 1.340109 7.203989 14.605550 13 C 3.609078 2.433074 1.453517 4.888296 12.315978 14 C 4.483769 2.892977 2.443137 3.775339 11.368122 15 C 4.972440 3.806137 3.319049 3.609696 10.980391 16 C 5.597043 4.305669 4.238920 4.034659 11.144258 17 C 6.192731 5.264157 5.171564 4.841105 11.400347 18 C 6.467553 5.932376 5.541789 5.118712 11.271446 19 C 5.714599 5.420795 4.766077 5.066843 11.465482 20 C 4.815074 4.330124 3.560379 4.530685 11.476017 21 C 5.798443 4.358297 3.772291 2.408745 9.944393 22 C 7.093553 5.403670 5.045636 1.298926 8.870316 23 C 9.186970 7.245618 7.168433 2.302752 7.767613 24 C 9.312871 7.570046 7.251338 1.377520 6.860940 25 C 10.644805 8.983042 8.578072 2.458228 5.386495 26 C 11.820152 10.043290 9.749553 3.742813 4.826538 27 C 13.055630 11.343305 10.981039 4.878040 3.505816 28 C 13.237977 11.694118 11.181299 5.072036 2.591272 29 C 12.208124 10.806073 10.183852 4.219101 3.506934 30 C 10.880576 9.434348 8.845675 2.834924 4.828233 31 C 14.597618 13.098853 12.549175 6.472261 1.157333 32 H 2.149867 2.100064 3.132730 8.593981 16.202603 33 H 2.148269 3.227085 2.129439 7.348438 14.523459 34 H 5.899542 4.285362 4.496760 4.120806 11.229324 35 H 7.506128 7.015172 6.624094 5.559240 11.031016 36 H 6.055233 4.902444 4.049895 2.562430 9.698197 37 H 10.039179 8.015034 8.054884 3.345668 7.735818 38 H 11.858676 9.957888 9.806137 4.102633 5.627135 39 H 13.963358 12.180654 11.887461 5.843168 3.487249 40 H 12.528621 11.280322 10.552768 4.847858 3.489284 41 H 10.106026 8.807552 8.111934 2.455489 5.645453 42 H 3.933624 3.308716 2.067986 4.952783 12.118272 43 H 4.151478 2.776569 2.082954 5.066843 12.359670 11 12 13 14 15 11 C 0.000000 12 C 2.091942 0.000000 13 C 3.481659 2.539330 0.000000 14 C 4.072716 3.611945 1.516151 0.000000 15 C 4.731663 4.147721 2.692870 1.563742 0.000000 16 C 5.132139 5.061793 3.899539 2.590109 1.480710 17 C 5.866478 5.753757 4.987967 3.820717 2.452011 18 C 6.438293 5.893588 5.303376 4.366734 2.817607 19 C 5.902771 4.976897 4.498884 3.876192 2.431543 20 C 4.958679 3.927808 3.173340 2.670113 1.470809 21 C 5.506083 4.804530 2.594686 1.469075 1.578525 22 C 6.625558 6.179420 3.870166 2.618188 2.687802 23 C 8.501642 8.398234 6.064225 4.790476 4.901883 24 C 8.810499 8.384890 6.021629 4.834081 4.744770 25 C 10.213562 9.657426 7.296418 6.185347 5.978566 26 C 11.293870 10.883434 8.492673 7.339680 7.190363 27 C 12.586977 12.073827 9.689659 8.585182 8.364195 28 C 12.906537 12.178298 9.852560 8.844165 8.515283 29 C 11.981556 11.103705 8.849458 7.920117 7.527032 30 C 10.617326 9.800730 7.523985 6.552364 6.200680 31 C 14.303527 13.513869 11.208572 10.236646 9.871333 32 H 1.080549 3.136099 4.464336 4.894598 5.514000 33 H 3.149943 1.079869 2.881011 4.053165 4.429778 34 H 5.197533 5.479175 4.174299 2.767241 2.219996 35 H 7.499934 6.943021 6.341713 5.369388 3.808705 36 H 5.980947 4.910677 2.752410 2.177379 2.208602 37 H 9.265779 9.315409 7.002844 5.730037 5.880631 38 H 11.217957 11.003432 8.611212 7.404727 7.360526 39 H 13.434577 13.014685 10.613165 9.482658 9.298296 40 H 12.413038 11.378358 9.218961 8.392552 7.927207 41 H 9.946211 8.985507 6.794272 5.917711 5.501348 42 H 4.147758 2.667999 1.085336 2.173876 2.900865 43 H 3.891886 3.182098 1.092889 2.117771 3.553763 16 17 18 19 20 16 C 0.000000 17 C 1.343876 0.000000 18 C 2.412278 1.448259 0.000000 19 C 2.764469 2.372526 1.346481 0.000000 20 C 2.437885 2.726215 2.348631 1.331122 0.000000 21 C 2.639917 3.738762 4.072885 3.649485 2.647997 22 C 3.121607 4.174995 4.699277 4.621666 3.882757 23 C 4.786079 5.662559 6.403728 6.683125 6.159664 24 C 4.870112 5.629746 6.069888 6.228363 5.781284 25 C 6.118518 6.704935 6.958331 7.136434 6.837555 26 C 7.172378 7.733455 8.096961 8.396959 8.131069 27 C 8.377748 8.837683 9.068234 9.363765 9.187933 28 C 8.672227 9.045374 9.053393 9.244416 9.142069 29 C 7.830741 8.190337 8.056472 8.121453 8.019114 30 C 6.527219 6.987170 6.950055 6.991228 6.788625 31 C 10.032660 10.334468 10.259051 10.452296 10.418463 32 H 5.683478 6.351766 7.049819 6.663483 5.817914 33 H 5.511326 6.107127 5.996368 4.905193 3.911966 34 H 1.081342 2.107601 3.395860 3.845562 3.427169 35 H 3.305664 2.185465 1.088434 2.159354 3.324198 36 H 3.479080 4.392483 4.391006 3.713858 2.720242 37 H 5.619765 6.445553 7.274252 7.655320 7.171916 38 H 7.210907 7.834588 8.380206 8.758316 8.440775 39 H 9.228278 9.681942 9.983382 10.344544 10.176824 40 H 8.331844 8.612080 8.300951 8.273126 8.237887 41 H 5.994442 6.441739 6.261094 6.155302 5.938515 42 H 4.300956 5.232552 5.251482 4.240380 2.941651 43 H 4.682982 5.874304 6.284374 5.528524 4.201783 21 22 23 24 25 21 C 0.000000 22 C 1.477210 0.000000 23 C 3.889912 2.424574 0.000000 24 C 3.615179 2.219681 1.365140 0.000000 25 C 4.863447 3.588114 2.539427 1.474587 0.000000 26 C 6.102403 4.727469 3.025060 2.507836 1.399268 27 C 7.282316 5.975573 4.407413 3.777096 2.419867 28 C 7.446259 6.306988 5.212700 4.269685 2.795224 29 C 6.476518 5.511674 4.953679 3.761972 2.419836 30 C 5.118146 4.127576 3.772694 2.484094 1.398453 31 C 8.821957 7.723124 6.623068 5.703612 4.229163 32 H 6.338062 7.345593 9.049367 9.481215 10.915178 33 H 5.013644 6.460488 8.788128 8.611476 9.788270 34 H 2.958589 3.084987 4.333320 4.715605 6.053496 35 H 4.907216 5.346556 6.814281 6.395640 7.103450 36 H 1.084785 2.124214 4.474051 3.904659 4.934905 37 H 4.931784 3.482908 1.079513 2.208332 2.944547 38 H 6.306985 4.853166 2.725647 2.737162 2.160202 39 H 8.228289 6.870128 5.066419 4.650817 3.402216 40 H 6.929914 6.143240 5.894710 4.629096 3.402283 41 H 4.454707 3.723776 4.037654 2.672614 2.142914 42 H 2.760828 4.149647 6.477820 6.206963 7.349366 43 H 3.054713 4.068475 6.032635 6.077748 7.347386 26 27 28 29 30 26 C 0.000000 27 C 1.383334 0.000000 28 C 2.406431 1.398333 0.000000 29 C 2.782707 2.420206 1.397302 0.000000 30 C 2.408525 2.782942 2.406545 1.384327 0.000000 31 C 3.717327 2.452699 1.433939 2.453073 3.718414 32 H 11.929199 13.251465 13.649053 12.781768 11.406737 33 H 11.075053 12.195399 12.177498 11.026694 9.779097 34 H 6.965138 8.242460 8.707327 8.005338 6.683088 35 H 8.179571 9.037507 8.953321 7.986464 7.006020 36 H 6.265017 7.323317 7.298771 6.199795 4.911327 37 H 2.913047 4.248756 5.290386 5.314700 4.315611 38 H 1.083757 2.128824 3.382252 3.866389 3.396994 39 H 2.144797 1.083751 2.154531 3.401871 3.866688 40 H 3.866574 3.401992 2.153456 1.083873 2.145907 41 H 3.386290 3.865442 3.390988 2.144408 1.082554 42 H 8.628049 9.735377 9.743537 8.637789 7.373044 43 H 8.470221 9.674188 9.899175 8.964660 7.653159 31 32 33 34 35 31 C 0.000000 32 H 15.060481 0.000000 33 H 13.464483 4.165122 0.000000 34 H 10.098540 5.614627 6.077095 0.000000 35 H 10.073513 8.080425 6.990530 4.187403 0.000000 36 H 8.612740 6.909024 4.889756 3.967586 5.157680 37 H 6.630023 9.733873 9.760760 5.041009 7.629497 38 H 4.579644 11.774610 11.295450 6.843983 8.515888 39 H 2.672881 14.056371 13.177218 9.013379 9.929054 40 H 2.673560 13.261800 11.200926 8.625543 8.174147 41 H 4.594745 10.787543 8.889643 6.296772 6.365447 42 H 11.045552 5.197803 2.576437 4.786345 6.235338 43 H 11.253467 4.795421 3.548949 4.771471 7.305956 36 37 38 39 40 36 H 0.000000 37 H 5.545024 0.000000 38 H 6.628432 2.244842 0.000000 39 H 8.326886 4.696047 2.451725 0.000000 40 H 6.508919 6.336485 4.950235 4.296530 0.000000 41 H 4.093000 4.788367 4.289010 4.949193 2.476547 42 H 2.498748 7.480567 8.877783 10.711729 8.885011 43 H 3.189367 6.905865 8.533155 10.557506 9.380148 41 42 43 41 H 0.000000 42 H 6.535829 0.000000 43 H 6.999661 1.775740 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195119 0.0637273 0.0615829 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9148638365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000167 -0.000221 0.000132 Rot= 1.000000 0.000004 -0.000006 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1325. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1972 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3317 321. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595396 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000795 -0.000005966 0.000005245 2 9 0.000017267 0.000011656 0.000003633 3 9 0.000017009 0.000003585 -0.000006452 4 8 0.000003704 -0.000007827 -0.000010154 5 1 -0.000004748 0.000002514 0.000003211 6 7 0.000008278 0.000000782 0.000014517 7 7 -0.000002169 0.000004768 -0.000009663 8 7 -0.000001696 0.000008707 0.000018700 9 7 0.000002517 0.000002379 -0.000002123 10 7 -0.000015041 0.000026049 0.000053804 11 6 -0.000003820 -0.000010960 -0.000006117 12 6 -0.000001347 0.000000924 -0.000023713 13 6 0.000018634 -0.000002263 -0.000004688 14 6 -0.000022670 0.000009239 0.000014684 15 6 0.000018722 -0.000010743 -0.000021879 16 6 0.000002677 0.000008059 0.000001899 17 6 -0.000024686 -0.000021279 -0.000006848 18 6 0.000009826 0.000015453 0.000004213 19 6 0.000007925 -0.000002352 0.000000727 20 6 -0.000026652 -0.000007281 0.000009124 21 6 0.000006214 0.000006514 0.000008069 22 6 -0.000001782 0.000007529 -0.000002979 23 6 -0.000004482 -0.000003456 -0.000006260 24 6 -0.000000811 -0.000004008 0.000003812 25 6 -0.000000968 -0.000005701 -0.000001255 26 6 -0.000004611 -0.000002454 -0.000000149 27 6 -0.000003268 -0.000004936 0.000002551 28 6 0.000001079 0.000005201 -0.000000651 29 6 0.000002592 0.000001791 -0.000004932 30 6 0.000003517 0.000009158 0.000006641 31 6 0.000013404 -0.000031697 -0.000056284 32 1 -0.000000507 -0.000001066 0.000001892 33 1 -0.000001180 -0.000001911 0.000006252 34 1 0.000001101 0.000000769 -0.000000543 35 1 -0.000001298 -0.000002351 -0.000000120 36 1 -0.000003074 -0.000002804 0.000003173 37 1 -0.000000850 0.000003653 0.000001395 38 1 -0.000002809 0.000003251 -0.000000174 39 1 -0.000000971 0.000000385 -0.000001823 40 1 0.000000353 -0.000000926 -0.000000093 41 1 -0.000000924 -0.000001868 0.000000868 42 1 -0.000000628 -0.000001449 0.000001789 43 1 -0.000004622 0.000000933 0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056284 RMS 0.000011199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061635 RMS 0.000005304 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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= -2.32D-08 DEPred=-2.15D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.22D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00301 0.00676 0.01062 0.01151 Eigenvalues --- 0.01448 0.01515 0.01644 0.01726 0.01803 Eigenvalues --- 0.01837 0.01859 0.02016 0.02076 0.02114 Eigenvalues --- 0.02119 0.02147 0.02171 0.02177 0.02206 Eigenvalues --- 0.02209 0.02227 0.02235 0.02239 0.02353 Eigenvalues --- 0.02395 0.02478 0.02517 0.02534 0.02539 Eigenvalues --- 0.02654 0.02995 0.03520 0.04125 0.04663 Eigenvalues --- 0.05264 0.05588 0.05806 0.06569 0.06696 Eigenvalues --- 0.08534 0.09068 0.09256 0.11081 0.12884 Eigenvalues --- 0.13358 0.15545 0.15849 0.15979 0.15995 Eigenvalues --- 0.16000 0.16001 0.16008 0.16076 0.16204 Eigenvalues --- 0.16644 0.17674 0.17838 0.20383 0.21125 Eigenvalues --- 0.22029 0.22813 0.22941 0.23283 0.23496 Eigenvalues --- 0.23863 0.24176 0.24254 0.24681 0.24982 Eigenvalues --- 0.24996 0.25076 0.25796 0.25931 0.27868 Eigenvalues --- 0.29310 0.30315 0.30961 0.31398 0.32684 Eigenvalues --- 0.33268 0.33497 0.34401 0.34982 0.35014 Eigenvalues --- 0.35247 0.35300 0.35356 0.35420 0.35470 Eigenvalues --- 0.35476 0.35578 0.35683 0.35813 0.35950 Eigenvalues --- 0.35967 0.36238 0.36605 0.40414 0.42171 Eigenvalues --- 0.42727 0.43151 0.45741 0.46024 0.46308 Eigenvalues --- 0.46930 0.47354 0.48113 0.49457 0.49611 Eigenvalues --- 0.50038 0.50844 0.51871 0.52382 0.53924 Eigenvalues --- 0.54930 0.56143 0.57556 0.58821 0.61801 Eigenvalues --- 0.65083 0.65695 1.51976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.92334564D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89137 -0.86904 -0.02234 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074014 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29574 0.00001 -0.00002 0.00002 -0.00000 3.29573 R2 3.24153 -0.00000 0.00001 -0.00001 0.00001 3.24153 R3 2.53967 -0.00002 -0.00001 -0.00003 -0.00003 2.53963 R4 2.55865 0.00002 0.00001 0.00002 0.00003 2.55868 R5 1.85467 -0.00000 0.00003 -0.00000 0.00003 1.85470 R6 2.60726 0.00001 -0.00003 0.00002 -0.00002 2.60724 R7 2.55760 0.00000 -0.00003 0.00000 -0.00002 2.55758 R8 2.49563 -0.00001 -0.00002 -0.00001 -0.00003 2.49560 R9 2.56064 0.00001 0.00001 0.00001 0.00002 2.56066 R10 2.49296 -0.00000 0.00001 -0.00000 0.00001 2.49297 R11 2.53244 0.00001 0.00002 0.00001 0.00003 2.53247 R12 2.74675 -0.00000 -0.00000 0.00001 0.00001 2.74676 R13 2.45461 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60314 0.00001 0.00000 0.00000 0.00001 2.60314 R15 2.18704 0.00006 -0.00001 0.00002 0.00001 2.18706 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86511 0.00001 0.00001 0.00003 0.00004 2.86515 R19 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R20 2.06526 -0.00000 -0.00000 -0.00001 -0.00001 2.06525 R21 2.95504 -0.00001 0.00003 -0.00007 -0.00004 2.95501 R22 2.77615 0.00000 0.00000 0.00001 0.00001 2.77616 R23 2.79814 -0.00000 0.00001 0.00001 0.00001 2.79815 R24 2.77943 -0.00001 -0.00003 -0.00000 -0.00003 2.77940 R25 2.98298 0.00001 0.00000 0.00003 0.00004 2.98302 R26 2.53956 0.00000 0.00001 -0.00000 0.00001 2.53956 R27 2.04344 -0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73681 0.00001 -0.00001 0.00003 0.00002 2.73683 R29 2.54448 -0.00000 0.00001 -0.00001 -0.00000 2.54447 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51546 -0.00001 0.00001 -0.00001 -0.00000 2.51545 R32 2.79152 0.00000 -0.00000 -0.00000 -0.00000 2.79152 R33 2.04995 -0.00000 -0.00000 -0.00000 -0.00001 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03998 -0.00000 0.00000 -0.00000 -0.00000 2.03998 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00001 2.64424 R38 2.64269 0.00001 0.00001 0.00001 0.00002 2.64272 R39 2.61412 -0.00000 -0.00002 -0.00000 -0.00002 2.61410 R40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R41 2.64247 0.00000 0.00001 0.00000 0.00001 2.64248 R42 2.04799 -0.00000 0.00000 -0.00000 0.00000 2.04800 R43 2.64052 0.00000 -0.00000 0.00000 0.00000 2.64052 R44 2.70975 -0.00000 0.00000 -0.00001 -0.00000 2.70975 R45 2.61600 -0.00001 -0.00001 -0.00001 -0.00002 2.61598 R46 2.04822 -0.00000 0.00001 -0.00000 0.00001 2.04823 R47 2.04573 -0.00000 -0.00000 -0.00000 -0.00001 2.04572 A1 1.55317 0.00000 0.00002 -0.00000 0.00002 1.55318 A2 1.87011 -0.00000 -0.00000 0.00001 0.00001 1.87012 A3 1.79662 0.00001 0.00001 0.00000 0.00002 1.79663 A4 1.79572 0.00001 -0.00002 0.00003 0.00001 1.79573 A5 1.90737 -0.00001 0.00000 -0.00003 -0.00003 1.90734 A6 2.09482 -0.00000 -0.00001 0.00001 -0.00000 2.09482 A7 2.28087 0.00001 0.00001 0.00002 0.00003 2.28090 A8 1.95527 -0.00000 0.00000 -0.00000 0.00000 1.95527 A9 1.99850 -0.00001 0.00001 -0.00002 -0.00001 1.99849 A10 2.15886 0.00001 0.00001 0.00001 0.00002 2.15889 A11 2.12582 0.00000 -0.00002 0.00001 -0.00002 2.12580 A12 1.92653 0.00000 -0.00001 0.00002 0.00001 1.92654 A13 2.21147 0.00001 -0.00001 0.00002 0.00001 2.21148 A14 2.14517 -0.00001 0.00002 -0.00003 -0.00002 2.14516 A15 1.93197 -0.00000 0.00002 0.00001 0.00003 1.93200 A16 1.88860 0.00000 -0.00001 0.00001 -0.00000 1.88859 A17 1.90149 0.00000 0.00000 0.00001 0.00001 1.90150 A18 1.96009 0.00000 0.00000 -0.00000 0.00000 1.96009 A19 1.87474 -0.00000 -0.00001 -0.00002 -0.00004 1.87471 A20 1.90622 0.00000 0.00000 -0.00000 -0.00000 1.90622 A21 1.97057 0.00000 0.00003 -0.00001 0.00002 1.97058 A22 2.00787 0.00000 -0.00000 -0.00001 -0.00001 2.00786 A23 2.00501 0.00000 -0.00000 0.00002 0.00001 2.00503 A24 2.12801 -0.00000 -0.00002 0.00000 -0.00001 2.12800 A25 2.10692 -0.00000 -0.00002 -0.00001 -0.00003 2.10690 A26 2.03441 -0.00000 -0.00001 0.00002 0.00001 2.03443 A27 2.15081 0.00000 0.00000 0.00006 0.00006 2.15088 A28 1.94386 -0.00000 0.00001 -0.00002 -0.00001 1.94384 A29 2.08149 0.00000 -0.00001 -0.00003 -0.00003 2.08146 A30 2.10316 -0.00000 -0.00000 -0.00003 -0.00003 2.10313 A31 2.10136 0.00000 -0.00003 0.00001 -0.00001 2.10135 A32 2.08197 -0.00000 0.00001 -0.00001 -0.00000 2.08197 A33 2.09976 0.00000 0.00001 0.00000 0.00001 2.09978 A34 2.10865 0.00001 0.00001 0.00002 0.00003 2.10869 A35 2.07286 -0.00000 -0.00003 -0.00000 -0.00004 2.07283 A36 2.08533 -0.00001 0.00003 -0.00002 0.00001 2.08533 A37 2.02707 0.00000 0.00002 -0.00001 0.00000 2.02707 A38 2.06454 -0.00001 -0.00002 -0.00002 -0.00004 2.06450 A39 2.17497 0.00000 0.00001 0.00003 0.00004 2.17501 A40 2.13973 -0.00000 -0.00002 0.00001 -0.00001 2.13972 A41 2.05600 -0.00000 -0.00001 0.00002 0.00002 2.05602 A42 2.11812 -0.00000 -0.00001 -0.00000 -0.00001 2.11810 A43 2.10013 0.00000 0.00001 -0.00001 -0.00000 2.10013 A44 2.18874 0.00000 -0.00002 0.00001 -0.00001 2.18873 A45 2.02767 0.00000 0.00000 0.00002 0.00003 2.02769 A46 2.14941 0.00000 0.00003 -0.00001 0.00002 2.14943 A47 1.93173 0.00000 0.00002 0.00002 0.00004 1.93176 A48 1.93893 -0.00000 -0.00002 -0.00002 -0.00003 1.93890 A49 1.98902 -0.00000 -0.00001 -0.00000 -0.00001 1.98901 A50 2.19532 0.00000 -0.00000 0.00001 0.00001 2.19533 A51 2.09858 -0.00000 0.00001 -0.00001 0.00000 2.09859 A52 1.93416 0.00000 -0.00002 0.00001 -0.00002 1.93414 A53 2.10062 0.00000 0.00002 0.00001 0.00003 2.10065 A54 2.24839 -0.00000 0.00001 -0.00002 -0.00001 2.24838 A55 1.99310 0.00000 0.00001 -0.00000 0.00001 1.99311 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21276 -0.00000 -0.00001 0.00000 -0.00001 2.21275 A58 2.12077 -0.00000 -0.00001 -0.00000 -0.00001 2.12077 A59 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A60 2.07403 0.00000 0.00001 0.00000 0.00001 2.07403 A61 2.10893 -0.00000 -0.00000 -0.00000 -0.00000 2.10893 A62 2.10108 0.00000 -0.00000 0.00000 0.00000 2.10108 A63 2.07317 -0.00000 0.00001 -0.00000 0.00000 2.07317 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09934 0.00000 0.00001 -0.00000 0.00000 2.09935 A66 2.09314 0.00000 -0.00001 0.00001 -0.00000 2.09314 A67 2.09313 0.00000 -0.00000 0.00001 0.00000 2.09314 A68 2.09413 -0.00000 -0.00000 -0.00001 -0.00001 2.09413 A69 2.09592 0.00000 0.00000 -0.00000 0.00000 2.09592 A70 2.09091 -0.00000 0.00001 -0.00001 0.00000 2.09092 A71 2.09274 0.00000 -0.00001 0.00000 -0.00000 2.09273 A72 2.09954 0.00000 -0.00000 0.00000 0.00000 2.09954 A73 2.10867 -0.00000 -0.00001 0.00000 -0.00001 2.10866 A74 2.07565 -0.00000 -0.00000 -0.00000 -0.00001 2.07564 A75 2.09887 0.00000 0.00001 0.00000 0.00002 2.09888 A76 3.14120 0.00001 -0.00001 0.00004 0.00003 3.14123 A77 3.14194 -0.00000 0.00000 -0.00002 -0.00002 3.14193 D1 0.00996 0.00000 -0.00012 0.00019 0.00007 0.01003 D2 3.12692 0.00000 -0.00008 0.00012 0.00004 3.12696 D3 -0.00874 -0.00000 0.00012 -0.00019 -0.00007 -0.00880 D4 3.13804 -0.00000 0.00014 -0.00006 0.00008 3.13812 D5 -0.81087 -0.00000 0.00018 -0.00008 0.00010 -0.81077 D6 1.74096 -0.00001 0.00019 -0.00012 0.00008 1.74103 D7 2.96213 0.00000 0.00018 -0.00008 0.00010 2.96223 D8 -0.00838 -0.00000 0.00012 -0.00014 -0.00002 -0.00840 D9 3.13380 -0.00000 0.00005 -0.00006 -0.00001 3.13378 D10 0.00810 0.00000 -0.00017 0.00022 0.00005 0.00815 D11 -3.12962 -0.00000 -0.00004 0.00001 -0.00003 -3.12965 D12 0.00027 0.00000 -0.00009 0.00013 0.00004 0.00032 D13 3.12667 0.00000 -0.00021 0.00018 -0.00003 3.12664 D14 0.00513 -0.00000 -0.00002 0.00001 -0.00001 0.00512 D15 -3.13703 -0.00000 0.00005 -0.00007 -0.00002 -3.13705 D16 -0.00557 -0.00000 0.00017 -0.00023 -0.00006 -0.00563 D17 3.13233 -0.00000 0.00004 -0.00003 0.00001 3.13234 D18 -3.12981 -0.00001 0.00031 -0.00029 0.00002 -3.12979 D19 0.00808 -0.00000 0.00018 -0.00009 0.00009 0.00818 D20 -0.87499 0.00000 -0.00013 0.00009 -0.00003 -0.87502 D21 -3.02977 0.00000 -0.00013 0.00008 -0.00005 -3.02982 D22 1.18276 -0.00000 -0.00013 0.00008 -0.00005 1.18271 D23 2.24769 0.00000 -0.00028 0.00016 -0.00012 2.24757 D24 0.09291 0.00000 -0.00029 0.00015 -0.00014 0.09277 D25 -1.97774 -0.00000 -0.00028 0.00014 -0.00014 -1.97789 D26 -0.00825 -0.00000 0.00007 -0.00013 -0.00005 -0.00830 D27 -3.12671 -0.00000 0.00004 -0.00007 -0.00003 -3.12674 D28 0.00127 -0.00000 0.00003 -0.00003 0.00000 0.00127 D29 -3.13992 0.00000 -0.00006 0.00003 -0.00003 -3.13996 D30 1.14594 -0.00000 -0.00007 0.00000 -0.00007 1.14587 D31 -1.36001 0.00000 -0.00009 0.00004 -0.00005 -1.36006 D32 -2.66810 -0.00000 -0.00007 0.00001 -0.00006 -2.66815 D33 -3.02427 -0.00000 -0.00007 0.00002 -0.00006 -3.02433 D34 0.75296 0.00000 -0.00009 0.00006 -0.00003 0.75293 D35 -0.55512 -0.00000 -0.00007 0.00003 -0.00004 -0.55516 D36 -0.92808 -0.00000 -0.00008 -0.00000 -0.00008 -0.92816 D37 2.84916 0.00000 -0.00010 0.00004 -0.00006 2.84910 D38 1.54107 -0.00000 -0.00007 0.00001 -0.00007 1.54101 D39 -0.04155 0.00000 -0.00000 0.00008 0.00008 -0.04147 D40 -2.56459 0.00000 -0.00001 -0.00003 -0.00004 -2.56463 D41 2.45200 -0.00000 0.00003 0.00004 0.00007 2.45207 D42 -0.07104 -0.00000 0.00002 -0.00006 -0.00005 -0.07109 D43 0.09884 -0.00000 0.00004 -0.00002 0.00003 0.09887 D44 2.66949 0.00000 -0.00002 0.00001 -0.00001 2.66948 D45 -2.35800 -0.00000 0.00003 -0.00001 0.00001 -2.35799 D46 0.21265 0.00000 -0.00004 0.00002 -0.00002 0.21262 D47 -2.86394 -0.00000 -0.00002 -0.00017 -0.00019 -2.86413 D48 0.29171 -0.00000 0.00000 -0.00014 -0.00014 0.29158 D49 -0.27019 0.00000 -0.00001 -0.00005 -0.00006 -0.27026 D50 2.88546 0.00000 0.00001 -0.00002 -0.00001 2.88545 D51 2.30542 -0.00000 -0.00001 -0.00018 -0.00019 2.30523 D52 -0.82210 -0.00000 0.00001 -0.00015 -0.00014 -0.82224 D53 0.05389 0.00000 0.00009 0.00015 0.00024 0.05413 D54 3.05417 0.00000 0.00006 0.00018 0.00024 3.05441 D55 -2.49699 0.00000 0.00009 0.00003 0.00012 -2.49686 D56 0.50329 0.00000 0.00005 0.00007 0.00012 0.50341 D57 1.21856 0.00000 0.00009 0.00017 0.00026 1.21881 D58 -2.06435 0.00000 0.00005 0.00021 0.00026 -2.06409 D59 -0.20759 0.00000 0.00002 0.00005 0.00007 -0.20752 D60 -2.56223 0.00000 -0.00001 0.00006 0.00005 -2.56218 D61 2.31582 -0.00000 0.00002 -0.00009 -0.00007 2.31575 D62 -0.03882 -0.00000 -0.00001 -0.00008 -0.00009 -0.03891 D63 3.13482 0.00000 -0.00000 0.00003 0.00003 3.13485 D64 -0.20238 -0.00000 0.00004 -0.00001 0.00004 -0.20235 D65 -0.02098 0.00000 -0.00003 0.00001 -0.00002 -0.02100 D66 2.92500 -0.00000 0.00001 -0.00003 -0.00002 2.92498 D67 -2.84138 0.00000 -0.00005 0.00001 -0.00004 -2.84142 D68 0.48591 -0.00000 -0.00009 0.00002 -0.00007 0.48583 D69 0.49182 0.00000 -0.00010 0.00004 -0.00006 0.49176 D70 -2.46409 -0.00000 -0.00014 0.00006 -0.00009 -2.46417 D71 -0.26407 -0.00000 0.00014 -0.00003 0.00012 -0.26395 D72 2.67867 -0.00000 0.00018 -0.00004 0.00014 2.67881 D73 2.75151 0.00000 -0.00016 0.00000 -0.00015 2.75136 D74 -0.24366 -0.00000 -0.00012 -0.00004 -0.00016 -0.24381 D75 -0.10364 0.00000 -0.00028 -0.00000 -0.00028 -0.10392 D76 3.01190 0.00000 -0.00023 -0.00007 -0.00030 3.01160 D77 1.23272 -0.00000 -0.00026 -0.00005 -0.00030 1.23242 D78 -1.93492 -0.00000 -0.00021 -0.00012 -0.00033 -1.93525 D79 -2.69858 -0.00000 -0.00022 -0.00004 -0.00026 -2.69884 D80 0.41696 -0.00000 -0.00017 -0.00011 -0.00028 0.41667 D81 0.00625 0.00000 -0.00011 0.00016 0.00005 0.00630 D82 -3.13578 0.00000 -0.00002 0.00010 0.00009 -3.13569 D83 -3.14109 -0.00000 -0.00013 0.00002 -0.00011 -3.14120 D84 0.00007 -0.00000 -0.00003 -0.00004 -0.00007 -0.00001 D85 -3.12345 -0.00000 -0.00078 -0.00017 -0.00096 -3.12440 D86 0.01820 -0.00000 -0.00079 -0.00017 -0.00096 0.01724 D87 0.01860 -0.00000 -0.00088 -0.00011 -0.00099 0.01761 D88 -3.12294 -0.00000 -0.00089 -0.00011 -0.00100 -3.12394 D89 -3.14067 -0.00000 -0.00005 -0.00001 -0.00006 -3.14073 D90 0.00218 -0.00000 -0.00011 -0.00002 -0.00013 0.00205 D91 0.00087 -0.00000 -0.00005 -0.00001 -0.00005 0.00081 D92 -3.13947 -0.00000 -0.00010 -0.00002 -0.00012 -3.13959 D93 3.14109 0.00000 0.00005 0.00001 0.00005 3.14114 D94 -0.00028 0.00000 0.00004 0.00000 0.00005 -0.00024 D95 -0.00045 0.00000 0.00004 0.00001 0.00004 -0.00041 D96 3.14136 0.00000 0.00004 0.00000 0.00004 3.14140 D97 -0.00068 0.00000 0.00002 0.00000 0.00003 -0.00065 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13968 0.00000 0.00008 0.00001 0.00009 3.13977 D100 -0.00121 0.00000 0.00005 0.00001 0.00006 -0.00115 D101 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D102 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D103 3.14095 0.00000 0.00004 0.00001 0.00004 3.14100 D104 -0.00014 0.00000 0.00003 0.00000 0.00003 -0.00011 D105 0.00036 -0.00000 -0.00002 -0.00000 -0.00002 0.00033 D106 3.14159 -0.00000 -0.00002 -0.00000 -0.00002 3.14157 D107 3.14145 -0.00000 -0.00001 -0.00000 -0.00001 3.14144 D108 -0.00051 0.00000 -0.00001 0.00000 -0.00001 -0.00051 D109 -0.00016 -0.00000 -0.00001 0.00000 -0.00001 -0.00016 D110 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.14138 -0.00000 -0.00001 -0.00000 -0.00001 -3.14140 D112 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004215 0.000006 NO RMS Displacement 0.000740 0.000004 NO Predicted change in Energy=-1.461447D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708548 5.285948 7.305786 2 9 0 -1.131424 7.891152 3.767259 3 9 0 3.825735 9.715891 3.926831 4 8 0 3.136229 5.681823 4.876769 5 1 0 3.381633 5.429883 3.960485 6 7 0 5.339877 7.387042 0.974951 7 7 0 4.514827 5.989185 2.530099 8 7 0 5.004531 7.108732 3.115707 9 7 0 2.011425 7.549125 8.469917 10 7 0 -0.427661 9.364394 15.447906 11 6 0 4.736192 6.206886 1.247933 12 6 0 5.486448 7.927809 2.170822 13 6 0 4.929838 7.266908 4.558664 14 6 0 3.523656 6.993878 5.055541 15 6 0 2.377216 8.047779 4.913431 16 6 0 1.038886 7.525980 4.554093 17 6 0 0.083689 8.356782 4.103117 18 6 0 0.277473 9.788333 4.205999 19 6 0 1.553698 10.217152 4.186820 20 6 0 2.587631 9.400136 4.374828 21 6 0 3.027792 7.622382 6.287328 22 6 0 2.277702 6.933682 7.357471 23 6 0 1.069982 5.488969 8.884845 24 6 0 1.323936 6.745934 9.352988 25 6 0 0.940302 7.292738 10.667613 26 6 0 0.259204 6.516696 11.611977 27 6 0 -0.094820 7.044306 12.840748 28 6 0 0.230634 8.369147 13.147719 29 6 0 0.911254 9.154225 12.213448 30 6 0 1.260256 8.616202 10.986639 31 6 0 -0.133701 8.920142 14.420450 32 1 0 4.452277 5.489631 0.491282 33 1 0 5.922942 8.889709 2.395170 34 1 0 0.833693 6.470727 4.670846 35 1 0 -0.578999 10.407356 4.466683 36 1 0 3.632418 8.427724 6.690569 37 1 0 0.553934 4.676300 9.373320 38 1 0 0.000384 5.487586 11.391812 39 1 0 -0.622222 6.435224 13.565583 40 1 0 1.163314 10.181092 12.451772 41 1 0 1.787333 9.217886 10.257200 42 1 0 5.267796 8.267673 4.808077 43 1 0 5.591139 6.535850 5.030502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231989 0.000000 3 F 5.960219 5.284748 0.000000 4 O 2.845192 4.932039 4.201369 0.000000 5 H 3.743123 5.144206 4.309086 0.981464 0.000000 6 N 7.594776 7.066034 4.053364 4.794582 4.071683 7 N 5.583630 6.085079 4.039065 2.738952 1.908652 8 N 5.634075 6.219859 2.974014 2.937339 2.483140 9 N 2.562987 5.666522 5.350348 4.202703 5.167555 10 N 9.353674 11.794203 12.286174 11.747833 12.726033 11 C 6.834643 6.603989 4.507610 4.000502 3.129937 12 C 6.900711 6.807803 3.006455 4.229672 3.724617 13 C 4.674141 6.144502 2.759669 2.414688 2.475766 14 C 3.357863 4.912692 2.962194 1.379691 1.914522 15 C 3.714591 3.694428 2.419542 2.484993 2.961475 16 C 3.610818 2.337243 3.599402 2.811385 3.199133 17 C 4.725175 1.343916 3.985117 4.131821 4.411746 18 C 5.650498 2.403493 3.559964 5.048351 5.356507 19 C 5.836840 3.577176 2.341155 4.852798 5.129378 20 C 5.127362 4.059254 1.353995 3.791933 4.070015 21 C 2.869945 4.870530 3.254449 2.401501 3.216590 22 C 1.744028 5.042669 4.680425 2.908282 3.875511 23 C 1.715346 6.066824 7.074104 4.513452 5.440270 24 C 2.543721 6.208114 6.672542 4.945025 5.919898 25 C 3.989898 7.229456 7.722404 6.399299 7.376713 26 C 4.707294 8.084712 9.056293 7.371385 8.335229 27 C 6.081099 9.171690 10.097823 8.701782 9.672185 28 C 6.768939 9.490876 9.988155 9.169123 10.147578 29 C 6.299555 8.781002 8.802141 8.416351 9.385355 30 C 4.983998 7.639717 7.591566 7.032807 8.001232 31 C 8.198761 10.749174 11.243948 10.595329 11.573692 32 H 7.348946 6.904856 5.482411 4.582730 3.631146 33 H 7.406913 7.255607 2.725224 4.920837 4.569339 34 H 3.018606 2.587617 4.476266 2.442631 2.842527 35 H 6.286669 2.669391 4.491241 6.025094 6.381072 36 H 3.735040 5.614966 3.055322 3.328070 4.062425 37 H 2.445302 6.678595 8.109648 5.281884 6.153255 38 H 4.433293 8.074152 9.393498 7.233052 8.164606 39 H 6.777786 9.918980 11.110924 9.496793 10.454639 40 H 7.123263 9.269865 8.943126 9.028648 9.979823 41 H 4.917031 7.238695 6.669082 6.578169 7.519267 42 H 5.272331 6.494235 2.225639 3.351853 3.511278 43 H 4.670512 6.973197 3.800973 2.603762 2.692586 6 7 8 9 10 6 N 0.000000 7 N 2.247932 0.000000 8 N 2.184663 1.355041 0.000000 9 N 8.202401 6.631883 6.149812 0.000000 10 N 15.704803 14.236922 13.663083 7.611614 0.000000 11 C 1.353412 1.319222 2.091391 7.834731 15.436141 12 C 1.320614 2.198043 1.340126 7.204011 14.605526 13 C 3.609095 2.433082 1.453521 4.888218 12.315755 14 C 4.483799 2.893040 2.443182 3.775329 11.368091 15 C 4.972480 3.806240 3.319097 3.609854 10.980708 16 C 5.597150 4.305863 4.239032 4.034854 11.144760 17 C 6.193006 5.264492 5.171778 4.841221 11.400921 18 C 6.467906 5.932734 5.542028 5.118753 11.271974 19 C 5.714961 5.421136 4.766320 5.066834 11.465820 20 C 4.815243 4.330323 3.560522 4.530784 11.476337 21 C 5.798489 4.358369 3.772335 2.408747 9.944392 22 C 7.093590 5.403732 5.045671 1.298926 8.870315 23 C 9.187008 7.245686 7.168491 2.302764 7.767601 24 C 9.312911 7.570090 7.251349 1.377524 6.860937 25 C 10.644851 8.983074 8.578059 2.458233 5.386490 26 C 11.820197 10.043361 9.749627 3.742824 4.826543 27 C 13.055671 11.343351 10.981072 4.878040 3.505832 28 C 13.238021 11.694118 11.181234 5.072030 2.591279 29 C 12.208172 10.806038 10.183705 4.219093 3.506933 30 C 10.880627 9.434327 8.845543 2.834925 4.828225 31 C 14.597667 13.098846 12.549097 6.472256 1.157341 32 H 2.149869 2.100057 3.132744 8.594061 16.202721 33 H 2.148255 3.227079 2.129444 7.348448 14.523408 34 H 5.899573 4.285490 4.496820 4.121036 11.229842 35 H 7.506503 7.015530 6.624339 5.559286 11.031678 36 H 6.055306 4.902513 4.049947 2.562349 9.698069 37 H 10.039222 8.015112 8.054952 3.345675 7.735783 38 H 11.858714 9.957999 9.806299 4.102645 5.627145 39 H 13.963402 12.180728 11.887551 5.843175 3.487266 40 H 12.528679 11.280262 10.552556 4.847856 3.489271 41 H 10.106073 8.807487 8.111708 2.455476 5.645448 42 H 3.933646 3.308724 2.067986 4.952710 12.118043 43 H 4.151524 2.776564 2.082964 5.066621 12.359163 11 12 13 14 15 11 C 0.000000 12 C 2.091934 0.000000 13 C 3.481679 2.539369 0.000000 14 C 4.072773 3.611977 1.516173 0.000000 15 C 4.731758 4.147724 2.692861 1.563722 0.000000 16 C 5.132326 5.061843 3.899570 2.590109 1.480718 17 C 5.866848 5.753918 4.988036 3.820731 2.452011 18 C 6.438718 5.893803 5.303438 4.366738 2.817607 19 C 5.903182 4.977133 4.498948 3.876198 2.431528 20 C 4.958894 3.927916 3.173388 2.670129 1.470795 21 C 5.506157 4.804570 2.594691 1.469081 1.578545 22 C 6.625621 6.179455 3.870166 2.618188 2.687833 23 C 8.501701 8.398286 6.064272 4.790495 4.901887 24 C 8.810561 8.384917 6.021585 4.834076 4.744877 25 C 10.213630 9.657443 7.296323 6.185337 5.978747 26 C 11.293928 10.883506 8.492753 7.339700 7.190320 27 C 12.587030 12.073874 9.689668 8.585183 8.364225 28 C 12.906601 12.178285 9.852376 8.844135 8.515550 29 C 11.981631 11.103640 8.849107 7.920062 7.527517 30 C 10.617407 9.800674 7.523649 6.552316 6.201174 31 C 14.303595 13.513851 11.208364 10.236614 9.871632 32 H 1.080547 3.136093 4.464345 4.894645 5.514109 33 H 3.149932 1.079866 2.881049 4.053187 4.429747 34 H 5.197638 5.479172 4.174313 2.767232 2.220001 35 H 7.500371 6.943254 6.341779 5.369392 3.808727 36 H 5.981031 4.910749 2.752419 2.177398 2.208644 37 H 9.265846 9.315470 7.002907 5.730064 5.880632 38 H 11.218001 11.003555 8.611470 7.404775 7.360253 39 H 13.434629 13.014770 10.613278 9.482680 9.298209 40 H 12.413129 11.378255 9.218477 8.392484 7.927872 41 H 9.946295 8.985391 6.793745 5.917626 5.502088 42 H 4.147780 2.668039 1.085335 2.173895 2.900846 43 H 3.891912 3.182181 1.092884 2.117759 3.553721 16 17 18 19 20 16 C 0.000000 17 C 1.343879 0.000000 18 C 2.412294 1.448267 0.000000 19 C 2.764476 2.372532 1.346478 0.000000 20 C 2.437870 2.726195 2.348623 1.331120 0.000000 21 C 2.639914 3.738698 4.072779 3.649373 2.647981 22 C 3.121604 4.174892 4.699120 4.621514 3.882732 23 C 4.786000 5.662336 6.403452 6.682899 6.159606 24 C 4.870227 5.629759 6.069824 6.228277 5.781331 25 C 6.118762 6.705116 6.958433 7.136465 6.837687 26 C 7.172188 7.733027 8.096446 8.396550 8.130936 27 C 8.377706 8.837458 9.067920 9.363495 9.187888 28 C 8.672636 9.045805 9.053764 9.244639 9.142319 29 C 7.831551 8.191353 8.057481 8.122150 8.019643 30 C 6.528035 6.988167 6.951030 6.991901 6.789147 31 C 10.033127 10.334989 10.259523 10.452595 10.418760 32 H 5.683695 6.352201 7.050316 6.663949 5.818151 33 H 5.511326 6.107206 5.996495 4.905345 3.912018 34 H 1.081339 2.107611 3.395876 3.845568 3.427151 35 H 3.305680 2.185450 1.088435 2.159375 3.324226 36 H 3.479092 4.392427 4.390900 3.713744 2.720261 37 H 5.619680 6.445318 7.273962 7.655087 7.171853 38 H 7.210266 7.833537 8.379087 8.757482 8.440376 39 H 9.228000 9.681372 9.982715 10.344023 10.176632 40 H 8.332972 8.613579 8.302513 8.274245 8.238664 41 H 5.995678 6.443341 6.262756 6.156512 5.939360 42 H 4.300965 5.232578 5.251498 4.240396 2.941677 43 H 4.682983 5.874337 6.284385 5.528536 4.201797 21 22 23 24 25 21 C 0.000000 22 C 1.477210 0.000000 23 C 3.889932 2.424594 0.000000 24 C 3.615184 2.219686 1.365141 0.000000 25 C 4.863453 3.588119 2.539421 1.474588 0.000000 26 C 6.102418 4.727476 3.025034 2.507835 1.399271 27 C 7.282321 5.975569 4.407381 3.777085 2.419858 28 C 7.446255 6.306982 5.212680 4.269674 2.795213 29 C 6.476509 5.511670 4.953675 3.761968 2.419831 30 C 5.118143 4.127582 3.772709 2.484105 1.398466 31 C 8.821955 7.723119 6.623045 5.703601 4.229150 32 H 6.338133 7.345652 9.049410 9.481279 10.915259 33 H 5.013672 6.460515 8.788182 8.611496 9.788276 34 H 2.958614 3.085035 4.333298 4.715774 6.053783 35 H 4.907115 5.346383 6.813944 6.395557 7.103566 36 H 1.084781 2.124188 4.474059 3.904610 4.934831 37 H 4.931807 3.482929 1.079511 2.208325 2.944524 38 H 6.307005 4.853172 2.725605 2.737158 2.160204 39 H 8.228302 6.870129 5.066386 4.650810 3.402211 40 H 6.929909 6.143243 5.894717 4.629101 3.402285 41 H 4.454689 3.723773 4.037670 2.672618 2.142918 42 H 2.760833 4.149651 6.477876 6.206926 7.349277 43 H 3.054654 4.068405 6.032643 6.077585 7.347121 26 27 28 29 30 26 C 0.000000 27 C 1.383324 0.000000 28 C 2.406428 1.398340 0.000000 29 C 2.782714 2.420216 1.397302 0.000000 30 C 2.408543 2.782950 2.406538 1.384316 0.000000 31 C 3.717318 2.452698 1.433938 2.453076 3.718407 32 H 11.929232 13.251506 13.649150 12.781912 11.406882 33 H 11.075137 12.195453 12.177466 11.026585 9.778997 34 H 6.965016 8.242477 8.707759 8.006124 6.683881 35 H 8.178939 9.037117 8.953781 7.987713 7.007204 36 H 6.265050 7.323309 7.298654 6.199575 4.911099 37 H 2.912989 4.248693 5.290343 5.314679 4.315613 38 H 1.083756 2.128816 3.382251 3.866395 3.397011 39 H 2.144791 1.083753 2.154537 3.401879 3.866697 40 H 3.866584 3.402003 2.153458 1.083877 2.145901 41 H 3.386300 3.865446 3.390984 2.144405 1.082550 42 H 8.628149 9.735403 9.743353 8.637416 7.372684 43 H 8.470284 9.674120 9.898748 8.963923 7.652449 31 32 33 34 35 31 C 0.000000 32 H 15.060588 0.000000 33 H 13.464442 4.165114 0.000000 34 H 10.099023 5.614753 6.077058 0.000000 35 H 10.074104 8.080939 6.990684 4.187414 0.000000 36 H 8.612618 6.909104 4.889825 3.967616 5.157582 37 H 6.629974 9.733920 9.760822 5.040982 7.629130 38 H 4.579636 11.774587 11.295605 6.843417 8.514530 39 H 2.672876 14.056388 13.177322 9.013174 9.928227 40 H 2.673562 13.261991 11.200757 8.626602 8.176092 41 H 4.594744 10.787723 8.889459 6.297910 6.367453 42 H 11.045343 5.197818 2.576483 4.786347 6.235368 43 H 11.252989 4.795425 3.549045 4.771465 7.305960 36 37 38 39 40 36 H 0.000000 37 H 5.545033 0.000000 38 H 6.628557 2.244752 0.000000 39 H 8.326934 4.695980 2.451722 0.000000 40 H 6.508627 6.336477 4.950244 4.296538 0.000000 41 H 4.092622 4.788374 4.289018 4.949198 2.476552 42 H 2.498770 7.480635 8.878067 10.711867 8.884481 43 H 3.189294 6.905898 8.533561 10.557632 9.379161 41 42 43 41 H 0.000000 42 H 6.535248 0.000000 43 H 6.998616 1.775734 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194956 0.0637250 0.0615830 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9011840586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000402 -0.000411 0.000268 Rot= 1.000000 0.000008 -0.000008 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3300 2694. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3331 3224. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595398 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005043 -0.000009724 0.000002332 2 9 0.000007505 0.000003321 0.000000523 3 9 0.000008195 -0.000002576 -0.000001209 4 8 0.000009464 -0.000018171 -0.000021051 5 1 -0.000008091 0.000006535 0.000015047 6 7 0.000007387 0.000007196 -0.000000310 7 7 -0.000000188 0.000004138 -0.000006479 8 7 -0.000009418 0.000008355 0.000001899 9 7 -0.000000649 0.000002739 0.000000535 10 7 -0.000010132 0.000017495 0.000037680 11 6 -0.000008752 -0.000019748 0.000008047 12 6 0.000005385 -0.000001097 0.000001750 13 6 0.000008222 -0.000003384 -0.000003397 14 6 -0.000012349 0.000021858 0.000004715 15 6 0.000013289 -0.000013940 -0.000013999 16 6 -0.000002097 0.000013705 0.000001619 17 6 -0.000011116 -0.000015157 -0.000004260 18 6 0.000008578 0.000013367 0.000005925 19 6 0.000004410 -0.000001944 -0.000005735 20 6 -0.000011110 0.000001293 0.000006607 21 6 0.000004175 -0.000001017 0.000007227 22 6 0.000001404 0.000003841 -0.000000205 23 6 0.000004053 0.000001874 -0.000007521 24 6 -0.000003480 -0.000000416 0.000003076 25 6 0.000000981 0.000001300 -0.000000894 26 6 -0.000000556 -0.000001531 -0.000008439 27 6 -0.000004307 0.000003438 0.000010970 28 6 -0.000000723 -0.000001681 0.000000367 29 6 0.000001052 0.000007783 0.000003310 30 6 0.000000744 -0.000007048 -0.000000693 31 6 0.000008679 -0.000021360 -0.000041232 32 1 -0.000000298 -0.000000587 -0.000000173 33 1 -0.000001158 0.000000520 0.000006045 34 1 0.000000566 -0.000000136 -0.000002202 35 1 0.000001785 -0.000000793 0.000001745 36 1 -0.000001594 -0.000000172 0.000000889 37 1 -0.000000366 0.000001535 -0.000000715 38 1 -0.000002586 0.000002565 0.000000117 39 1 -0.000000441 0.000001100 -0.000002155 40 1 -0.000000214 -0.000003025 -0.000000215 41 1 0.000000038 -0.000000491 -0.000000540 42 1 -0.000001632 0.000000901 0.000002044 43 1 0.000000387 -0.000000859 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041232 RMS 0.000008560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042791 RMS 0.000004452 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.01D-08 DEPred=-1.46D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.27D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00248 0.00601 0.01045 0.01123 Eigenvalues --- 0.01451 0.01526 0.01615 0.01740 0.01803 Eigenvalues --- 0.01842 0.01859 0.01992 0.02096 0.02119 Eigenvalues --- 0.02146 0.02159 0.02170 0.02176 0.02206 Eigenvalues --- 0.02209 0.02227 0.02235 0.02239 0.02354 Eigenvalues --- 0.02396 0.02486 0.02528 0.02538 0.02552 Eigenvalues --- 0.02646 0.03001 0.03576 0.04321 0.04684 Eigenvalues --- 0.05381 0.05577 0.05789 0.06561 0.06877 Eigenvalues --- 0.08466 0.08938 0.09263 0.11103 0.12806 Eigenvalues --- 0.13297 0.15555 0.15844 0.15988 0.15999 Eigenvalues --- 0.16000 0.16005 0.16014 0.16039 0.16159 Eigenvalues --- 0.16633 0.17774 0.18049 0.20364 0.21147 Eigenvalues --- 0.22045 0.22757 0.22957 0.23079 0.23510 Eigenvalues --- 0.23985 0.24052 0.24347 0.24745 0.24997 Eigenvalues --- 0.25026 0.25372 0.25903 0.25963 0.28157 Eigenvalues --- 0.29072 0.30150 0.31283 0.31712 0.32688 Eigenvalues --- 0.33265 0.33549 0.34412 0.35002 0.35087 Eigenvalues --- 0.35248 0.35315 0.35334 0.35425 0.35475 Eigenvalues --- 0.35485 0.35584 0.35671 0.35813 0.35933 Eigenvalues --- 0.35972 0.36193 0.36509 0.40392 0.42183 Eigenvalues --- 0.42561 0.42800 0.45817 0.46026 0.46626 Eigenvalues --- 0.46902 0.47678 0.48214 0.49613 0.49775 Eigenvalues --- 0.50392 0.51178 0.51935 0.52434 0.54449 Eigenvalues --- 0.55264 0.56305 0.58494 0.59819 0.64781 Eigenvalues --- 0.65755 0.75378 1.37354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.61087217D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 2.25507 -1.25507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088293 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29573 0.00001 -0.00001 0.00001 0.00001 3.29574 R2 3.24153 -0.00000 0.00001 -0.00001 -0.00000 3.24153 R3 2.53963 -0.00001 -0.00004 0.00000 -0.00004 2.53960 R4 2.55868 0.00001 0.00004 -0.00000 0.00003 2.55871 R5 1.85470 -0.00002 0.00004 -0.00003 0.00000 1.85470 R6 2.60724 0.00001 -0.00002 0.00002 -0.00000 2.60724 R7 2.55758 0.00002 -0.00003 0.00003 0.00000 2.55758 R8 2.49560 0.00000 -0.00004 0.00001 -0.00003 2.49557 R9 2.56066 0.00000 0.00002 -0.00000 0.00002 2.56067 R10 2.49297 -0.00001 0.00001 -0.00002 -0.00000 2.49296 R11 2.53247 -0.00001 0.00004 -0.00002 0.00002 2.53249 R12 2.74676 -0.00001 0.00001 -0.00002 -0.00001 2.74674 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60314 -0.00000 0.00001 -0.00000 0.00001 2.60315 R15 2.18706 0.00004 0.00002 0.00001 0.00003 2.18709 R16 2.04194 0.00000 -0.00000 0.00000 -0.00000 2.04194 R17 2.04065 0.00000 -0.00001 0.00000 -0.00000 2.04065 R18 2.86515 -0.00001 0.00005 -0.00003 0.00002 2.86518 R19 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R20 2.06525 -0.00000 -0.00001 0.00000 -0.00001 2.06524 R21 2.95501 -0.00001 -0.00005 -0.00003 -0.00008 2.95493 R22 2.77616 -0.00000 0.00001 -0.00002 -0.00000 2.77616 R23 2.79815 -0.00000 0.00002 -0.00000 0.00002 2.79817 R24 2.77940 -0.00000 -0.00003 0.00000 -0.00003 2.77937 R25 2.98302 0.00000 0.00005 0.00001 0.00006 2.98308 R26 2.53956 -0.00000 0.00001 -0.00001 0.00000 2.53957 R27 2.04343 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73683 0.00001 0.00002 0.00001 0.00003 2.73686 R29 2.54447 -0.00000 -0.00001 -0.00000 -0.00001 2.54447 R30 2.05684 -0.00000 0.00000 -0.00000 0.00000 2.05685 R31 2.51545 -0.00000 -0.00000 -0.00000 -0.00000 2.51545 R32 2.79152 -0.00000 -0.00000 -0.00001 -0.00001 2.79151 R33 2.04994 -0.00000 -0.00001 0.00000 -0.00001 2.04993 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57975 R35 2.03998 -0.00000 -0.00000 -0.00000 -0.00001 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64424 -0.00000 0.00001 -0.00000 0.00000 2.64424 R38 2.64272 -0.00000 0.00003 -0.00001 0.00002 2.64274 R39 2.61410 0.00001 -0.00002 0.00001 -0.00001 2.61409 R40 2.04800 -0.00000 -0.00000 -0.00000 -0.00001 2.04800 R41 2.64248 -0.00000 0.00002 -0.00001 0.00001 2.64249 R42 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70975 -0.00000 -0.00000 -0.00000 -0.00001 2.70974 R45 2.61598 0.00000 -0.00002 0.00001 -0.00001 2.61596 R46 2.04823 -0.00000 0.00001 -0.00001 0.00000 2.04823 R47 2.04572 0.00000 -0.00001 0.00000 -0.00001 2.04572 A1 1.55318 -0.00000 0.00002 -0.00002 0.00000 1.55318 A2 1.87012 -0.00000 0.00001 -0.00002 -0.00001 1.87011 A3 1.79663 0.00000 0.00002 0.00001 0.00003 1.79666 A4 1.79573 0.00000 0.00002 -0.00001 0.00001 1.79574 A5 1.90734 0.00000 -0.00004 0.00003 -0.00001 1.90733 A6 2.09482 -0.00001 -0.00000 -0.00002 -0.00002 2.09480 A7 2.28090 0.00000 0.00004 -0.00001 0.00003 2.28093 A8 1.95527 -0.00000 0.00000 -0.00001 -0.00000 1.95526 A9 1.99849 -0.00001 -0.00001 -0.00000 -0.00001 1.99848 A10 2.15889 0.00000 0.00003 -0.00000 0.00003 2.15891 A11 2.12580 0.00000 -0.00002 0.00001 -0.00001 2.12579 A12 1.92654 -0.00000 0.00001 -0.00002 -0.00001 1.92653 A13 2.21148 0.00001 0.00001 0.00003 0.00003 2.21151 A14 2.14516 -0.00000 -0.00002 -0.00000 -0.00002 2.14514 A15 1.93200 -0.00001 0.00003 -0.00007 -0.00003 1.93197 A16 1.88859 0.00001 -0.00000 0.00002 0.00001 1.88861 A17 1.90150 0.00000 0.00002 -0.00000 0.00001 1.90152 A18 1.96009 0.00000 0.00000 0.00001 0.00001 1.96009 A19 1.87471 0.00000 -0.00005 0.00003 -0.00002 1.87469 A20 1.90622 -0.00000 -0.00000 0.00002 0.00001 1.90623 A21 1.97058 -0.00000 0.00002 -0.00002 0.00000 1.97059 A22 2.00786 0.00001 -0.00002 0.00005 0.00003 2.00789 A23 2.00503 0.00000 0.00002 -0.00002 0.00000 2.00503 A24 2.12800 -0.00001 -0.00002 -0.00003 -0.00004 2.12795 A25 2.10690 -0.00000 -0.00003 0.00002 -0.00002 2.10688 A26 2.03443 0.00000 0.00002 0.00004 0.00006 2.03448 A27 2.15088 -0.00000 0.00008 -0.00004 0.00004 2.15091 A28 1.94384 -0.00000 -0.00001 0.00000 -0.00001 1.94383 A29 2.08146 0.00000 -0.00004 0.00001 -0.00004 2.08142 A30 2.10313 -0.00000 -0.00003 -0.00000 -0.00004 2.10310 A31 2.10135 0.00000 -0.00002 0.00001 -0.00001 2.10134 A32 2.08197 -0.00000 -0.00000 -0.00000 -0.00000 2.08197 A33 2.09978 -0.00000 0.00002 -0.00001 0.00001 2.09979 A34 2.10869 0.00000 0.00004 -0.00000 0.00004 2.10872 A35 2.07283 0.00000 -0.00005 0.00003 -0.00002 2.07281 A36 2.08533 -0.00001 0.00001 -0.00002 -0.00001 2.08533 A37 2.02707 0.00000 0.00000 -0.00000 0.00000 2.02708 A38 2.06450 -0.00000 -0.00005 0.00001 -0.00004 2.06446 A39 2.17501 0.00000 0.00005 -0.00000 0.00004 2.17505 A40 2.13972 -0.00000 -0.00001 -0.00001 -0.00001 2.13971 A41 2.05602 -0.00001 0.00002 -0.00003 -0.00001 2.05601 A42 2.11810 0.00000 -0.00002 0.00001 -0.00000 2.11810 A43 2.10013 0.00000 -0.00000 0.00001 0.00001 2.10013 A44 2.18873 0.00001 -0.00001 -0.00001 -0.00002 2.18872 A45 2.02769 -0.00000 0.00003 0.00000 0.00003 2.02773 A46 2.14943 0.00001 0.00002 0.00000 0.00003 2.14946 A47 1.93176 -0.00000 0.00005 -0.00002 0.00003 1.93180 A48 1.93890 -0.00000 -0.00004 0.00002 -0.00002 1.93888 A49 1.98901 0.00000 -0.00001 0.00001 0.00000 1.98901 A50 2.19533 0.00000 0.00001 -0.00001 -0.00000 2.19533 A51 2.09859 -0.00000 0.00000 -0.00000 0.00000 2.09859 A52 1.93414 0.00001 -0.00002 0.00002 -0.00000 1.93414 A53 2.10065 -0.00000 0.00004 -0.00002 0.00002 2.10067 A54 2.24838 -0.00000 -0.00002 -0.00000 -0.00002 2.24836 A55 1.99311 -0.00000 0.00001 -0.00001 0.00001 1.99312 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21275 0.00000 -0.00001 0.00001 -0.00000 2.21275 A58 2.12077 0.00000 -0.00001 0.00001 0.00000 2.12077 A59 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 0.00001 -0.00001 0.00000 2.07404 A61 2.10893 0.00000 -0.00001 0.00000 -0.00000 2.10893 A62 2.10108 0.00000 0.00000 0.00000 0.00000 2.10109 A63 2.07317 -0.00000 0.00000 -0.00001 -0.00000 2.07317 A64 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A66 2.09314 0.00000 -0.00000 0.00000 -0.00000 2.09314 A67 2.09314 0.00000 0.00001 0.00000 0.00001 2.09314 A68 2.09413 -0.00000 -0.00001 -0.00000 -0.00001 2.09411 A69 2.09592 0.00000 0.00001 -0.00000 0.00000 2.09593 A70 2.09092 -0.00000 0.00000 -0.00001 -0.00000 2.09091 A71 2.09273 0.00000 -0.00000 0.00000 -0.00000 2.09273 A72 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A73 2.10866 0.00000 -0.00001 0.00001 -0.00000 2.10865 A74 2.07564 -0.00000 -0.00001 -0.00000 -0.00001 2.07563 A75 2.09888 -0.00000 0.00002 -0.00001 0.00001 2.09890 A76 3.14123 0.00000 0.00004 0.00001 0.00005 3.14128 A77 3.14193 0.00000 -0.00002 0.00004 0.00002 3.14195 D1 0.01003 0.00000 0.00009 -0.00014 -0.00005 0.00997 D2 3.12696 0.00000 0.00006 -0.00007 -0.00001 3.12695 D3 -0.00880 -0.00000 -0.00008 0.00015 0.00007 -0.00873 D4 3.13812 0.00000 0.00010 0.00006 0.00016 3.13828 D5 -0.81077 -0.00000 0.00012 -0.00007 0.00005 -0.81072 D6 1.74103 -0.00001 0.00009 -0.00008 0.00001 1.74105 D7 2.96223 0.00000 0.00013 -0.00005 0.00007 2.96231 D8 -0.00840 -0.00000 -0.00003 0.00002 -0.00001 -0.00841 D9 3.13378 -0.00000 -0.00002 0.00001 -0.00001 3.13378 D10 0.00815 0.00000 0.00006 -0.00004 0.00002 0.00817 D11 -3.12965 0.00000 -0.00003 0.00003 -0.00001 -3.12966 D12 0.00032 0.00000 0.00005 -0.00003 0.00002 0.00034 D13 3.12664 0.00000 -0.00004 0.00006 0.00003 3.12667 D14 0.00512 -0.00000 -0.00002 0.00001 -0.00001 0.00511 D15 -3.13705 -0.00000 -0.00003 0.00002 -0.00001 -3.13706 D16 -0.00563 -0.00000 -0.00008 0.00005 -0.00003 -0.00566 D17 3.13234 -0.00000 0.00002 -0.00002 0.00000 3.13234 D18 -3.12979 -0.00000 0.00003 -0.00006 -0.00003 -3.12982 D19 0.00818 -0.00000 0.00012 -0.00012 -0.00000 0.00817 D20 -0.87502 -0.00000 -0.00004 0.00003 -0.00001 -0.87503 D21 -3.02982 0.00000 -0.00006 0.00006 -0.00000 -3.02982 D22 1.18271 -0.00000 -0.00007 0.00003 -0.00004 1.18267 D23 2.24757 0.00000 -0.00015 0.00015 -0.00000 2.24757 D24 0.09277 0.00000 -0.00017 0.00017 0.00000 0.09277 D25 -1.97789 0.00000 -0.00018 0.00015 -0.00003 -1.97792 D26 -0.00830 -0.00000 -0.00007 0.00008 0.00002 -0.00828 D27 -3.12674 -0.00000 -0.00004 0.00002 -0.00002 -3.12676 D28 0.00127 0.00000 0.00000 0.00004 0.00004 0.00131 D29 -3.13996 0.00000 -0.00004 -0.00002 -0.00006 -3.14001 D30 1.14587 -0.00000 -0.00009 0.00006 -0.00003 1.14584 D31 -1.36006 0.00000 -0.00006 0.00004 -0.00002 -1.36008 D32 -2.66815 -0.00000 -0.00007 0.00003 -0.00005 -2.66820 D33 -3.02433 -0.00000 -0.00007 0.00004 -0.00003 -3.02435 D34 0.75293 0.00000 -0.00004 0.00002 -0.00002 0.75291 D35 -0.55516 -0.00000 -0.00005 0.00001 -0.00005 -0.55521 D36 -0.92816 0.00000 -0.00010 0.00008 -0.00002 -0.92818 D37 2.84910 0.00000 -0.00008 0.00006 -0.00001 2.84908 D38 1.54101 0.00000 -0.00009 0.00005 -0.00004 1.54097 D39 -0.04147 0.00000 0.00010 -0.00002 0.00008 -0.04139 D40 -2.56463 0.00000 -0.00005 -0.00001 -0.00006 -2.56469 D41 2.45207 -0.00000 0.00008 -0.00002 0.00006 2.45213 D42 -0.07109 -0.00000 -0.00006 -0.00002 -0.00008 -0.07117 D43 0.09887 -0.00000 0.00003 -0.00007 -0.00004 0.09883 D44 2.66948 -0.00000 -0.00001 -0.00004 -0.00005 2.66943 D45 -2.35799 -0.00000 0.00002 -0.00003 -0.00002 -2.35801 D46 0.21262 -0.00000 -0.00003 -0.00000 -0.00003 0.21259 D47 -2.86413 0.00000 -0.00024 0.00002 -0.00022 -2.86436 D48 0.29158 0.00000 -0.00017 -0.00002 -0.00020 0.29138 D49 -0.27026 -0.00000 -0.00008 -0.00000 -0.00008 -0.27034 D50 2.88545 -0.00000 -0.00001 -0.00005 -0.00006 2.88539 D51 2.30523 -0.00000 -0.00024 0.00000 -0.00024 2.30500 D52 -0.82224 -0.00000 -0.00017 -0.00004 -0.00021 -0.82245 D53 0.05413 0.00000 0.00030 0.00002 0.00033 0.05446 D54 3.05441 0.00000 0.00030 -0.00004 0.00027 3.05467 D55 -2.49686 0.00000 0.00015 0.00002 0.00017 -2.49669 D56 0.50341 0.00000 0.00016 -0.00004 0.00011 0.50353 D57 1.21881 0.00000 0.00032 0.00000 0.00033 1.21914 D58 -2.06409 0.00000 0.00032 -0.00006 0.00027 -2.06383 D59 -0.20752 0.00000 0.00008 0.00006 0.00014 -0.20738 D60 -2.56218 0.00000 0.00006 0.00005 0.00011 -2.56207 D61 2.31575 0.00000 -0.00009 0.00007 -0.00002 2.31573 D62 -0.03891 0.00000 -0.00011 0.00006 -0.00005 -0.03896 D63 3.13485 -0.00000 0.00004 -0.00003 0.00001 3.13486 D64 -0.20235 0.00000 0.00005 -0.00000 0.00004 -0.20231 D65 -0.02100 0.00000 -0.00003 0.00001 -0.00002 -0.02102 D66 2.92498 0.00000 -0.00002 0.00004 0.00002 2.92500 D67 -2.84142 0.00000 -0.00005 0.00009 0.00003 -2.84139 D68 0.48583 0.00000 -0.00009 0.00007 -0.00002 0.48581 D69 0.49176 0.00000 -0.00007 0.00006 -0.00001 0.49175 D70 -2.46417 0.00000 -0.00011 0.00005 -0.00006 -2.46424 D71 -0.26395 -0.00000 0.00015 -0.00012 0.00003 -0.26392 D72 2.67881 -0.00000 0.00018 -0.00010 0.00007 2.67889 D73 2.75136 0.00000 -0.00019 0.00004 -0.00015 2.75121 D74 -0.24381 0.00000 -0.00020 0.00011 -0.00009 -0.24390 D75 -0.10392 0.00000 -0.00035 0.00003 -0.00032 -0.10423 D76 3.01160 0.00000 -0.00038 0.00010 -0.00028 3.01132 D77 1.23242 -0.00000 -0.00038 0.00001 -0.00037 1.23205 D78 -1.93525 -0.00000 -0.00041 0.00008 -0.00033 -1.93558 D79 -2.69884 -0.00000 -0.00032 0.00000 -0.00032 -2.69916 D80 0.41667 -0.00000 -0.00036 0.00008 -0.00028 0.41639 D81 0.00630 0.00000 0.00006 -0.00014 -0.00008 0.00622 D82 -3.13569 0.00000 0.00011 -0.00008 0.00003 -3.13567 D83 -3.14120 -0.00000 -0.00014 -0.00004 -0.00017 -3.14137 D84 -0.00001 -0.00000 -0.00009 0.00002 -0.00007 -0.00007 D85 -3.12440 -0.00000 -0.00120 -0.00006 -0.00126 -3.12566 D86 0.01724 -0.00000 -0.00121 -0.00006 -0.00127 0.01597 D87 0.01761 -0.00000 -0.00125 -0.00013 -0.00137 0.01623 D88 -3.12394 -0.00000 -0.00125 -0.00013 -0.00138 -3.12532 D89 -3.14073 -0.00000 -0.00008 -0.00000 -0.00008 -3.14081 D90 0.00205 -0.00000 -0.00016 -0.00001 -0.00017 0.00189 D91 0.00081 -0.00000 -0.00007 -0.00000 -0.00007 0.00074 D92 -3.13959 -0.00000 -0.00015 -0.00001 -0.00016 -3.13975 D93 3.14114 0.00000 0.00006 0.00000 0.00007 3.14121 D94 -0.00024 0.00000 0.00006 0.00001 0.00006 -0.00017 D95 -0.00041 0.00000 0.00006 0.00000 0.00006 -0.00035 D96 3.14140 0.00000 0.00005 0.00001 0.00006 3.14146 D97 -0.00065 0.00000 0.00003 0.00000 0.00004 -0.00061 D98 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D99 3.13977 0.00000 0.00011 0.00001 0.00012 3.13989 D100 -0.00115 0.00000 0.00007 0.00000 0.00008 -0.00107 D101 0.00007 0.00000 0.00001 0.00000 0.00002 0.00008 D102 -3.14104 -0.00000 0.00000 -0.00001 -0.00000 -3.14104 D103 3.14100 0.00000 0.00006 0.00000 0.00006 3.14105 D104 -0.00011 0.00000 0.00004 -0.00000 0.00004 -0.00007 D105 0.00033 -0.00000 -0.00003 -0.00000 -0.00003 0.00031 D106 3.14157 -0.00000 -0.00002 -0.00000 -0.00002 3.14155 D107 3.14144 0.00000 -0.00002 0.00000 -0.00001 3.14143 D108 -0.00051 0.00000 -0.00001 0.00000 -0.00000 -0.00051 D109 -0.00016 -0.00000 -0.00001 -0.00000 -0.00001 -0.00017 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00001 3.14121 D111 -3.14140 -0.00000 -0.00002 -0.00000 -0.00002 -3.14141 D112 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005021 0.000006 NO RMS Displacement 0.000883 0.000004 NO Predicted change in Energy=-1.305438D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708376 5.286171 7.305670 2 9 0 -1.131609 7.890382 3.767044 3 9 0 3.825164 9.715947 3.926258 4 8 0 3.136578 5.681926 4.876962 5 1 0 3.382174 5.429905 3.960750 6 7 0 5.340077 7.386946 0.975083 7 7 0 4.515278 5.989206 2.530453 8 7 0 5.004650 7.109013 3.115866 9 7 0 2.011269 7.549319 8.469863 10 7 0 -0.426925 9.364135 15.448275 11 6 0 4.736684 6.206685 1.248258 12 6 0 5.486406 7.928026 2.170827 13 6 0 4.929817 7.267431 4.558781 14 6 0 3.523649 6.994106 5.055572 15 6 0 2.377019 8.047700 4.913164 16 6 0 1.038789 7.525608 4.553846 17 6 0 0.083411 8.356212 4.102885 18 6 0 0.276931 9.787817 4.205728 19 6 0 1.553071 10.216877 4.186496 20 6 0 2.587153 9.400043 4.374460 21 6 0 3.027538 7.622660 6.287234 22 6 0 2.277522 6.933911 7.357391 23 6 0 1.069923 5.489108 8.884784 24 6 0 1.323824 6.746084 9.352933 25 6 0 0.940282 7.292818 10.667615 26 6 0 0.257919 6.517188 11.611407 27 6 0 -0.095912 7.044701 12.840270 28 6 0 0.230980 8.369039 13.147898 29 6 0 0.912819 9.153722 12.214181 30 6 0 1.261630 8.615801 10.987281 31 6 0 -0.133158 8.919922 14.420729 32 1 0 4.453014 5.489181 0.491753 33 1 0 5.922627 8.890086 2.395020 34 1 0 0.833825 6.470316 4.670625 35 1 0 -0.579684 10.406658 4.466378 36 1 0 3.631926 8.428185 6.690453 37 1 0 0.554041 4.676380 9.373330 38 1 0 -0.002122 5.488509 11.390687 39 1 0 -0.624306 6.435949 13.564660 40 1 0 1.165971 10.180203 12.453014 41 1 0 1.789639 9.217166 10.258259 42 1 0 5.267488 8.268330 4.808048 43 1 0 5.591250 6.536624 5.030810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231568 0.000000 3 F 5.960212 5.284660 0.000000 4 O 2.845173 4.932201 4.201347 0.000000 5 H 3.743094 5.144483 4.309012 0.981466 0.000000 6 N 7.594658 7.066202 4.053226 4.794492 4.071559 7 N 5.583516 6.085306 4.038952 2.738857 1.908531 8 N 5.634060 6.219987 2.973891 2.937300 2.483074 9 N 2.562991 5.666613 5.350592 4.202668 5.167533 10 N 9.353679 11.794900 12.286615 11.747761 12.725983 11 C 6.834488 6.604239 4.507491 4.000400 3.129807 12 C 6.900690 6.807896 3.006314 4.229637 3.724544 13 C 4.674235 6.144575 2.759634 2.414700 2.475750 14 C 3.357856 4.912742 2.962208 1.379690 1.914517 15 C 3.714460 3.694429 2.419536 2.484981 2.961466 16 C 3.610535 2.337251 3.599352 2.811456 3.199248 17 C 4.724774 1.343897 3.985072 4.131928 4.411951 18 C 5.650088 2.403475 3.559947 5.048413 5.356673 19 C 5.836542 3.577153 2.341167 4.852836 5.129491 20 C 5.127200 4.059214 1.354013 3.791935 4.070037 21 C 2.869944 4.870476 3.254576 2.401501 3.216592 22 C 1.744032 5.042578 4.680555 2.908260 3.875495 23 C 1.715344 6.066640 7.074214 4.513411 5.440232 24 C 2.543719 6.208117 6.672750 4.944980 5.919862 25 C 3.989896 7.229640 7.722693 6.399246 7.376674 26 C 4.707292 8.083964 9.056424 7.371370 8.335209 27 C 6.081092 9.171220 10.098020 8.701749 9.672153 28 C 6.768929 9.491374 9.988542 9.169049 10.147523 29 C 6.299550 8.782359 8.802700 8.416249 9.385289 30 C 4.984002 7.641050 7.592107 7.032714 8.001174 31 C 8.198747 10.749784 11.244372 10.595248 11.573632 32 H 7.348722 6.905165 5.482296 4.582598 3.630998 33 H 7.406929 7.255626 2.725085 4.920813 4.569273 34 H 3.018361 2.587658 4.476194 2.442704 2.842615 35 H 6.286190 2.669333 4.491269 6.025137 6.381226 36 H 3.735075 5.614875 3.055560 3.328072 4.062430 37 H 2.445312 6.678447 8.109752 5.281851 6.153224 38 H 4.433295 8.072463 9.393458 7.233081 8.164611 39 H 6.777783 9.917963 11.111029 9.496783 10.454621 40 H 7.123264 9.271904 8.943847 9.028530 9.979751 41 H 4.917022 7.240850 6.669811 6.578034 7.519184 42 H 5.272443 6.494226 2.225634 3.351867 3.511264 43 H 4.670689 6.973277 3.800946 2.603766 2.692558 6 7 8 9 10 6 N 0.000000 7 N 2.247920 0.000000 8 N 2.184653 1.355050 0.000000 9 N 8.202380 6.631787 6.149754 0.000000 10 N 15.704804 14.236771 13.662939 7.611609 0.000000 11 C 1.353412 1.319220 2.091401 7.834674 15.436088 12 C 1.320599 2.198055 1.340139 7.204016 14.605497 13 C 3.609084 2.433067 1.453513 4.888143 12.315516 14 C 4.483762 2.892988 2.443159 3.775306 11.368041 15 C 4.972403 3.806161 3.319015 3.610022 10.981059 16 C 5.597128 4.305883 4.239032 4.035030 11.145272 17 C 6.193155 5.264666 5.171877 4.841302 11.401501 18 C 6.468129 5.932923 5.542122 5.118755 11.272524 19 C 5.715163 5.421287 4.766389 5.066857 11.466265 20 C 4.815279 4.330339 3.560501 4.530910 11.476730 21 C 5.798477 4.358319 3.772318 2.408744 9.944382 22 C 7.093542 5.403642 5.045634 1.298927 8.870312 23 C 9.186913 7.245557 7.168444 2.302773 7.767612 24 C 9.312859 7.569972 7.251289 1.377527 6.860941 25 C 10.644821 8.982951 8.577983 2.458235 5.386494 26 C 11.820160 10.043286 9.749663 3.742837 4.826559 27 C 13.055641 11.343257 10.981071 4.878045 3.505857 28 C 13.238005 11.693971 11.181112 5.072020 2.591291 29 C 12.208170 10.805853 10.183479 4.219078 3.506929 30 C 10.880621 9.434149 8.845326 2.834914 4.828218 31 C 14.597661 13.098692 12.548960 6.472243 1.157357 32 H 2.149884 2.100047 3.132750 8.593981 16.202673 33 H 2.148259 3.227085 2.129442 7.348475 14.523395 34 H 5.899453 4.285428 4.496775 4.121266 11.230380 35 H 7.506755 7.015720 6.624434 5.559255 11.032328 36 H 6.055362 4.902503 4.049970 2.562271 9.697924 37 H 10.039116 8.014978 8.054904 3.345676 7.735780 38 H 11.858666 9.957979 9.806450 4.102670 5.627162 39 H 13.963370 12.180666 11.887618 5.843185 3.487297 40 H 12.528700 11.280050 10.552251 4.847842 3.489251 41 H 10.106070 8.807259 8.111374 2.455442 5.645443 42 H 3.933666 3.308726 2.067990 4.952658 12.117820 43 H 4.151512 2.776539 2.082964 5.066448 12.358674 11 12 13 14 15 11 C 0.000000 12 C 2.091945 0.000000 13 C 3.481672 2.539390 0.000000 14 C 4.072729 3.611977 1.516185 0.000000 15 C 4.731690 4.147653 2.692803 1.563681 0.000000 16 C 5.132338 5.061820 3.899588 2.590126 1.480726 17 C 5.867053 5.754004 4.988080 3.820756 2.452014 18 C 6.438985 5.893918 5.303428 4.366718 2.817595 19 C 5.903412 4.977237 4.498916 3.876173 2.431515 20 C 4.958947 3.927913 3.173340 2.670106 1.470778 21 C 5.506127 4.804590 2.594688 1.469080 1.578576 22 C 6.625544 6.179454 3.870158 2.618173 2.687875 23 C 8.501563 8.398266 6.064282 4.790476 4.901904 24 C 8.810466 8.384910 6.021535 4.834051 4.744994 25 C 10.213551 9.657440 7.296224 6.185308 5.978943 26 C 11.293830 10.883570 8.492881 7.339715 7.190237 27 C 12.586938 12.073921 9.689718 8.585180 8.364234 28 C 12.906532 12.178263 9.852185 8.844086 8.515843 29 C 11.981587 11.103558 8.848702 7.919978 7.528081 30 C 10.617364 9.800594 7.523252 6.552236 6.201752 31 C 14.303531 13.513825 11.208143 10.236561 9.871958 32 H 1.080546 3.136105 4.464328 4.894585 5.514041 33 H 3.149947 1.079866 2.881066 4.053193 4.429673 34 H 5.197538 5.479089 4.174333 2.767253 2.220003 35 H 7.500656 6.943387 6.341758 5.369357 3.808726 36 H 5.981057 4.910833 2.752435 2.177417 2.208691 37 H 9.265696 9.315443 7.002917 5.730049 5.880657 38 H 11.217884 11.003682 8.611825 7.404834 7.359897 39 H 13.434527 13.014858 10.613459 9.482702 9.298068 40 H 12.413113 11.378129 9.217901 8.392378 7.928653 41 H 9.946265 8.985239 6.793102 5.917494 5.502972 42 H 4.147799 2.668083 1.085336 2.173911 2.900782 43 H 3.891894 3.182216 1.092878 2.117753 3.553656 16 17 18 19 20 16 C 0.000000 17 C 1.343880 0.000000 18 C 2.412302 1.448282 0.000000 19 C 2.764481 2.372544 1.346474 0.000000 20 C 2.437850 2.726181 2.348609 1.331118 0.000000 21 C 2.639920 3.738631 4.072642 3.649262 2.647968 22 C 3.121607 4.174790 4.698949 4.621393 3.882725 23 C 4.785952 5.662159 6.403226 6.682750 6.159580 24 C 4.870332 5.629754 6.069748 6.228244 5.781409 25 C 6.118993 6.705275 6.958523 7.136563 6.837864 26 C 7.171878 7.732422 8.095768 8.396095 8.130780 27 C 8.377568 8.837087 9.067471 9.363208 9.187841 28 C 8.673042 9.046225 9.054140 9.244953 9.142633 29 C 7.832455 8.192500 8.058644 8.123050 8.020305 30 C 6.528957 6.989313 6.952174 6.992787 6.789805 31 C 10.033591 10.335500 10.260003 10.452990 10.419123 32 H 5.683710 6.352446 7.050642 6.664225 5.818220 33 H 5.511280 6.107232 5.996538 4.905383 3.911985 34 H 1.081337 2.107617 3.395891 3.845570 3.427123 35 H 3.305685 2.185441 1.088436 2.159396 3.324241 36 H 3.479094 4.392340 4.390723 3.713605 2.720272 37 H 5.619654 6.445172 7.273768 7.654960 7.171836 38 H 7.209416 7.832183 8.377683 8.756510 8.439899 39 H 9.227568 9.680570 9.981826 10.343420 10.176399 40 H 8.334261 8.615307 8.304341 8.275658 8.239626 41 H 5.997122 6.445237 6.264748 6.158059 5.940417 42 H 4.300947 5.232555 5.251408 4.240289 2.941592 43 H 4.683000 5.874371 6.284346 5.528473 4.201733 21 22 23 24 25 21 C 0.000000 22 C 1.477205 0.000000 23 C 3.889932 2.424599 0.000000 24 C 3.615181 2.219686 1.365143 0.000000 25 C 4.863453 3.588120 2.539422 1.474589 0.000000 26 C 6.102432 4.727484 3.025024 2.507838 1.399273 27 C 7.282326 5.975569 4.407370 3.777082 2.419854 28 C 7.446243 6.306972 5.212674 4.269667 2.795204 29 C 6.476487 5.511659 4.953681 3.761966 2.419831 30 C 5.118125 4.127577 3.772725 2.484111 1.398476 31 C 8.821941 7.723106 6.623034 5.703589 4.229138 32 H 6.338084 7.345543 9.049214 9.481146 10.915153 33 H 5.013705 6.460537 8.788198 8.611520 9.788302 34 H 2.958665 3.085108 4.333319 4.715947 6.054068 35 H 4.906956 5.346172 6.813650 6.395433 7.103636 36 H 1.084777 2.124164 4.474050 3.904561 4.934757 37 H 4.931809 3.482936 1.079508 2.208315 2.944504 38 H 6.307034 4.853189 2.725588 2.737165 2.160206 39 H 8.228315 6.870135 5.066375 4.650811 3.402210 40 H 6.929884 6.143234 5.894731 4.629103 3.402289 41 H 4.454647 3.723751 4.037678 2.672611 2.142918 42 H 2.760843 4.149665 6.477916 6.206906 7.349207 43 H 3.054618 4.068367 6.032645 6.077462 7.346897 26 27 28 29 30 26 C 0.000000 27 C 1.383319 0.000000 28 C 2.406425 1.398344 0.000000 29 C 2.782722 2.420226 1.397304 0.000000 30 C 2.408556 2.782956 2.406532 1.384309 0.000000 31 C 3.717306 2.452690 1.433934 2.453077 3.718398 32 H 11.929054 13.251349 13.649072 12.781907 11.406875 33 H 11.075259 12.195553 12.177468 11.026496 9.778910 34 H 6.964792 8.242417 8.708199 8.007006 6.684779 35 H 8.178080 9.036530 8.954209 7.989109 7.008551 36 H 6.265111 7.323323 7.298529 6.199316 4.910829 37 H 2.912945 4.248653 5.290317 5.314672 4.315617 38 H 1.083753 2.128808 3.382245 3.866399 3.397022 39 H 2.144788 1.083752 2.154540 3.401887 3.866702 40 H 3.866592 3.402012 2.153459 1.083878 2.145897 41 H 3.386305 3.865449 3.390981 2.144404 1.082547 42 H 8.628323 9.735498 9.743184 8.637005 7.372283 43 H 8.470481 9.674173 9.898351 8.963132 7.651676 31 32 33 34 35 31 C 0.000000 32 H 15.060522 0.000000 33 H 13.464439 4.165134 0.000000 34 H 10.099513 5.614635 6.076970 0.000000 35 H 10.074665 8.081291 6.990748 4.187423 0.000000 36 H 8.612481 6.909111 4.889929 3.967660 5.157376 37 H 6.629941 9.733707 9.760832 5.041024 7.628866 38 H 4.579620 11.774337 11.295814 6.842660 8.512804 39 H 2.672864 14.056189 13.177480 9.012835 9.927097 40 H 2.673565 13.262054 11.200599 8.627813 8.178322 41 H 4.594743 10.787774 8.889269 6.299240 6.369809 42 H 11.045143 5.197830 2.576528 4.786345 6.235271 43 H 11.252535 4.795389 3.549082 4.771501 7.305900 36 37 38 39 40 36 H 0.000000 37 H 5.545020 0.000000 38 H 6.628741 2.244682 0.000000 39 H 8.327018 4.695937 2.451716 0.000000 40 H 6.508272 6.336479 4.950250 4.296543 0.000000 41 H 4.092157 4.788375 4.289020 4.949201 2.476560 42 H 2.498812 7.480674 8.878475 10.712100 8.883873 43 H 3.189258 6.905901 8.534190 10.557929 9.378052 41 42 43 41 H 0.000000 42 H 6.534563 0.000000 43 H 6.997412 1.775739 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194863 0.0637230 0.0615836 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9018661835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000551 -0.000538 0.000343 Rot= 1.000000 0.000011 -0.000009 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1035 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3284 2673. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595400 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001159 -0.000012133 0.000006102 2 9 -0.000003649 -0.000004226 -0.000001669 3 9 -0.000003688 -0.000000792 0.000003814 4 8 0.000006709 -0.000017528 -0.000019227 5 1 -0.000008974 0.000006083 0.000014107 6 7 0.000006004 0.000007469 -0.000019645 7 7 0.000005821 0.000009487 -0.000004665 8 7 -0.000009456 0.000004984 -0.000009986 9 7 -0.000001676 -0.000000207 0.000002691 10 7 -0.000001446 0.000000669 0.000002816 11 6 -0.000007898 -0.000016527 0.000014506 12 6 0.000004353 -0.000011568 0.000022391 13 6 -0.000001534 -0.000004747 0.000000997 14 6 -0.000000099 0.000023862 0.000002014 15 6 0.000002914 -0.000017848 -0.000001794 16 6 -0.000004240 0.000015113 0.000000275 17 6 0.000006212 -0.000004470 -0.000001782 18 6 0.000003958 0.000008387 0.000004426 19 6 0.000002816 -0.000004453 -0.000006630 20 6 0.000004538 0.000010392 -0.000001612 21 6 0.000000882 -0.000002922 0.000005926 22 6 -0.000003053 0.000003236 -0.000003478 23 6 -0.000000495 0.000010074 -0.000009226 24 6 0.000000611 -0.000000757 0.000005084 25 6 0.000002718 0.000005865 0.000000271 26 6 0.000002522 0.000000700 -0.000012820 27 6 -0.000003586 0.000008926 0.000013148 28 6 -0.000003208 -0.000006921 0.000000887 29 6 -0.000000827 0.000009960 0.000008617 30 6 -0.000001663 -0.000018658 -0.000006307 31 6 0.000001233 -0.000001312 -0.000005260 32 1 0.000000412 0.000000749 -0.000002428 33 1 -0.000000760 0.000001130 0.000003492 34 1 -0.000000236 -0.000001716 -0.000002557 35 1 0.000004603 0.000001593 0.000003220 36 1 -0.000000051 0.000002122 -0.000000404 37 1 -0.000001563 -0.000000871 -0.000002284 38 1 -0.000002558 0.000000619 -0.000000380 39 1 -0.000000490 0.000001188 -0.000001790 40 1 -0.000000417 -0.000003629 -0.000000042 41 1 0.000001103 0.000000918 -0.000001500 42 1 -0.000001789 0.000000003 0.000001771 43 1 0.000004787 -0.000002245 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023862 RMS 0.000007075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017021 RMS 0.000003446 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.61D-08 DEPred=-1.31D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.93D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00239 0.00552 0.01029 0.01110 Eigenvalues --- 0.01455 0.01508 0.01581 0.01745 0.01803 Eigenvalues --- 0.01860 0.01871 0.01982 0.02094 0.02119 Eigenvalues --- 0.02135 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02336 0.02381 Eigenvalues --- 0.02425 0.02467 0.02525 0.02537 0.02581 Eigenvalues --- 0.02626 0.03003 0.03698 0.04518 0.04701 Eigenvalues --- 0.05489 0.05582 0.05783 0.06570 0.06950 Eigenvalues --- 0.08499 0.08917 0.09307 0.11177 0.12868 Eigenvalues --- 0.13322 0.15806 0.15864 0.15970 0.15991 Eigenvalues --- 0.16000 0.16000 0.16008 0.16094 0.16236 Eigenvalues --- 0.16638 0.17843 0.18063 0.20428 0.21174 Eigenvalues --- 0.22049 0.22709 0.22958 0.23020 0.23520 Eigenvalues --- 0.23944 0.24123 0.24372 0.24742 0.24998 Eigenvalues --- 0.25047 0.25593 0.25895 0.26158 0.28079 Eigenvalues --- 0.29553 0.30118 0.31653 0.31749 0.33156 Eigenvalues --- 0.33262 0.33408 0.34501 0.35007 0.35098 Eigenvalues --- 0.35255 0.35305 0.35354 0.35431 0.35475 Eigenvalues --- 0.35498 0.35589 0.35675 0.35813 0.35915 Eigenvalues --- 0.35987 0.36158 0.36474 0.40386 0.42203 Eigenvalues --- 0.42749 0.43368 0.45849 0.46031 0.46690 Eigenvalues --- 0.47029 0.47764 0.48209 0.49676 0.49913 Eigenvalues --- 0.50571 0.51500 0.52447 0.52669 0.54482 Eigenvalues --- 0.55949 0.56335 0.58400 0.60087 0.64638 Eigenvalues --- 0.65619 0.71781 1.44067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.79107918D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.84831 -0.84831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080567 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29574 0.00001 0.00001 0.00001 0.00001 3.29576 R2 3.24153 -0.00000 -0.00000 -0.00001 -0.00001 3.24152 R3 2.53960 0.00001 -0.00003 0.00001 -0.00002 2.53958 R4 2.55871 -0.00001 0.00003 -0.00001 0.00002 2.55873 R5 1.85470 -0.00002 0.00000 -0.00001 -0.00001 1.85469 R6 2.60724 0.00001 -0.00000 0.00001 0.00001 2.60725 R7 2.55758 0.00001 0.00000 0.00001 0.00001 2.55759 R8 2.49557 0.00001 -0.00002 0.00002 -0.00001 2.49556 R9 2.56067 -0.00001 0.00001 -0.00001 0.00000 2.56068 R10 2.49296 -0.00001 -0.00000 -0.00001 -0.00001 2.49296 R11 2.53249 -0.00001 0.00002 -0.00001 0.00001 2.53250 R12 2.74674 -0.00000 -0.00001 0.00001 -0.00000 2.74674 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00001 0.00000 0.00001 2.60316 R15 2.18709 0.00000 0.00003 -0.00000 0.00002 2.18711 R16 2.04194 0.00000 -0.00000 0.00000 -0.00000 2.04194 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86518 -0.00001 0.00002 -0.00000 0.00002 2.86519 R19 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R20 2.06524 0.00000 -0.00001 0.00001 -0.00000 2.06524 R21 2.95493 -0.00001 -0.00007 0.00001 -0.00006 2.95487 R22 2.77616 0.00000 -0.00000 0.00000 -0.00000 2.77616 R23 2.79817 -0.00000 0.00001 -0.00001 0.00000 2.79817 R24 2.77937 0.00001 -0.00003 0.00002 -0.00001 2.77936 R25 2.98308 0.00000 0.00005 -0.00000 0.00005 2.98312 R26 2.53957 -0.00001 0.00000 -0.00000 -0.00000 2.53956 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.73686 0.00001 0.00003 -0.00000 0.00002 2.73688 R29 2.54447 -0.00000 -0.00001 0.00000 -0.00000 2.54446 R30 2.05685 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51545 -0.00000 -0.00000 -0.00000 -0.00001 2.51544 R32 2.79151 0.00000 -0.00001 0.00000 -0.00001 2.79151 R33 2.04993 0.00000 -0.00001 0.00000 -0.00000 2.04993 R34 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R35 2.03997 0.00000 -0.00000 0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R38 2.64274 -0.00001 0.00002 -0.00001 0.00000 2.64274 R39 2.61409 0.00001 -0.00001 0.00001 0.00000 2.61410 R40 2.04800 -0.00000 -0.00001 0.00000 -0.00000 2.04799 R41 2.64249 -0.00001 0.00001 -0.00001 -0.00000 2.64249 R42 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 -0.00000 -0.00001 -0.00000 -0.00001 2.70974 R45 2.61596 0.00001 -0.00001 0.00001 -0.00000 2.61596 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04572 0.00000 -0.00001 0.00000 -0.00000 2.04572 A1 1.55318 -0.00000 0.00000 -0.00000 0.00000 1.55319 A2 1.87011 -0.00000 -0.00001 -0.00001 -0.00001 1.87009 A3 1.79666 -0.00001 0.00002 -0.00002 -0.00000 1.79666 A4 1.79574 0.00001 0.00000 0.00000 0.00001 1.79575 A5 1.90733 0.00000 -0.00001 -0.00000 -0.00001 1.90732 A6 2.09480 0.00000 -0.00002 0.00002 -0.00000 2.09479 A7 2.28093 -0.00000 0.00003 -0.00001 0.00001 2.28095 A8 1.95526 0.00000 -0.00000 0.00001 0.00000 1.95527 A9 1.99848 -0.00000 -0.00001 0.00001 -0.00000 1.99848 A10 2.15891 -0.00000 0.00002 -0.00002 0.00001 2.15892 A11 2.12579 0.00000 -0.00001 0.00001 -0.00000 2.12579 A12 1.92653 0.00000 -0.00001 0.00002 0.00001 1.92653 A13 2.21151 0.00000 0.00003 -0.00001 0.00002 2.21154 A14 2.14514 -0.00000 -0.00002 -0.00001 -0.00003 2.14511 A15 1.93197 0.00000 -0.00003 0.00004 0.00001 1.93198 A16 1.88861 0.00000 0.00001 -0.00001 0.00001 1.88861 A17 1.90152 -0.00000 0.00001 -0.00002 -0.00001 1.90151 A18 1.96009 -0.00000 0.00001 -0.00001 -0.00001 1.96009 A19 1.87469 0.00000 -0.00001 0.00001 -0.00000 1.87469 A20 1.90623 -0.00000 0.00001 -0.00001 0.00000 1.90624 A21 1.97059 -0.00000 0.00000 -0.00001 -0.00001 1.97058 A22 2.00789 0.00000 0.00003 -0.00002 0.00000 2.00789 A23 2.00503 0.00000 0.00000 -0.00000 0.00000 2.00503 A24 2.12795 -0.00000 -0.00004 0.00003 -0.00001 2.12794 A25 2.10688 -0.00000 -0.00002 0.00001 -0.00001 2.10687 A26 2.03448 0.00000 0.00005 -0.00002 0.00003 2.03451 A27 2.15091 -0.00000 0.00003 0.00001 0.00004 2.15096 A28 1.94383 -0.00000 -0.00001 -0.00000 -0.00001 1.94382 A29 2.08142 0.00000 -0.00003 0.00002 -0.00001 2.08141 A30 2.10310 -0.00000 -0.00003 -0.00001 -0.00004 2.10306 A31 2.10134 0.00000 -0.00001 0.00001 0.00001 2.10135 A32 2.08197 -0.00000 -0.00000 -0.00000 -0.00001 2.08196 A33 2.09979 -0.00000 0.00001 -0.00001 0.00000 2.09979 A34 2.10872 -0.00000 0.00003 -0.00001 0.00002 2.10874 A35 2.07281 0.00001 -0.00002 0.00002 0.00000 2.07281 A36 2.08533 -0.00000 -0.00001 -0.00001 -0.00002 2.08531 A37 2.02708 0.00000 0.00000 -0.00000 0.00000 2.02708 A38 2.06446 0.00000 -0.00003 0.00001 -0.00002 2.06444 A39 2.17505 -0.00000 0.00004 -0.00002 0.00002 2.17507 A40 2.13971 0.00000 -0.00001 -0.00000 -0.00001 2.13970 A41 2.05601 0.00000 -0.00001 0.00001 0.00000 2.05601 A42 2.11810 0.00000 -0.00000 -0.00001 -0.00001 2.11809 A43 2.10013 -0.00000 0.00000 0.00000 0.00001 2.10014 A44 2.18872 0.00000 -0.00001 0.00001 0.00000 2.18872 A45 2.02773 -0.00000 0.00003 -0.00001 0.00002 2.02775 A46 2.14946 0.00000 0.00002 -0.00000 0.00002 2.14948 A47 1.93180 -0.00000 0.00003 -0.00002 0.00000 1.93180 A48 1.93888 -0.00000 -0.00002 0.00000 -0.00002 1.93886 A49 1.98901 -0.00000 0.00000 -0.00001 -0.00001 1.98900 A50 2.19533 0.00001 -0.00000 0.00001 0.00001 2.19533 A51 2.09859 -0.00001 0.00000 -0.00000 -0.00000 2.09859 A52 1.93414 0.00001 -0.00000 0.00001 0.00000 1.93414 A53 2.10067 -0.00001 0.00002 -0.00001 0.00001 2.10067 A54 2.24836 -0.00000 -0.00002 0.00001 -0.00001 2.24835 A55 1.99312 -0.00000 0.00000 -0.00001 -0.00000 1.99311 A56 2.07732 -0.00000 -0.00000 0.00000 -0.00000 2.07732 A57 2.21275 0.00000 -0.00000 0.00001 0.00000 2.21275 A58 2.12077 0.00000 0.00000 0.00000 0.00001 2.12077 A59 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A60 2.07404 -0.00000 0.00000 -0.00000 -0.00000 2.07404 A61 2.10893 0.00000 -0.00000 0.00000 -0.00000 2.10893 A62 2.10109 -0.00000 0.00000 0.00000 0.00001 2.10109 A63 2.07317 -0.00000 -0.00000 -0.00000 -0.00001 2.07317 A64 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09069 A65 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A66 2.09314 0.00000 -0.00000 0.00000 0.00000 2.09314 A67 2.09314 -0.00000 0.00001 -0.00000 0.00001 2.09315 A68 2.09411 0.00000 -0.00001 0.00000 -0.00001 2.09411 A69 2.09593 -0.00000 0.00000 -0.00000 0.00000 2.09593 A70 2.09091 -0.00000 -0.00000 -0.00000 -0.00001 2.09091 A71 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A72 2.09954 0.00000 0.00000 0.00000 0.00001 2.09955 A73 2.10865 0.00000 -0.00000 0.00001 0.00000 2.10866 A74 2.07563 -0.00000 -0.00001 -0.00000 -0.00001 2.07562 A75 2.09890 -0.00000 0.00001 -0.00001 0.00001 2.09890 A76 3.14128 -0.00000 0.00004 -0.00001 0.00003 3.14131 A77 3.14195 -0.00000 0.00002 -0.00002 -0.00000 3.14194 D1 0.00997 0.00000 -0.00004 0.00020 0.00016 0.01014 D2 3.12695 0.00000 -0.00001 0.00012 0.00011 3.12706 D3 -0.00873 -0.00000 0.00006 -0.00021 -0.00015 -0.00889 D4 3.13828 -0.00000 0.00013 -0.00007 0.00006 3.13834 D5 -0.81072 -0.00000 0.00004 -0.00009 -0.00005 -0.81077 D6 1.74105 -0.00000 0.00001 -0.00009 -0.00007 1.74097 D7 2.96231 -0.00000 0.00006 -0.00010 -0.00003 2.96227 D8 -0.00841 0.00000 -0.00001 0.00004 0.00003 -0.00838 D9 3.13378 0.00000 -0.00001 0.00003 0.00003 3.13380 D10 0.00817 -0.00000 0.00002 -0.00010 -0.00008 0.00809 D11 -3.12966 0.00000 -0.00001 0.00001 0.00000 -3.12965 D12 0.00034 -0.00000 0.00002 -0.00010 -0.00008 0.00025 D13 3.12667 0.00000 0.00002 0.00003 0.00005 3.12671 D14 0.00511 0.00000 -0.00001 0.00004 0.00003 0.00514 D15 -3.13706 0.00000 -0.00001 0.00004 0.00004 -3.13703 D16 -0.00566 0.00000 -0.00002 0.00013 0.00011 -0.00555 D17 3.13234 -0.00000 0.00000 0.00003 0.00003 3.13237 D18 -3.12982 -0.00000 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-0.00000 -0.00002 0.00003 0.00001 -0.92816 D37 2.84908 0.00000 -0.00001 0.00004 0.00003 2.84911 D38 1.54097 -0.00000 -0.00003 0.00003 -0.00001 1.54096 D39 -0.04139 0.00000 0.00007 -0.00002 0.00004 -0.04135 D40 -2.56469 0.00000 -0.00005 -0.00001 -0.00006 -2.56475 D41 2.45213 -0.00000 0.00005 -0.00003 0.00002 2.45216 D42 -0.07117 -0.00000 -0.00006 -0.00002 -0.00008 -0.07125 D43 0.09883 -0.00000 -0.00003 0.00002 -0.00001 0.09882 D44 2.66943 0.00000 -0.00004 0.00005 0.00001 2.66944 D45 -2.35801 0.00000 -0.00001 0.00002 0.00001 -2.35800 D46 0.21259 0.00000 -0.00003 0.00005 0.00003 0.21262 D47 -2.86436 0.00000 -0.00019 0.00004 -0.00015 -2.86451 D48 0.29138 0.00000 -0.00017 0.00001 -0.00016 0.29122 D49 -0.27034 -0.00000 -0.00007 0.00003 -0.00004 -0.27038 D50 2.88539 -0.00000 -0.00005 0.00000 -0.00005 2.88535 D51 2.30500 -0.00000 -0.00020 0.00004 -0.00016 2.30484 D52 -0.82245 -0.00000 -0.00018 0.00001 -0.00017 -0.82262 D53 0.05446 -0.00000 0.00028 -0.00012 0.00015 0.05461 D54 3.05467 0.00000 0.00023 -0.00007 0.00016 3.05483 D55 -2.49669 -0.00000 0.00014 -0.00010 0.00004 -2.49665 D56 0.50353 -0.00000 0.00009 -0.00005 0.00005 0.50357 D57 1.21914 -0.00000 0.00028 -0.00012 0.00015 1.21929 D58 -2.06383 0.00000 0.00023 -0.00007 0.00016 -2.06367 D59 -0.20738 0.00000 0.00012 -0.00005 0.00007 -0.20731 D60 -2.56207 0.00000 0.00009 -0.00003 0.00007 -2.56201 D61 2.31573 -0.00000 -0.00002 -0.00004 -0.00005 2.31567 D62 -0.03896 -0.00000 -0.00004 -0.00001 -0.00005 -0.03902 D63 3.13486 0.00000 0.00001 -0.00001 -0.00000 3.13486 D64 -0.20231 0.00000 0.00004 -0.00003 0.00001 -0.20230 D65 -0.02102 0.00000 -0.00002 0.00002 0.00000 -0.02102 D66 2.92500 0.00000 0.00001 -0.00000 0.00001 2.92501 D67 -2.84139 0.00000 0.00003 0.00002 0.00005 -2.84134 D68 0.48581 0.00000 -0.00002 0.00005 0.00003 0.48585 D69 0.49175 0.00000 -0.00001 0.00004 0.00003 0.49179 D70 -2.46424 0.00000 -0.00005 0.00007 0.00002 -2.46422 D71 -0.26392 -0.00000 0.00002 -0.00006 -0.00004 -0.26396 D72 2.67889 -0.00000 0.00006 -0.00009 -0.00002 2.67886 D73 2.75121 0.00000 -0.00013 0.00012 -0.00000 2.75121 D74 -0.24390 0.00000 -0.00007 0.00007 -0.00001 -0.24391 D75 -0.10423 0.00000 -0.00027 0.00016 -0.00011 -0.10434 D76 3.01132 0.00000 -0.00024 0.00008 -0.00016 3.01116 D77 1.23205 0.00000 -0.00031 0.00017 -0.00014 1.23191 D78 -1.93558 0.00000 -0.00028 0.00009 -0.00019 -1.93577 D79 -2.69916 0.00000 -0.00027 0.00014 -0.00013 -2.69929 D80 0.41639 -0.00000 -0.00024 0.00005 -0.00018 0.41621 D81 0.00622 0.00000 -0.00007 0.00019 0.00012 0.00634 D82 -3.13567 0.00000 0.00002 0.00011 0.00014 -3.13553 D83 -3.14137 0.00000 -0.00015 0.00003 -0.00011 -3.14149 D84 -0.00007 -0.00000 -0.00006 -0.00005 -0.00010 -0.00018 D85 -3.12566 -0.00000 -0.00107 -0.00015 -0.00122 -3.12688 D86 0.01597 -0.00000 -0.00108 -0.00014 -0.00122 0.01475 D87 0.01623 -0.00000 -0.00116 -0.00007 -0.00123 0.01500 D88 -3.12532 -0.00000 -0.00117 -0.00006 -0.00123 -3.12655 D89 -3.14081 -0.00000 -0.00007 0.00000 -0.00007 -3.14088 D90 0.00189 -0.00000 -0.00014 -0.00000 -0.00014 0.00174 D91 0.00074 -0.00000 -0.00006 -0.00001 -0.00007 0.00067 D92 -3.13975 -0.00000 -0.00013 -0.00001 -0.00015 -3.13989 D93 3.14121 -0.00000 0.00006 -0.00001 0.00005 3.14125 D94 -0.00017 0.00000 0.00006 -0.00000 0.00005 -0.00012 D95 -0.00035 0.00000 0.00005 0.00000 0.00005 -0.00029 D96 3.14146 0.00000 0.00005 0.00001 0.00005 3.14151 D97 -0.00061 0.00000 0.00003 0.00001 0.00004 -0.00058 D98 -3.14158 0.00000 -0.00001 0.00000 -0.00000 -3.14159 D99 3.13989 0.00000 0.00010 0.00001 0.00011 3.14001 D100 -0.00107 0.00000 0.00007 0.00001 0.00007 -0.00100 D101 0.00008 0.00000 0.00001 0.00000 0.00001 0.00010 D102 -3.14104 -0.00000 -0.00000 -0.00000 -0.00001 -3.14105 D103 3.14105 0.00000 0.00005 0.00001 0.00005 3.14111 D104 -0.00007 -0.00000 0.00003 0.00000 0.00003 -0.00004 D105 0.00031 -0.00000 -0.00003 -0.00000 -0.00003 0.00028 D106 3.14155 -0.00000 -0.00002 -0.00000 -0.00002 3.14153 D107 3.14143 0.00000 -0.00001 0.00000 -0.00001 3.14142 D108 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00017 0.00000 -0.00001 0.00000 -0.00000 -0.00017 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00001 3.14120 D111 -3.14141 -0.00000 -0.00001 -0.00000 -0.00002 -3.14143 D112 -0.00004 -0.00000 -0.00001 -0.00000 -0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004620 0.000006 NO RMS Displacement 0.000806 0.000004 NO Predicted change in Energy=-8.955409D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708525 5.286200 7.305732 2 9 0 -1.131787 7.889586 3.766982 3 9 0 3.824627 9.716082 3.925962 4 8 0 3.136853 5.681976 4.877072 5 1 0 3.382494 5.429950 3.960880 6 7 0 5.340267 7.387037 0.975116 7 7 0 4.515664 5.989291 2.530581 8 7 0 5.004719 7.109285 3.115906 9 7 0 2.011237 7.549413 8.469848 10 7 0 -0.426478 9.364093 15.448461 11 6 0 4.737105 6.206671 1.248381 12 6 0 5.486434 7.928261 2.170810 13 6 0 4.929793 7.267814 4.558803 14 6 0 3.523651 6.994257 5.055574 15 6 0 2.376844 8.047588 4.913000 16 6 0 1.038706 7.525230 4.553716 17 6 0 0.083143 8.355639 4.102795 18 6 0 0.276401 9.787291 4.205647 19 6 0 1.552455 10.216594 4.186332 20 6 0 2.586693 9.399952 4.374251 21 6 0 3.027388 7.622817 6.287170 22 6 0 2.277483 6.934015 7.357368 23 6 0 1.069927 5.489185 8.884777 24 6 0 1.323817 6.746161 9.352929 25 6 0 0.940304 7.292881 10.667625 26 6 0 0.256699 6.517687 11.610876 27 6 0 -0.097018 7.045165 12.839790 28 6 0 0.231211 8.369038 13.147994 29 6 0 0.914246 9.153303 12.214799 30 6 0 1.262944 8.615414 10.987854 31 6 0 -0.132813 8.919877 14.420873 32 1 0 4.453634 5.489023 0.491940 33 1 0 5.922441 8.890430 2.394952 34 1 0 0.833967 6.469893 4.670488 35 1 0 -0.580327 10.405951 4.466354 36 1 0 3.631581 8.428509 6.690345 37 1 0 0.554149 4.676423 9.373372 38 1 0 -0.004482 5.489403 11.389668 39 1 0 -0.626383 6.436756 13.563756 40 1 0 1.168416 10.179428 12.454076 41 1 0 1.791870 9.216450 10.259225 42 1 0 5.267254 8.268800 4.808002 43 1 0 5.591348 6.537177 5.030917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231419 0.000000 3 F 5.960250 5.284638 0.000000 4 O 2.845197 4.932254 4.201387 0.000000 5 H 3.743110 5.144525 4.309017 0.981460 0.000000 6 N 7.594720 7.066439 4.053284 4.794531 4.071591 7 N 5.583586 6.085517 4.039009 2.738902 1.908584 8 N 5.634108 6.220086 2.973920 2.937319 2.483095 9 N 2.562992 5.666680 5.350676 4.202662 5.167520 10 N 9.353688 11.795278 12.286731 11.747747 12.725968 11 C 6.834549 6.604502 4.507552 4.000439 3.129843 12 C 6.900762 6.808092 3.006405 4.229679 3.724577 13 C 4.674289 6.144618 2.759691 2.414707 2.475761 14 C 3.357879 4.912758 2.962253 1.379695 1.914507 15 C 3.714441 3.694430 2.419544 2.484959 2.961401 16 C 3.610472 2.337252 3.599341 2.811470 3.199218 17 C 4.724630 1.343886 3.985069 4.131964 4.411974 18 C 5.649896 2.403478 3.559944 5.048426 5.356692 19 C 5.836420 3.577146 2.341168 4.852855 5.129506 20 C 5.127154 4.059196 1.354024 3.791946 4.070024 21 C 2.869956 4.870447 3.254635 2.401505 3.216581 22 C 1.744039 5.042530 4.680608 2.908262 3.875486 23 C 1.715340 6.066407 7.074240 4.513430 5.440242 24 C 2.543718 6.208076 6.672813 4.944985 5.919861 25 C 3.989894 7.229695 7.722774 6.399246 7.376668 26 C 4.707295 8.083110 9.056365 7.371419 8.335239 27 C 6.081097 9.170586 10.097991 8.701786 9.672175 28 C 6.768927 9.491629 9.988645 9.169035 10.147506 29 C 6.299548 8.783441 8.802945 8.416195 9.385243 30 C 4.983998 7.642157 7.592365 7.032656 8.001128 31 C 8.198741 10.750109 11.244484 10.595228 11.573609 32 H 7.348777 6.905471 5.482353 4.582633 3.631030 33 H 7.406977 7.255775 2.725164 4.920833 4.569287 34 H 3.018359 2.587670 4.476171 2.442698 2.842537 35 H 6.285917 2.669329 4.491276 6.025119 6.381226 36 H 3.735097 5.614817 3.055638 3.328086 4.062435 37 H 2.445311 6.678204 8.109776 5.281876 6.153244 38 H 4.433308 8.070752 9.393284 7.233186 8.164682 39 H 6.777790 9.916801 11.110920 9.496848 10.454663 40 H 7.123260 9.273613 8.944208 9.028444 9.979682 41 H 4.917004 7.242759 6.670229 6.577922 7.519097 42 H 5.272486 6.494247 2.225712 3.351871 3.511268 43 H 4.670764 6.973312 3.801009 2.603763 2.692576 6 7 8 9 10 6 N 0.000000 7 N 2.247918 0.000000 8 N 2.184656 1.355052 0.000000 9 N 8.202427 6.631819 6.149743 0.000000 10 N 15.704834 14.236772 13.662868 7.611606 0.000000 11 C 1.353419 1.319215 2.091406 7.834724 15.436132 12 C 1.320595 2.198053 1.340141 7.204055 14.605484 13 C 3.609088 2.433065 1.453512 4.888102 12.315383 14 C 4.483805 2.893032 2.443175 3.775296 11.368014 15 C 4.972438 3.806187 3.318989 3.610126 10.981244 16 C 5.597223 4.305975 4.239052 4.035157 11.145566 17 C 6.193378 5.264856 5.171969 4.841353 11.401791 18 C 6.468407 5.933128 5.542223 5.118707 11.272710 19 C 5.715402 5.421458 4.766477 5.066838 11.466407 20 C 4.815404 4.330434 3.560539 4.530956 11.476873 21 C 5.798528 4.358364 3.772330 2.408741 9.944369 22 C 7.093590 5.403687 5.045645 1.298927 8.870314 23 C 9.186968 7.245620 7.168485 2.302774 7.767630 24 C 9.312912 7.570017 7.251300 1.377530 6.860948 25 C 10.644871 8.982986 8.577974 2.458237 5.386502 26 C 11.820230 10.043393 9.749779 3.742849 4.826574 27 C 13.055705 11.343346 10.981154 4.878053 3.505871 28 C 13.238041 11.693981 11.181062 5.072014 2.591300 29 C 12.208187 10.805797 10.183311 4.219065 3.506928 30 C 10.880643 9.434097 8.845161 2.834900 4.828217 31 C 14.597691 13.098691 12.548894 6.472234 1.157369 32 H 2.149892 2.100042 3.132753 8.594040 16.202752 33 H 2.148267 3.227076 2.129428 7.348483 14.523333 34 H 5.899464 4.285449 4.496745 4.121464 11.230753 35 H 7.507065 7.015927 6.624534 5.559134 11.032489 36 H 6.055421 4.902553 4.049997 2.562217 9.697822 37 H 10.039176 8.015049 8.054953 3.345673 7.735798 38 H 11.858763 9.958164 9.806694 4.102696 5.627175 39 H 13.963446 12.180797 11.887774 5.843197 3.487316 40 H 12.528699 11.279941 10.551986 4.847824 3.489240 41 H 10.106065 8.807130 8.111076 2.455403 5.645443 42 H 3.933682 3.308730 2.067992 4.952603 12.117656 43 H 4.151485 2.776500 2.082957 5.066366 12.358434 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481673 2.539400 0.000000 14 C 4.072773 3.612028 1.516195 0.000000 15 C 4.731727 4.147698 2.692777 1.563650 0.000000 16 C 5.132445 5.061913 3.899595 2.590125 1.480728 17 C 5.867291 5.754196 4.988118 3.820765 2.452018 18 C 6.439265 5.894150 5.303446 4.366698 2.817583 19 C 5.903645 4.977448 4.498938 3.876165 2.431512 20 C 4.959070 3.928044 3.173356 2.670105 1.470774 21 C 5.506179 4.804647 2.594692 1.469080 1.578601 22 C 6.625594 6.179505 3.870159 2.618171 2.687908 23 C 8.501619 8.398332 6.064333 4.790490 4.901884 24 C 8.810521 8.384961 6.021530 4.834054 4.745054 25 C 10.213604 9.657478 7.296188 6.185303 5.979041 26 C 11.293896 10.883690 8.493070 7.339760 7.190073 27 C 12.587001 12.074019 9.689848 8.585212 8.364140 28 C 12.906576 12.178269 9.852084 8.844063 8.515996 29 C 11.981620 11.103484 8.848387 7.919910 7.528483 30 C 10.617400 9.800527 7.522932 6.552167 6.202181 31 C 14.303570 13.513818 11.208020 10.236531 9.872128 32 H 1.080546 3.136107 4.464326 4.894625 5.514081 33 H 3.149953 1.079866 2.881055 4.053217 4.429696 34 H 5.197556 5.479113 4.174319 2.767246 2.220000 35 H 7.500959 6.943635 6.341756 5.369308 3.808704 36 H 5.981114 4.910899 2.752460 2.177431 2.208715 37 H 9.265758 9.315514 7.002974 5.730068 5.880636 38 H 11.217969 11.003887 8.612231 7.404935 7.359500 39 H 13.434598 13.015005 10.613714 9.482761 9.297835 40 H 12.413136 11.377987 9.217417 8.392275 7.929241 41 H 9.946280 8.985082 6.792536 5.917364 5.503686 42 H 4.147811 2.668107 1.085335 2.173914 2.900764 43 H 3.891856 3.182190 1.092876 2.117758 3.553629 16 17 18 19 20 16 C 0.000000 17 C 1.343879 0.000000 18 C 2.412298 1.448294 0.000000 19 C 2.764480 2.372554 1.346473 0.000000 20 C 2.437838 2.726177 2.348597 1.331114 0.000000 21 C 2.639932 3.738597 4.072544 3.649196 2.647958 22 C 3.121629 4.174733 4.698815 4.621305 3.882711 23 C 4.785869 5.661948 6.402941 6.682561 6.159507 24 C 4.870388 5.629707 6.069601 6.228154 5.781409 25 C 6.119114 6.705310 6.958449 7.136525 6.837902 26 C 7.171484 7.731719 8.094944 8.395520 8.130502 27 C 8.377312 8.836566 9.066815 9.362749 9.187637 28 C 8.673274 9.046421 9.054228 9.245028 9.142737 29 C 7.833154 8.193388 8.059485 8.123680 8.020729 30 C 6.529695 6.990240 6.953049 6.993447 6.790255 31 C 10.033857 10.335750 10.260151 10.453106 10.419251 32 H 5.683828 6.352712 7.050958 6.664480 5.818348 33 H 5.511342 6.107383 5.996727 4.905560 3.912090 34 H 1.081337 2.107617 3.395893 3.845569 3.427105 35 H 3.305670 2.185439 1.088435 2.159405 3.324234 36 H 3.479094 4.392282 4.390586 3.713502 2.720255 37 H 5.619571 6.444956 7.273479 7.654770 7.171762 38 H 7.208542 7.830805 8.376210 8.755481 8.439352 39 H 9.227032 9.679635 9.980747 10.342660 10.176021 40 H 8.335303 8.616723 8.305783 8.276742 8.240307 41 H 5.998359 6.446889 6.266444 6.159354 5.941240 42 H 4.300950 5.232577 5.251405 4.240295 2.941607 43 H 4.683003 5.874397 6.284344 5.528480 4.201743 21 22 23 24 25 21 C 0.000000 22 C 1.477203 0.000000 23 C 3.889935 2.424604 0.000000 24 C 3.615183 2.219691 1.365143 0.000000 25 C 4.863451 3.588124 2.539423 1.474589 0.000000 26 C 6.102448 4.727497 3.025024 2.507842 1.399273 27 C 7.282336 5.975581 4.407376 3.777086 2.419856 28 C 7.446231 6.306970 5.212679 4.269665 2.795203 29 C 6.476460 5.511650 4.953690 3.761965 2.419834 30 C 5.118099 4.127569 3.772731 2.484108 1.398477 31 C 8.821924 7.723100 6.623035 5.703584 4.229133 32 H 6.338135 7.345593 9.049264 9.481206 10.915217 33 H 5.013734 6.460560 8.788241 8.611542 9.788307 34 H 2.958715 3.085203 4.333324 4.716093 6.054277 35 H 4.906813 5.345968 6.813251 6.395188 7.103470 36 H 1.084776 2.124150 4.474061 3.904538 4.934711 37 H 4.931814 3.482941 1.079507 2.208308 2.944496 38 H 6.307073 4.853217 2.725589 2.737175 2.160208 39 H 8.228334 6.870150 5.066380 4.650815 3.402210 40 H 6.929845 6.143221 5.894741 4.629102 3.402293 41 H 4.454592 3.723722 4.037674 2.672597 2.142912 42 H 2.760839 4.149656 6.477955 6.206889 7.349156 43 H 3.054616 4.068360 6.032725 6.077440 7.346821 26 27 28 29 30 26 C 0.000000 27 C 1.383322 0.000000 28 C 2.406425 1.398343 0.000000 29 C 2.782726 2.420231 1.397305 0.000000 30 C 2.408557 2.782957 2.406528 1.384308 0.000000 31 C 3.717300 2.452682 1.433931 2.453076 3.718394 32 H 11.929089 13.251393 13.649141 12.782005 11.406973 33 H 11.075369 12.195635 12.177432 11.026355 9.778778 34 H 6.964518 8.242280 8.708512 8.007731 6.685537 35 H 8.177004 9.035646 8.954243 7.990073 7.009539 36 H 6.265197 7.323371 7.298444 6.199099 4.910596 37 H 2.912929 4.248648 5.290318 5.314681 4.315622 38 H 1.083750 2.128805 3.382241 3.866402 3.397023 39 H 2.144790 1.083751 2.154540 3.401890 3.866702 40 H 3.866596 3.402014 2.153459 1.083876 2.145898 41 H 3.386301 3.865448 3.390981 2.144407 1.082546 42 H 8.628508 9.735621 9.743061 8.636646 7.371920 43 H 8.470816 9.674402 9.898168 8.962564 7.651095 31 32 33 34 35 31 C 0.000000 32 H 15.060592 0.000000 33 H 13.464387 4.165144 0.000000 34 H 10.099856 5.614656 6.076975 0.000000 35 H 10.074777 8.081640 6.990958 4.187415 0.000000 36 H 8.612384 6.909166 4.889970 3.967700 5.157188 37 H 6.629938 9.733763 9.760878 5.041027 7.628456 38 H 4.579609 11.774348 11.296030 6.841911 8.510953 39 H 2.672855 14.056214 13.177624 9.012433 9.925692 40 H 2.673566 13.262174 11.200367 8.628832 8.180043 41 H 4.594744 10.787890 8.889021 6.300408 6.371781 42 H 11.044994 5.197840 2.576529 4.786336 6.235250 43 H 11.252313 4.795345 3.549046 4.771490 7.305869 36 37 38 39 40 36 H 0.000000 37 H 5.545031 0.000000 38 H 6.628946 2.244650 0.000000 39 H 8.327131 4.695929 2.451713 0.000000 40 H 6.507956 6.336491 4.950251 4.296544 0.000000 41 H 4.091734 4.788375 4.289016 4.949199 2.476568 42 H 2.498829 7.480717 8.878883 10.712356 8.883322 43 H 3.189283 6.905990 8.534920 10.558390 9.377185 41 42 43 41 H 0.000000 42 H 6.533924 0.000000 43 H 6.996409 1.775738 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194755 0.0637214 0.0615842 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8922893514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000860 -0.000700 0.000463 Rot= 1.000000 0.000014 -0.000008 -0.000037 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1679 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3316 1216. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595401 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010213 -0.000005136 -0.000002675 2 9 -0.000009317 -0.000007010 -0.000002685 3 9 -0.000009073 -0.000004920 0.000006208 4 8 0.000005666 -0.000014379 -0.000016601 5 1 -0.000007049 0.000002581 0.000011161 6 7 0.000011540 0.000000748 -0.000021260 7 7 -0.000004063 0.000011607 0.000000645 8 7 0.000000290 -0.000003982 -0.000013997 9 7 -0.000006589 0.000000411 0.000001829 10 7 0.000005770 -0.000011951 -0.000023318 11 6 -0.000005450 -0.000010891 0.000013391 12 6 -0.000007943 -0.000004284 0.000028930 13 6 -0.000005049 -0.000005397 0.000003125 14 6 0.000009445 0.000022692 -0.000004490 15 6 -0.000002556 -0.000014622 0.000006871 16 6 -0.000005893 0.000010327 -0.000000851 17 6 0.000015493 0.000004336 0.000000337 18 6 0.000000654 0.000003479 0.000001815 19 6 -0.000001602 -0.000005546 -0.000004612 20 6 0.000018133 0.000014859 -0.000005749 21 6 -0.000001044 -0.000004742 0.000005004 22 6 0.000004475 -0.000003128 0.000002020 23 6 0.000011005 0.000006865 -0.000001759 24 6 -0.000004727 0.000003457 -0.000000077 25 6 0.000001352 0.000007439 0.000000392 26 6 0.000002942 0.000001962 -0.000010673 27 6 -0.000001970 0.000009156 0.000008934 28 6 -0.000003550 -0.000008088 0.000000844 29 6 -0.000001322 0.000007216 0.000008783 30 6 -0.000002097 -0.000019134 -0.000006930 31 6 -0.000005811 0.000013715 0.000022306 32 1 0.000000896 0.000000960 -0.000003149 33 1 -0.000000107 0.000001721 0.000000803 34 1 -0.000000450 -0.000001589 -0.000002058 35 1 0.000005362 0.000003396 0.000003290 36 1 0.000001686 0.000002625 -0.000001628 37 1 -0.000000658 -0.000002507 -0.000002362 38 1 -0.000002209 -0.000000798 -0.000000705 39 1 -0.000000935 0.000000758 -0.000001043 40 1 -0.000000275 -0.000002717 0.000000203 41 1 0.000001259 0.000001428 -0.000001547 42 1 -0.000001707 0.000001501 0.000001013 43 1 0.000005690 -0.000002419 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028930 RMS 0.000007995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026701 RMS 0.000004018 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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= -9.09D-09 DEPred=-8.96D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.60D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00233 0.00509 0.01024 0.01094 Eigenvalues --- 0.01439 0.01458 0.01554 0.01762 0.01803 Eigenvalues --- 0.01860 0.01885 0.01969 0.02096 0.02119 Eigenvalues --- 0.02131 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02343 0.02397 Eigenvalues --- 0.02434 0.02505 0.02532 0.02537 0.02619 Eigenvalues --- 0.02986 0.03335 0.04269 0.04664 0.04829 Eigenvalues --- 0.05507 0.05617 0.05794 0.06586 0.07043 Eigenvalues --- 0.08580 0.08912 0.09317 0.11241 0.12755 Eigenvalues --- 0.13143 0.15820 0.15895 0.15940 0.15992 Eigenvalues --- 0.16000 0.16001 0.16009 0.16112 0.16312 Eigenvalues --- 0.16853 0.17898 0.18083 0.20556 0.21170 Eigenvalues --- 0.22037 0.22728 0.22924 0.23131 0.23629 Eigenvalues --- 0.23946 0.24146 0.24372 0.24680 0.24998 Eigenvalues --- 0.25071 0.25604 0.25920 0.26349 0.28001 Eigenvalues --- 0.29675 0.30196 0.31523 0.31971 0.33089 Eigenvalues --- 0.33276 0.33423 0.34560 0.34996 0.35111 Eigenvalues --- 0.35265 0.35324 0.35385 0.35441 0.35475 Eigenvalues --- 0.35511 0.35660 0.35717 0.35810 0.35847 Eigenvalues --- 0.35979 0.36222 0.36488 0.40421 0.42205 Eigenvalues --- 0.42754 0.43788 0.45576 0.46043 0.46642 Eigenvalues --- 0.47037 0.47784 0.48194 0.49732 0.49927 Eigenvalues --- 0.50890 0.51530 0.52509 0.53056 0.54477 Eigenvalues --- 0.56230 0.56510 0.57568 0.59193 0.61293 Eigenvalues --- 0.64974 0.66344 1.60282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.13270470D-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: 1.79692 -0.79692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059955 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29576 0.00000 0.00001 0.00000 0.00001 3.29577 R2 3.24152 -0.00000 -0.00001 -0.00000 -0.00001 3.24152 R3 2.53958 0.00001 -0.00002 0.00001 -0.00000 2.53957 R4 2.55873 -0.00001 0.00002 -0.00001 0.00000 2.55874 R5 1.85469 -0.00001 -0.00001 -0.00001 -0.00002 1.85467 R6 2.60725 0.00001 0.00001 0.00001 0.00002 2.60727 R7 2.55759 0.00001 0.00001 0.00001 0.00002 2.55761 R8 2.49556 0.00002 -0.00001 0.00001 0.00001 2.49557 R9 2.56068 -0.00001 0.00000 -0.00001 -0.00001 2.56067 R10 2.49296 -0.00000 -0.00001 -0.00000 -0.00001 2.49295 R11 2.53250 -0.00001 0.00000 -0.00001 -0.00001 2.53249 R12 2.74674 -0.00000 -0.00000 -0.00000 -0.00001 2.74673 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60316 -0.00001 0.00001 -0.00000 0.00000 2.60316 R15 2.18711 -0.00003 0.00002 -0.00001 0.00001 2.18712 R16 2.04194 0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86519 -0.00001 0.00002 -0.00002 -0.00001 2.86519 R19 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R20 2.06524 0.00000 -0.00000 0.00000 0.00000 2.06524 R21 2.95487 -0.00001 -0.00005 -0.00001 -0.00006 2.95481 R22 2.77616 0.00000 -0.00000 0.00000 0.00000 2.77616 R23 2.79817 -0.00000 0.00000 -0.00001 -0.00000 2.79817 R24 2.77936 0.00001 -0.00001 0.00001 0.00000 2.77936 R25 2.98312 -0.00000 0.00004 -0.00001 0.00003 2.98315 R26 2.53956 -0.00001 -0.00000 -0.00000 -0.00001 2.53956 R27 2.04343 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73688 0.00000 0.00002 -0.00000 0.00002 2.73689 R29 2.54446 -0.00000 -0.00000 0.00000 -0.00000 2.54446 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51544 -0.00000 -0.00001 0.00000 -0.00001 2.51544 R32 2.79151 -0.00000 -0.00000 0.00000 -0.00000 2.79151 R33 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R34 2.57975 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64424 -0.00000 -0.00000 -0.00000 -0.00000 2.64424 R38 2.64274 -0.00001 0.00000 -0.00001 -0.00001 2.64273 R39 2.61410 0.00001 0.00000 0.00001 0.00001 2.61411 R40 2.04799 0.00000 -0.00000 0.00000 -0.00000 2.04799 R41 2.64249 -0.00001 -0.00000 -0.00000 -0.00001 2.64248 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 0.00000 2.64053 R44 2.70974 -0.00000 -0.00001 0.00000 -0.00000 2.70973 R45 2.61596 0.00001 -0.00000 0.00001 0.00001 2.61597 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 A1 1.55319 -0.00001 0.00000 -0.00001 -0.00000 1.55318 A2 1.87009 0.00000 -0.00001 0.00002 0.00001 1.87010 A3 1.79666 -0.00001 -0.00000 -0.00001 -0.00001 1.79665 A4 1.79575 0.00000 0.00001 -0.00000 0.00000 1.79575 A5 1.90732 0.00001 -0.00001 0.00001 0.00000 1.90732 A6 2.09479 0.00000 -0.00000 0.00000 -0.00000 2.09479 A7 2.28095 -0.00001 0.00001 -0.00001 0.00000 2.28095 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15892 -0.00000 0.00000 -0.00001 -0.00001 2.15891 A11 2.12579 0.00000 -0.00000 0.00001 0.00001 2.12580 A12 1.92653 0.00000 0.00000 0.00000 0.00001 1.92654 A13 2.21154 -0.00000 0.00002 -0.00000 0.00001 2.21155 A14 2.14511 -0.00000 -0.00002 0.00000 -0.00002 2.14509 A15 1.93198 -0.00001 0.00001 -0.00002 -0.00002 1.93196 A16 1.88861 0.00000 0.00000 0.00000 0.00001 1.88862 A17 1.90151 0.00000 -0.00001 0.00001 0.00000 1.90151 A18 1.96009 -0.00000 -0.00001 -0.00000 -0.00001 1.96008 A19 1.87469 0.00000 -0.00000 0.00001 0.00001 1.87470 A20 1.90624 -0.00000 0.00000 0.00000 0.00000 1.90624 A21 1.97058 -0.00000 -0.00000 -0.00001 -0.00001 1.97057 A22 2.00789 0.00000 0.00000 -0.00001 -0.00001 2.00788 A23 2.00503 0.00000 0.00000 0.00002 0.00002 2.00505 A24 2.12794 -0.00000 -0.00001 -0.00001 -0.00002 2.12793 A25 2.10687 0.00000 -0.00000 0.00001 0.00001 2.10688 A26 2.03451 0.00000 0.00002 0.00000 0.00003 2.03454 A27 2.15096 -0.00001 0.00003 -0.00004 -0.00001 2.15095 A28 1.94382 0.00000 -0.00001 0.00000 -0.00001 1.94381 A29 2.08141 0.00000 -0.00001 0.00001 0.00000 2.08141 A30 2.10306 -0.00000 -0.00003 0.00001 -0.00002 2.10304 A31 2.10135 0.00000 0.00001 0.00000 0.00001 2.10135 A32 2.08196 -0.00000 -0.00001 0.00000 -0.00000 2.08196 A33 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A34 2.10874 -0.00001 0.00001 -0.00001 0.00000 2.10874 A35 2.07281 0.00001 0.00000 0.00002 0.00002 2.07283 A36 2.08531 -0.00000 -0.00002 -0.00000 -0.00002 2.08529 A37 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 A38 2.06444 0.00000 -0.00001 0.00002 0.00000 2.06444 A39 2.17507 -0.00000 0.00002 -0.00002 -0.00000 2.17507 A40 2.13970 0.00000 -0.00001 0.00000 -0.00001 2.13969 A41 2.05601 -0.00000 0.00000 -0.00001 -0.00001 2.05600 A42 2.11809 0.00000 -0.00001 0.00002 0.00001 2.11810 A43 2.10014 -0.00000 0.00000 -0.00001 -0.00000 2.10014 A44 2.18872 0.00001 0.00000 0.00002 0.00002 2.18874 A45 2.02775 -0.00000 0.00002 -0.00001 0.00001 2.02776 A46 2.14948 0.00000 0.00001 -0.00001 0.00001 2.14948 A47 1.93180 -0.00000 0.00000 -0.00001 -0.00001 1.93179 A48 1.93886 0.00000 -0.00001 0.00001 -0.00000 1.93886 A49 1.98900 0.00000 -0.00001 0.00000 -0.00000 1.98900 A50 2.19533 0.00000 0.00001 0.00000 0.00001 2.19535 A51 2.09859 -0.00001 -0.00000 -0.00001 -0.00001 2.09858 A52 1.93414 0.00001 0.00000 0.00001 0.00001 1.93416 A53 2.10067 -0.00001 0.00000 -0.00001 -0.00001 2.10066 A54 2.24835 -0.00000 -0.00001 0.00001 -0.00000 2.24835 A55 1.99311 -0.00000 -0.00000 -0.00001 -0.00001 1.99311 A56 2.07732 -0.00000 -0.00000 -0.00000 -0.00000 2.07732 A57 2.21275 0.00000 0.00000 0.00001 0.00001 2.21276 A58 2.12077 0.00000 0.00000 0.00000 0.00001 2.12078 A59 2.08838 -0.00000 -0.00000 0.00000 -0.00000 2.08837 A60 2.07404 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 -0.00000 0.00000 0.00000 2.10893 A62 2.10109 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07317 -0.00000 -0.00000 -0.00000 -0.00001 2.07316 A64 2.09069 0.00000 -0.00000 0.00000 -0.00000 2.09069 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09315 -0.00000 0.00000 -0.00000 0.00000 2.09315 A68 2.09411 0.00000 -0.00001 0.00000 -0.00000 2.09411 A69 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09091 -0.00000 -0.00000 -0.00000 -0.00001 2.09090 A71 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10866 0.00000 0.00000 0.00000 0.00001 2.10867 A74 2.07562 -0.00000 -0.00001 0.00000 -0.00001 2.07562 A75 2.09890 -0.00000 0.00000 -0.00001 -0.00000 2.09890 A76 3.14131 -0.00000 0.00002 -0.00001 0.00001 3.14132 A77 3.14194 0.00000 -0.00000 -0.00001 -0.00001 3.14194 D1 0.01014 -0.00000 0.00013 -0.00023 -0.00010 0.01004 D2 3.12706 -0.00000 0.00009 -0.00013 -0.00004 3.12703 D3 -0.00889 0.00000 -0.00012 0.00023 0.00011 -0.00878 D4 3.13834 0.00000 0.00005 0.00009 0.00014 3.13848 D5 -0.81077 -0.00000 -0.00004 -0.00000 -0.00004 -0.81082 D6 1.74097 -0.00000 -0.00006 -0.00004 -0.00010 1.74087 D7 2.96227 -0.00000 -0.00003 -0.00004 -0.00007 2.96220 D8 -0.00838 -0.00000 0.00002 -0.00004 -0.00002 -0.00840 D9 3.13380 -0.00000 0.00002 -0.00005 -0.00003 3.13377 D10 0.00809 0.00000 -0.00006 0.00013 0.00007 0.00816 D11 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D12 0.00025 0.00000 -0.00007 0.00014 0.00008 0.00033 D13 3.12671 0.00000 0.00004 0.00009 0.00013 3.12684 D14 0.00514 -0.00000 0.00003 -0.00006 -0.00004 0.00511 D15 -3.13703 -0.00000 0.00003 -0.00005 -0.00002 -3.13705 D16 -0.00555 -0.00000 0.00008 -0.00018 -0.00009 -0.00565 D17 3.13237 -0.00000 0.00002 -0.00006 -0.00004 3.13233 D18 -3.12986 -0.00000 -0.00003 -0.00012 -0.00015 -3.13002 D19 0.00806 -0.00000 -0.00009 0.00000 -0.00009 0.00796 D20 -0.87510 0.00000 -0.00006 0.00008 0.00002 -0.87507 D21 -3.02989 0.00000 -0.00006 0.00009 0.00004 -3.02985 D22 1.18260 0.00000 -0.00006 0.00009 0.00003 1.18263 D23 2.24766 -0.00000 0.00007 0.00001 0.00009 2.24774 D24 0.09286 0.00000 0.00007 0.00003 0.00010 0.09297 D25 -1.97783 0.00000 0.00007 0.00002 0.00009 -1.97774 D26 -0.00840 0.00000 -0.00010 0.00015 0.00006 -0.00834 D27 -3.12684 0.00000 -0.00006 0.00006 0.00000 -3.12683 D28 0.00131 0.00000 -0.00000 0.00003 0.00003 0.00134 D29 -3.14003 -0.00000 -0.00001 -0.00005 -0.00006 -3.14008 D30 1.14585 -0.00000 0.00001 -0.00002 -0.00001 1.14584 D31 -1.36006 0.00000 0.00002 0.00003 0.00005 -1.36001 D32 -2.66821 0.00000 -0.00001 0.00003 0.00002 -2.66819 D33 -3.02434 -0.00000 0.00001 -0.00003 -0.00002 -3.02436 D34 0.75294 -0.00000 0.00003 0.00001 0.00004 0.75298 D35 -0.55521 -0.00000 -0.00000 0.00001 0.00001 -0.55520 D36 -0.92816 0.00000 0.00001 -0.00002 -0.00001 -0.92818 D37 2.84911 0.00000 0.00002 0.00002 0.00005 2.84916 D38 1.54096 0.00000 -0.00000 0.00002 0.00002 1.54098 D39 -0.04135 0.00000 0.00004 0.00001 0.00004 -0.04130 D40 -2.56475 0.00000 -0.00005 0.00006 0.00001 -2.56474 D41 2.45216 -0.00000 0.00002 -0.00004 -0.00002 2.45214 D42 -0.07125 -0.00000 -0.00007 0.00002 -0.00005 -0.07130 D43 0.09882 -0.00000 -0.00001 0.00000 -0.00000 0.09882 D44 2.66944 0.00000 0.00000 0.00003 0.00004 2.66948 D45 -2.35800 -0.00000 0.00001 -0.00003 -0.00003 -2.35802 D46 0.21262 0.00000 0.00002 -0.00001 0.00001 0.21263 D47 -2.86451 0.00000 -0.00012 0.00006 -0.00006 -2.86457 D48 0.29122 0.00000 -0.00012 0.00005 -0.00008 0.29115 D49 -0.27038 -0.00000 -0.00003 -0.00000 -0.00004 -0.27042 D50 2.88535 -0.00000 -0.00004 -0.00001 -0.00005 2.88530 D51 2.30484 -0.00000 -0.00013 0.00005 -0.00008 2.30476 D52 -0.82262 -0.00000 -0.00013 0.00004 -0.00009 -0.82271 D53 0.05461 0.00000 0.00012 -0.00006 0.00006 0.05467 D54 3.05483 -0.00000 0.00013 -0.00007 0.00006 3.05489 D55 -2.49665 0.00000 0.00003 -0.00001 0.00002 -2.49663 D56 0.50357 -0.00000 0.00004 -0.00002 0.00002 0.50359 D57 1.21929 -0.00000 0.00012 -0.00007 0.00006 1.21935 D58 -2.06367 -0.00000 0.00013 -0.00007 0.00006 -2.06361 D59 -0.20731 0.00000 0.00005 -0.00002 0.00003 -0.20728 D60 -2.56201 0.00000 0.00005 -0.00001 0.00004 -2.56196 D61 2.31567 0.00000 -0.00004 0.00003 -0.00001 2.31566 D62 -0.03902 0.00000 -0.00004 0.00005 0.00000 -0.03902 D63 3.13486 0.00000 -0.00000 0.00001 0.00001 3.13487 D64 -0.20230 0.00000 0.00001 -0.00001 0.00000 -0.20230 D65 -0.02102 0.00000 0.00000 0.00002 0.00002 -0.02099 D66 2.92501 0.00000 0.00001 0.00001 0.00002 2.92503 D67 -2.84134 0.00000 0.00004 0.00001 0.00005 -2.84129 D68 0.48585 0.00000 0.00002 0.00003 0.00005 0.48590 D69 0.49179 0.00000 0.00003 0.00003 0.00006 0.49184 D70 -2.46422 0.00000 0.00001 0.00005 0.00006 -2.46415 D71 -0.26396 -0.00000 -0.00003 -0.00005 -0.00008 -0.26404 D72 2.67886 -0.00000 -0.00002 -0.00007 -0.00009 2.67878 D73 2.75121 0.00000 -0.00000 0.00004 0.00004 2.75124 D74 -0.24391 0.00000 -0.00001 0.00005 0.00004 -0.24387 D75 -0.10434 -0.00000 -0.00008 0.00001 -0.00008 -0.10442 D76 3.01116 0.00000 -0.00012 0.00011 -0.00002 3.01115 D77 1.23191 0.00000 -0.00011 0.00001 -0.00011 1.23180 D78 -1.93577 0.00000 -0.00015 0.00011 -0.00004 -1.93581 D79 -2.69929 -0.00000 -0.00011 -0.00002 -0.00012 -2.69941 D80 0.41621 0.00000 -0.00015 0.00009 -0.00006 0.41615 D81 0.00634 -0.00000 0.00010 -0.00020 -0.00010 0.00624 D82 -3.13553 -0.00000 0.00011 -0.00012 -0.00001 -3.13554 D83 -3.14149 -0.00000 -0.00009 -0.00005 -0.00014 3.14156 D84 -0.00018 0.00000 -0.00008 0.00003 -0.00005 -0.00022 D85 -3.12688 -0.00000 -0.00097 -0.00002 -0.00099 -3.12788 D86 0.01475 -0.00000 -0.00097 -0.00003 -0.00100 0.01376 D87 0.01500 -0.00000 -0.00098 -0.00011 -0.00109 0.01391 D88 -3.12655 -0.00000 -0.00098 -0.00011 -0.00109 -3.12764 D89 -3.14088 -0.00000 -0.00005 -0.00001 -0.00006 -3.14093 D90 0.00174 -0.00000 -0.00011 -0.00001 -0.00012 0.00162 D91 0.00067 -0.00000 -0.00006 0.00000 -0.00005 0.00062 D92 -3.13989 -0.00000 -0.00012 -0.00000 -0.00012 -3.14001 D93 3.14125 0.00000 0.00004 0.00001 0.00005 3.14130 D94 -0.00012 0.00000 0.00004 0.00001 0.00005 -0.00007 D95 -0.00029 0.00000 0.00004 0.00000 0.00004 -0.00025 D96 3.14151 0.00000 0.00004 0.00000 0.00005 3.14156 D97 -0.00058 0.00000 0.00003 -0.00000 0.00003 -0.00055 D98 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14001 0.00000 0.00009 0.00000 0.00009 3.14010 D100 -0.00100 0.00000 0.00006 0.00000 0.00006 -0.00094 D101 0.00010 -0.00000 0.00001 -0.00000 0.00001 0.00011 D102 -3.14105 -0.00000 -0.00001 0.00000 -0.00001 -3.14105 D103 3.14111 0.00000 0.00004 -0.00000 0.00004 3.14115 D104 -0.00004 -0.00000 0.00003 -0.00000 0.00003 -0.00001 D105 0.00028 -0.00000 -0.00002 0.00000 -0.00002 0.00025 D106 3.14153 -0.00000 -0.00001 0.00000 -0.00001 3.14152 D107 3.14142 0.00000 -0.00001 0.00000 -0.00001 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14120 -0.00000 -0.00000 -0.00000 -0.00001 3.14119 D111 -3.14143 -0.00000 -0.00001 -0.00000 -0.00001 -3.14144 D112 -0.00005 -0.00000 -0.00001 -0.00000 -0.00002 -0.00007 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003425 0.000006 NO RMS Displacement 0.000600 0.000004 NO Predicted change in Energy=-7.162392D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708614 5.286189 7.305790 2 9 0 -1.131867 7.888990 3.766912 3 9 0 3.824320 9.716105 3.925810 4 8 0 3.137074 5.681994 4.877108 5 1 0 3.382710 5.429997 3.960918 6 7 0 5.340384 7.387140 0.975127 7 7 0 4.515772 5.989448 2.530643 8 7 0 5.004700 7.109520 3.115917 9 7 0 2.011149 7.549475 8.469821 10 7 0 -0.426219 9.364115 15.448562 11 6 0 4.737311 6.206731 1.248448 12 6 0 5.486358 7.928489 2.170792 13 6 0 4.929777 7.268090 4.558807 14 6 0 3.523680 6.994346 5.055589 15 6 0 2.376743 8.047479 4.912920 16 6 0 1.038677 7.524942 4.553638 17 6 0 0.083000 8.355212 4.102712 18 6 0 0.276086 9.786896 4.205565 19 6 0 1.552086 10.216356 4.186179 20 6 0 2.586423 9.399850 4.374119 21 6 0 3.027306 7.622887 6.287154 22 6 0 2.277471 6.934049 7.357374 23 6 0 1.070102 5.489157 8.884868 24 6 0 1.323816 6.746196 9.352944 25 6 0 0.940300 7.292924 10.667636 26 6 0 0.255749 6.518075 11.610481 27 6 0 -0.097894 7.045545 12.839427 28 6 0 0.231337 8.369068 13.148051 29 6 0 0.915283 9.153005 12.215245 30 6 0 1.263908 8.615117 10.988275 31 6 0 -0.132612 8.919894 14.420954 32 1 0 4.453974 5.488993 0.492040 33 1 0 5.922231 8.890724 2.394912 34 1 0 0.834087 6.469573 4.670404 35 1 0 -0.580702 10.405445 4.466332 36 1 0 3.631357 8.428703 6.690294 37 1 0 0.554522 4.676322 9.373549 38 1 0 -0.006294 5.490089 11.388917 39 1 0 -0.628000 6.437404 13.563074 40 1 0 1.170218 10.178862 12.454843 41 1 0 1.793530 9.215897 10.259940 42 1 0 5.267083 8.269138 4.807970 43 1 0 5.591450 6.537568 5.030938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231306 0.000000 3 F 5.960254 5.284636 0.000000 4 O 2.845287 4.932264 4.201348 0.000000 5 H 3.743187 5.144481 4.308940 0.981449 0.000000 6 N 7.594804 7.066537 4.053278 4.794534 4.071590 7 N 5.583614 6.085429 4.038882 2.738838 1.908534 8 N 5.634160 6.220034 2.973803 2.937286 2.483078 9 N 2.562998 5.666671 5.350692 4.202711 5.167550 10 N 9.353701 11.795545 12.286773 11.747796 12.726004 11 C 6.834603 6.604536 4.507497 4.000410 3.129817 12 C 6.900819 6.808088 3.006332 4.229659 3.724560 13 C 4.674370 6.144602 2.759619 2.414705 2.475777 14 C 3.357926 4.912758 2.962221 1.379706 1.914514 15 C 3.714424 3.694428 2.419540 2.484936 2.961332 16 C 3.610426 2.337248 3.599329 2.811470 3.199156 17 C 4.724536 1.343884 3.985072 4.131968 4.411924 18 C 5.649769 2.403496 3.559949 5.048410 5.356634 19 C 5.836354 3.577152 2.341173 4.852836 5.129441 20 C 5.127129 4.059196 1.354026 3.791922 4.069955 21 C 2.869970 4.870436 3.254648 2.401530 3.216590 22 C 1.744047 5.042510 4.680620 2.908312 3.875517 23 C 1.715336 6.066410 7.074252 4.513501 5.440306 24 C 2.543723 6.208068 6.672830 4.945052 5.919913 25 C 3.989899 7.229741 7.722796 6.399306 7.376715 26 C 4.707306 8.082479 9.056283 7.371525 8.335324 27 C 6.081113 9.170116 10.097931 8.701886 9.672255 28 C 6.768936 9.491815 9.988681 9.169088 10.147546 29 C 6.299554 8.784240 8.803085 8.416206 9.385249 30 C 4.983996 7.642975 7.592515 7.032661 8.001128 31 C 8.198748 10.750343 11.244523 10.595274 11.573643 32 H 7.348831 6.905534 5.482309 4.582608 3.631005 33 H 7.407021 7.255767 2.725094 4.920807 4.569264 34 H 3.018354 2.587666 4.476145 2.442695 2.842458 35 H 6.285720 2.669367 4.491277 6.025080 6.381157 36 H 3.735126 5.614780 3.055652 3.328118 4.062457 37 H 2.445300 6.678287 8.109799 5.281944 6.153312 38 H 4.433329 8.069485 9.393123 7.233342 8.164810 39 H 6.777807 9.915935 11.110800 9.496970 10.454763 40 H 7.123262 9.274872 8.944429 9.028423 9.979659 41 H 4.916992 7.244172 6.670495 6.577876 7.519056 42 H 5.272551 6.494219 2.225643 3.351870 3.511279 43 H 4.670901 6.973312 3.800941 2.603772 2.692617 6 7 8 9 10 6 N 0.000000 7 N 2.247923 0.000000 8 N 2.184660 1.355049 0.000000 9 N 8.202475 6.631791 6.149731 0.000000 10 N 15.704855 14.236723 13.662804 7.611604 0.000000 11 C 1.353428 1.319211 2.091404 7.834740 15.436138 12 C 1.320599 2.198046 1.340136 7.204061 14.605436 13 C 3.609091 2.433058 1.453509 4.888108 12.315307 14 C 4.483846 2.892995 2.443157 3.775301 11.367999 15 C 4.972467 3.806071 3.318907 3.610154 10.981342 16 C 5.597268 4.305861 4.238980 4.035194 11.145755 17 C 6.193467 5.264761 5.171909 4.841344 11.401996 18 C 6.468514 5.933035 5.542153 5.118630 11.272842 19 C 5.715463 5.421345 4.766386 5.066812 11.466529 20 C 4.815439 4.330315 3.560442 4.530960 11.476959 21 C 5.798580 4.358328 3.772317 2.408734 9.944351 22 C 7.093645 5.403664 5.045644 1.298929 8.870315 23 C 9.187037 7.245626 7.168502 2.302769 7.767649 24 C 9.312972 7.570009 7.251305 1.377531 6.860953 25 C 10.644921 8.982967 8.577962 2.458236 5.386508 26 C 11.820303 10.043441 9.749870 3.742855 4.826581 27 C 13.055772 11.343381 10.981221 4.878060 3.505874 28 C 13.238075 11.693944 11.181018 5.072011 2.591303 29 C 12.208196 10.805699 10.183169 4.219056 3.506927 30 C 10.880658 9.433997 8.845019 2.834885 4.828218 31 C 14.597715 13.098644 12.548836 6.472228 1.157375 32 H 2.149897 2.100042 3.132753 8.594066 16.202790 33 H 2.148279 3.227065 2.129412 7.348471 14.523247 34 H 5.899467 4.285312 4.496662 4.121557 11.231004 35 H 7.507192 7.015837 6.624459 5.558972 11.032570 36 H 6.055474 4.902535 4.049998 2.562193 9.697741 37 H 10.039248 8.015059 8.054967 3.345668 7.735828 38 H 11.858870 9.958286 9.806892 4.102715 5.627178 39 H 13.963525 12.180870 11.887899 5.843204 3.487322 40 H 12.528683 11.279790 10.551761 4.847808 3.489237 41 H 10.106051 8.806963 8.110825 2.455371 5.645446 42 H 3.933698 3.308726 2.067994 4.952593 12.117544 43 H 4.151435 2.776507 2.082956 5.066402 12.358341 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481667 2.539394 0.000000 14 C 4.072783 3.612033 1.516192 0.000000 15 C 4.731701 4.147666 2.692736 1.563620 0.000000 16 C 5.132431 5.061884 3.899572 2.590121 1.480726 17 C 5.867316 5.754188 4.988096 3.820761 2.452018 18 C 6.439305 5.894142 5.303395 4.366663 2.817566 19 C 5.903644 4.977411 4.498880 3.876133 2.431510 20 C 4.959047 3.927999 3.173298 2.670075 1.470775 21 C 5.506194 4.804660 2.594698 1.469082 1.578616 22 C 6.625616 6.179522 3.870179 2.618183 2.687924 23 C 8.501661 8.398361 6.064362 4.790512 4.901907 24 C 8.810552 8.384980 6.021551 4.834071 4.745082 25 C 10.213628 9.657481 7.296186 6.185310 5.979086 26 C 11.293940 10.883762 8.493243 7.339811 7.189925 27 C 12.587042 12.074073 9.689978 8.585252 8.364043 28 C 12.906590 12.178241 9.852035 8.844055 8.516077 29 C 11.981614 11.103387 8.848170 7.919862 7.528745 30 C 10.617395 9.800436 7.522708 6.552116 6.202463 31 C 14.303577 13.513777 11.207951 10.236516 9.872217 32 H 1.080546 3.136106 4.464322 4.894641 5.514066 33 H 3.149958 1.079867 2.881032 4.053209 4.429663 34 H 5.197501 5.479061 4.174297 2.767248 2.219998 35 H 7.501016 6.943633 6.341682 5.369243 3.808665 36 H 5.981136 4.910921 2.752482 2.177438 2.208721 37 H 9.265805 9.315541 7.002990 5.730088 5.880680 38 H 11.218042 11.004037 8.612577 7.405035 7.359187 39 H 13.434649 13.015099 10.613941 9.482823 9.297633 40 H 12.413109 11.377827 9.217064 8.392192 7.929634 41 H 9.946251 8.984915 6.792121 5.917260 5.504176 42 H 4.147816 2.668113 1.085336 2.173906 2.900727 43 H 3.891817 3.182159 1.092877 2.117764 3.553604 16 17 18 19 20 16 C 0.000000 17 C 1.343876 0.000000 18 C 2.412288 1.448302 0.000000 19 C 2.764476 2.372559 1.346472 0.000000 20 C 2.437832 2.726180 2.348589 1.331111 0.000000 21 C 2.639946 3.738586 4.072488 3.649171 2.647957 22 C 3.121650 4.174714 4.698742 4.621277 3.882710 23 C 4.785912 5.661948 6.402882 6.682544 6.159513 24 C 4.870430 5.629698 6.069523 6.228129 5.781415 25 C 6.119189 6.705345 6.958407 7.136527 6.837924 26 C 7.171178 7.731204 8.094343 8.395120 8.130289 27 C 8.377107 8.836184 9.066336 9.362435 9.187478 28 C 8.673424 9.046566 9.054297 9.245107 9.142802 29 C 7.833648 8.194044 8.060109 8.124170 8.021028 30 C 6.530219 6.990928 6.953705 6.993963 6.790575 31 C 10.034029 10.335931 10.260258 10.453212 10.419328 32 H 5.683830 6.352762 7.051027 6.664502 5.818341 33 H 5.511312 6.107371 5.996711 4.905518 3.912044 34 H 1.081339 2.107615 3.395890 3.845566 3.427096 35 H 3.305649 2.185447 1.088434 2.159404 3.324215 36 H 3.479091 4.392246 4.390491 3.713444 2.720236 37 H 5.619661 6.445021 7.273483 7.654798 7.171795 38 H 7.207886 7.829795 8.375131 8.754746 8.438945 39 H 9.226619 9.678945 9.979952 10.342119 10.175731 40 H 8.336045 8.617763 8.306847 8.277563 8.240789 41 H 5.999251 6.448112 6.267705 6.160340 5.941835 42 H 4.300922 5.232544 5.251337 4.240223 2.941543 43 H 4.682997 5.874389 6.284303 5.528432 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889932 2.424601 0.000000 24 C 3.615182 2.219695 1.365142 0.000000 25 C 4.863444 3.588126 2.539426 1.474588 0.000000 26 C 6.102455 4.727507 3.025032 2.507844 1.399271 27 C 7.282341 5.975592 4.407392 3.777093 2.419860 28 C 7.446216 6.306971 5.212691 4.269667 2.795206 29 C 6.476432 5.511645 4.953702 3.761967 2.419839 30 C 5.118069 4.127559 3.772733 2.484102 1.398473 31 C 8.821905 7.723098 6.623046 5.703584 4.229134 32 H 6.338156 7.345622 9.049317 9.481248 10.915256 33 H 5.013736 6.460564 8.788250 8.611541 9.788287 34 H 2.958754 3.085272 4.333431 4.716200 6.054418 35 H 4.906704 5.345827 6.813112 6.395019 7.103337 36 H 1.084776 2.124145 4.474048 3.904521 4.934676 37 H 4.931810 3.482936 1.079506 2.208306 2.944501 38 H 6.307103 4.853240 2.725599 2.737185 2.160208 39 H 8.228345 6.870163 5.066393 4.650821 3.402212 40 H 6.929804 6.143209 5.894750 4.629100 3.402295 41 H 4.454538 3.723697 4.037668 2.672583 2.142906 42 H 2.760838 4.149664 6.477966 6.206892 7.349131 43 H 3.054640 4.068410 6.032787 6.077497 7.346844 26 27 28 29 30 26 C 0.000000 27 C 1.383328 0.000000 28 C 2.406427 1.398340 0.000000 29 C 2.782728 2.420231 1.397307 0.000000 30 C 2.408550 2.782953 2.406528 1.384311 0.000000 31 C 3.717299 2.452676 1.433928 2.453074 3.718392 32 H 11.929117 13.251427 13.649179 12.782052 11.407020 33 H 11.075432 12.195675 12.177372 11.026208 9.778641 34 H 6.964303 8.242165 8.708725 8.008248 6.686075 35 H 8.176195 9.034974 8.954244 7.990759 7.010249 36 H 6.265259 7.323406 7.298377 6.198931 4.910418 37 H 2.912934 4.248667 5.290338 5.314703 4.315632 38 H 1.083750 2.128806 3.382239 3.866403 3.397018 39 H 2.144793 1.083749 2.154537 3.401890 3.866697 40 H 3.866595 3.402012 2.153460 1.083874 2.145902 41 H 3.386293 3.865446 3.390982 2.144410 1.082547 42 H 8.628665 9.735732 9.742981 8.636383 7.371654 43 H 8.471156 9.674667 9.898117 8.962216 7.650732 31 32 33 34 35 31 C 0.000000 32 H 15.060627 0.000000 33 H 13.464310 4.165150 0.000000 34 H 10.100090 5.614609 6.076927 0.000000 35 H 10.074827 8.081737 6.990944 4.187406 0.000000 36 H 8.612306 6.909193 4.889977 3.967728 5.157030 37 H 6.629959 9.733826 9.760884 5.041179 7.628392 38 H 4.579604 11.774375 11.296187 6.841348 8.509574 39 H 2.672850 14.056240 13.177714 9.012121 9.924631 40 H 2.673566 13.262224 11.200140 8.629560 8.181282 41 H 4.594745 10.787939 8.888789 6.301249 6.373217 42 H 11.044893 5.197846 2.576516 4.786315 6.235152 43 H 11.252233 4.795305 3.548998 4.771489 7.305800 36 37 38 39 40 36 H 0.000000 37 H 5.545010 0.000000 38 H 6.629103 2.244646 0.000000 39 H 8.327214 4.695944 2.451711 0.000000 40 H 6.507710 6.336513 4.950249 4.296542 0.000000 41 H 4.091411 4.788379 4.289010 4.949195 2.476575 42 H 2.498842 7.480714 8.879217 10.712568 8.882907 43 H 3.189329 6.906023 8.535563 10.558832 9.376603 41 42 43 41 H 0.000000 42 H 6.533445 0.000000 43 H 6.995720 1.775743 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194743 0.0637202 0.0615848 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8927779822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000614 -0.000508 0.000333 Rot= 1.000000 0.000010 -0.000005 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2334 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3314 1215. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595402 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001213 -0.000003355 -0.000001379 2 9 -0.000009510 -0.000005489 -0.000003037 3 9 -0.000011040 -0.000001925 0.000005654 4 8 0.000001654 -0.000008589 0.000001642 5 1 -0.000003170 0.000001658 0.000002746 6 7 0.000001176 -0.000000472 -0.000014688 7 7 0.000004258 0.000004219 0.000000193 8 7 -0.000007273 -0.000002178 -0.000013827 9 7 -0.000002245 -0.000001697 0.000002389 10 7 0.000009307 -0.000017507 -0.000034824 11 6 -0.000003918 -0.000003414 0.000007137 12 6 0.000005734 -0.000006420 0.000025916 13 6 -0.000006368 -0.000003750 0.000006166 14 6 0.000009086 0.000012190 -0.000010026 15 6 -0.000004043 -0.000008073 0.000010082 16 6 -0.000005031 0.000004501 -0.000000942 17 6 0.000016302 0.000009156 0.000002345 18 6 -0.000000654 0.000000956 -0.000000877 19 6 -0.000004367 -0.000007433 -0.000001433 20 6 0.000020570 0.000015780 -0.000006679 21 6 -0.000004507 -0.000005367 0.000000787 22 6 -0.000003262 -0.000001794 0.000000145 23 6 0.000000995 0.000006994 -0.000001984 24 6 0.000000384 0.000002400 -0.000000719 25 6 0.000000874 0.000005387 0.000000824 26 6 0.000001295 0.000002368 -0.000005518 27 6 -0.000000111 0.000006221 0.000002527 28 6 -0.000002465 -0.000006413 0.000000611 29 6 -0.000001687 0.000002327 0.000005601 30 6 -0.000001674 -0.000012651 -0.000004966 31 6 -0.000009791 0.000020452 0.000035056 32 1 0.000000584 0.000000946 -0.000002618 33 1 0.000000579 0.000001145 -0.000001373 34 1 -0.000000625 -0.000000088 -0.000001394 35 1 0.000004647 0.000004141 0.000002204 36 1 0.000002493 0.000001313 -0.000001555 37 1 -0.000001798 -0.000002219 -0.000002532 38 1 -0.000002073 -0.000001353 -0.000001043 39 1 -0.000001469 0.000000217 -0.000000295 40 1 0.000000114 -0.000001228 0.000000433 41 1 0.000001132 0.000001113 -0.000000914 42 1 -0.000000594 0.000000029 0.000000452 43 1 0.000005278 -0.000002096 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035056 RMS 0.000007643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039945 RMS 0.000003740 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.75D-09 DEPred=-7.16D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.18D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00063 0.00208 0.00457 0.01033 0.01082 Eigenvalues --- 0.01364 0.01458 0.01543 0.01765 0.01804 Eigenvalues --- 0.01862 0.01887 0.01963 0.02096 0.02110 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02345 0.02398 Eigenvalues --- 0.02411 0.02499 0.02533 0.02537 0.02623 Eigenvalues --- 0.02982 0.03564 0.04637 0.04863 0.05084 Eigenvalues --- 0.05517 0.05671 0.05824 0.06591 0.07123 Eigenvalues --- 0.08584 0.08949 0.09316 0.11161 0.12762 Eigenvalues --- 0.13066 0.15707 0.15857 0.15961 0.15995 Eigenvalues --- 0.16000 0.16001 0.16008 0.16096 0.16265 Eigenvalues --- 0.16825 0.17920 0.17967 0.20517 0.21218 Eigenvalues --- 0.22027 0.22757 0.22911 0.23294 0.23652 Eigenvalues --- 0.23919 0.24178 0.24388 0.24578 0.24997 Eigenvalues --- 0.25084 0.25842 0.25910 0.26139 0.28169 Eigenvalues --- 0.29613 0.30331 0.30891 0.32079 0.32767 Eigenvalues --- 0.33277 0.33412 0.34446 0.34992 0.35118 Eigenvalues --- 0.35284 0.35330 0.35365 0.35426 0.35476 Eigenvalues --- 0.35489 0.35624 0.35764 0.35825 0.35928 Eigenvalues --- 0.35978 0.36373 0.36624 0.40460 0.42190 Eigenvalues --- 0.42754 0.44383 0.45660 0.46141 0.46563 Eigenvalues --- 0.46911 0.47590 0.48211 0.49473 0.49737 Eigenvalues --- 0.50451 0.51209 0.51879 0.52536 0.54228 Eigenvalues --- 0.54939 0.56364 0.57930 0.58666 0.61037 Eigenvalues --- 0.65016 0.66471 1.60091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.10981418D-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: 1.18754 -0.18754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014257 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 3.29577 -0.00000 0.00000 0.00000 0.00001 3.29578 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00001 3.24151 R3 2.53957 0.00001 -0.00000 0.00001 0.00001 2.53959 R4 2.55874 -0.00001 0.00000 -0.00002 -0.00002 2.55872 R5 1.85467 -0.00000 -0.00000 -0.00001 -0.00002 1.85465 R6 2.60727 0.00001 0.00000 0.00002 0.00002 2.60729 R7 2.55761 0.00000 0.00000 0.00001 0.00002 2.55762 R8 2.49557 0.00001 0.00000 0.00002 0.00002 2.49559 R9 2.56067 -0.00000 -0.00000 -0.00001 -0.00001 2.56066 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00001 2.49294 R11 2.53249 -0.00001 -0.00000 -0.00002 -0.00002 2.53247 R12 2.74673 0.00000 -0.00000 0.00000 0.00000 2.74674 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60316 -0.00001 0.00000 -0.00001 -0.00001 2.60315 R15 2.18712 -0.00004 0.00000 -0.00001 -0.00001 2.18711 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86519 -0.00001 -0.00000 -0.00002 -0.00002 2.86517 R19 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R20 2.06524 0.00000 0.00000 0.00001 0.00001 2.06524 R21 2.95481 0.00000 -0.00001 -0.00003 -0.00004 2.95477 R22 2.77616 -0.00000 0.00000 0.00001 0.00001 2.77617 R23 2.79817 0.00000 -0.00000 0.00001 0.00001 2.79818 R24 2.77936 0.00001 0.00000 0.00002 0.00002 2.77939 R25 2.98315 -0.00000 0.00001 -0.00000 0.00000 2.98315 R26 2.53956 -0.00000 -0.00000 -0.00001 -0.00001 2.53955 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73689 -0.00000 0.00000 0.00001 0.00001 2.73691 R29 2.54446 -0.00000 -0.00000 -0.00001 -0.00001 2.54445 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51544 -0.00000 -0.00000 -0.00001 -0.00001 2.51543 R32 2.79151 -0.00000 -0.00000 -0.00001 -0.00001 2.79150 R33 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R34 2.57974 0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64424 -0.00000 -0.00000 -0.00000 -0.00000 2.64424 R38 2.64273 -0.00001 -0.00000 -0.00001 -0.00001 2.64272 R39 2.61411 0.00001 0.00000 0.00001 0.00001 2.61412 R40 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64248 -0.00000 -0.00000 -0.00001 -0.00001 2.64247 R42 2.04799 0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64053 -0.00000 0.00000 -0.00000 0.00000 2.64053 R44 2.70973 0.00000 -0.00000 0.00000 -0.00000 2.70973 R45 2.61597 0.00001 0.00000 0.00001 0.00001 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55318 -0.00000 -0.00000 -0.00001 -0.00001 1.55317 A2 1.87010 -0.00000 0.00000 -0.00001 -0.00001 1.87009 A3 1.79665 -0.00001 -0.00000 -0.00001 -0.00001 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79576 A5 1.90732 0.00000 0.00000 0.00001 0.00001 1.90733 A6 2.09479 0.00001 -0.00000 0.00002 0.00002 2.09481 A7 2.28095 -0.00001 0.00000 -0.00003 -0.00003 2.28093 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 -0.00000 1.99847 A10 2.15891 -0.00000 -0.00000 -0.00001 -0.00001 2.15890 A11 2.12580 0.00000 0.00000 0.00001 0.00002 2.12581 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21155 -0.00000 0.00000 -0.00000 -0.00000 2.21155 A14 2.14509 0.00000 -0.00000 0.00000 -0.00000 2.14509 A15 1.93196 0.00000 -0.00000 -0.00000 -0.00001 1.93196 A16 1.88862 -0.00000 0.00000 -0.00001 -0.00001 1.88861 A17 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A18 1.96008 -0.00000 -0.00000 -0.00001 -0.00001 1.96007 A19 1.87470 0.00000 0.00000 0.00003 0.00003 1.87473 A20 1.90624 -0.00000 0.00000 -0.00000 0.00000 1.90624 A21 1.97057 -0.00000 -0.00000 -0.00000 -0.00001 1.97056 A22 2.00788 0.00000 -0.00000 0.00002 0.00002 2.00790 A23 2.00505 -0.00000 0.00000 -0.00002 -0.00002 2.00503 A24 2.12793 0.00000 -0.00000 0.00001 0.00000 2.12793 A25 2.10688 0.00000 0.00000 -0.00000 0.00000 2.10689 A26 2.03454 0.00000 0.00001 0.00003 0.00003 2.03457 A27 2.15095 0.00000 -0.00000 -0.00000 -0.00000 2.15095 A28 1.94381 -0.00000 -0.00000 -0.00001 -0.00001 1.94380 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10304 0.00000 -0.00000 -0.00001 -0.00001 2.10303 A31 2.10135 0.00000 0.00000 0.00001 0.00001 2.10136 A32 2.08196 -0.00000 -0.00000 -0.00000 -0.00001 2.08195 A33 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09979 A34 2.10874 -0.00001 0.00000 -0.00001 -0.00001 2.10873 A35 2.07283 0.00000 0.00000 0.00002 0.00002 2.07285 A36 2.08529 0.00000 -0.00000 -0.00001 -0.00001 2.08528 A37 2.02708 -0.00000 -0.00000 -0.00002 -0.00002 2.02705 A38 2.06444 0.00000 0.00000 0.00003 0.00003 2.06447 A39 2.17507 -0.00000 -0.00000 -0.00001 -0.00001 2.17506 A40 2.13969 0.00001 -0.00000 0.00003 0.00003 2.13972 A41 2.05600 0.00000 -0.00000 0.00001 0.00001 2.05601 A42 2.11810 0.00000 0.00000 0.00002 0.00002 2.11812 A43 2.10014 -0.00001 -0.00000 -0.00003 -0.00003 2.10011 A44 2.18874 -0.00000 0.00000 0.00000 0.00000 2.18874 A45 2.02776 -0.00000 0.00000 0.00000 0.00000 2.02776 A46 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A47 1.93179 -0.00000 -0.00000 -0.00001 -0.00001 1.93178 A48 1.93886 0.00000 -0.00000 0.00001 0.00001 1.93887 A49 1.98900 0.00000 -0.00000 0.00001 0.00001 1.98901 A50 2.19535 -0.00000 0.00000 -0.00000 0.00000 2.19535 A51 2.09858 -0.00000 -0.00000 -0.00001 -0.00001 2.09857 A52 1.93416 0.00000 0.00000 0.00001 0.00002 1.93417 A53 2.10066 -0.00000 -0.00000 -0.00002 -0.00002 2.10064 A54 2.24835 0.00000 -0.00000 0.00000 0.00000 2.24836 A55 1.99311 -0.00000 -0.00000 -0.00001 -0.00001 1.99310 A56 2.07732 -0.00000 -0.00000 -0.00000 -0.00000 2.07732 A57 2.21276 0.00000 0.00000 0.00001 0.00001 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00001 2.12079 A59 2.08837 -0.00000 -0.00000 -0.00000 -0.00000 2.08837 A60 2.07403 -0.00000 -0.00000 -0.00000 -0.00001 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A64 2.09069 0.00000 -0.00000 0.00000 0.00000 2.09069 A65 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A68 2.09411 0.00000 -0.00000 0.00000 0.00000 2.09411 A69 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00001 0.00001 2.10867 A74 2.07562 -0.00000 -0.00000 0.00000 -0.00000 2.07562 A75 2.09890 -0.00000 -0.00000 -0.00001 -0.00001 2.09890 A76 3.14132 -0.00000 0.00000 -0.00002 -0.00002 3.14130 A77 3.14194 0.00000 -0.00000 0.00001 0.00001 3.14195 D1 0.01004 0.00000 -0.00002 0.00005 0.00003 0.01007 D2 3.12703 0.00000 -0.00001 0.00003 0.00003 3.12705 D3 -0.00878 -0.00000 0.00002 -0.00004 -0.00002 -0.00880 D4 3.13848 -0.00000 0.00003 -0.00003 0.00000 3.13848 D5 -0.81082 -0.00000 -0.00001 -0.00015 -0.00015 -0.81097 D6 1.74087 0.00000 -0.00002 -0.00012 -0.00013 1.74074 D7 2.96220 -0.00000 -0.00001 -0.00011 -0.00012 2.96208 D8 -0.00840 -0.00000 -0.00000 0.00001 0.00001 -0.00839 D9 3.13377 0.00000 -0.00001 0.00001 0.00001 3.13378 D10 0.00816 -0.00000 0.00001 -0.00004 -0.00003 0.00812 D11 -3.12965 0.00000 0.00000 0.00002 0.00002 -3.12963 D12 0.00033 -0.00000 0.00001 -0.00005 -0.00003 0.00030 D13 3.12684 -0.00000 0.00002 0.00006 0.00009 3.12693 D14 0.00511 0.00000 -0.00001 0.00002 0.00001 0.00512 D15 -3.13705 0.00000 -0.00000 0.00002 0.00002 -3.13703 D16 -0.00565 0.00000 -0.00002 0.00006 0.00004 -0.00560 D17 3.13233 -0.00000 -0.00001 -0.00000 -0.00001 3.13232 D18 -3.13002 0.00000 -0.00003 -0.00007 -0.00009 -3.13011 D19 0.00796 -0.00000 -0.00002 -0.00013 -0.00015 0.00781 D20 -0.87507 -0.00000 0.00000 0.00013 0.00013 -0.87494 D21 -3.02985 0.00000 0.00001 0.00015 0.00016 -3.02969 D22 1.18263 0.00000 0.00001 0.00016 0.00016 1.18279 D23 2.24774 0.00000 0.00002 0.00027 0.00028 2.24803 D24 0.09297 0.00000 0.00002 0.00029 0.00031 0.09327 D25 -1.97774 0.00000 0.00002 0.00030 0.00031 -1.97742 D26 -0.00834 -0.00000 0.00001 -0.00004 -0.00003 -0.00837 D27 -3.12683 -0.00000 0.00000 -0.00003 -0.00003 -3.12686 D28 0.00134 0.00000 0.00001 0.00000 0.00001 0.00135 D29 -3.14008 0.00000 -0.00001 0.00002 0.00001 -3.14007 D30 1.14584 0.00000 -0.00000 0.00005 0.00005 1.14588 D31 -1.36001 -0.00000 0.00001 0.00001 0.00002 -1.35999 D32 -2.66819 -0.00000 0.00000 0.00000 0.00001 -2.66818 D33 -3.02436 0.00000 -0.00000 0.00003 0.00003 -3.02434 D34 0.75298 -0.00000 0.00001 -0.00001 -0.00000 0.75298 D35 -0.55520 -0.00000 0.00000 -0.00002 -0.00001 -0.55522 D36 -0.92818 0.00000 -0.00000 0.00004 0.00004 -0.92814 D37 2.84916 -0.00000 0.00001 0.00000 0.00001 2.84917 D38 1.54098 -0.00000 0.00000 -0.00001 -0.00000 1.54098 D39 -0.04130 -0.00000 0.00001 -0.00002 -0.00001 -0.04132 D40 -2.56474 -0.00000 0.00000 -0.00004 -0.00004 -2.56477 D41 2.45214 -0.00000 -0.00000 0.00001 0.00001 2.45214 D42 -0.07130 0.00000 -0.00001 -0.00001 -0.00002 -0.07131 D43 0.09882 -0.00000 -0.00000 -0.00004 -0.00004 0.09878 D44 2.66948 -0.00000 0.00001 -0.00001 -0.00001 2.66947 D45 -2.35802 0.00000 -0.00001 -0.00000 -0.00001 -2.35803 D46 0.21263 0.00000 0.00000 0.00003 0.00003 0.21266 D47 -2.86457 -0.00000 -0.00001 -0.00006 -0.00008 -2.86464 D48 0.29115 -0.00000 -0.00001 -0.00008 -0.00010 0.29105 D49 -0.27042 -0.00000 -0.00001 -0.00005 -0.00005 -0.27047 D50 2.88530 -0.00000 -0.00001 -0.00006 -0.00007 2.88522 D51 2.30476 -0.00000 -0.00001 -0.00008 -0.00010 2.30466 D52 -0.82271 -0.00000 -0.00002 -0.00010 -0.00012 -0.82283 D53 0.05467 -0.00000 0.00001 0.00008 0.00009 0.05476 D54 3.05489 -0.00000 0.00001 0.00006 0.00007 3.05497 D55 -2.49663 -0.00000 0.00000 0.00005 0.00006 -2.49657 D56 0.50359 -0.00000 0.00000 0.00003 0.00004 0.50363 D57 1.21935 -0.00000 0.00001 0.00008 0.00009 1.21945 D58 -2.06361 -0.00000 0.00001 0.00006 0.00007 -2.06354 D59 -0.20728 0.00000 0.00001 0.00004 0.00004 -0.20724 D60 -2.56196 0.00000 0.00001 0.00004 0.00005 -2.56192 D61 2.31566 -0.00000 -0.00000 -0.00000 -0.00000 2.31566 D62 -0.03902 -0.00000 0.00000 -0.00000 -0.00000 -0.03902 D63 3.13487 0.00000 0.00000 0.00001 0.00001 3.13488 D64 -0.20230 -0.00000 0.00000 0.00001 0.00001 -0.20229 D65 -0.02099 0.00000 0.00000 0.00003 0.00003 -0.02096 D66 2.92503 -0.00000 0.00000 0.00002 0.00003 2.92506 D67 -2.84129 -0.00000 0.00001 0.00004 0.00005 -2.84124 D68 0.48590 0.00000 0.00001 0.00008 0.00009 0.48599 D69 0.49184 0.00000 0.00001 0.00004 0.00005 0.49190 D70 -2.46415 0.00000 0.00001 0.00008 0.00009 -2.46406 D71 -0.26404 -0.00000 -0.00001 -0.00005 -0.00007 -0.26411 D72 2.67878 -0.00000 -0.00002 -0.00009 -0.00011 2.67867 D73 2.75124 0.00000 0.00001 -0.00001 0.00000 2.75124 D74 -0.24387 0.00000 0.00001 0.00002 0.00002 -0.24385 D75 -0.10442 0.00000 -0.00001 0.00009 0.00007 -0.10435 D76 3.01115 0.00000 -0.00000 0.00008 0.00007 3.01122 D77 1.23180 0.00000 -0.00002 0.00007 0.00005 1.23185 D78 -1.93581 0.00000 -0.00001 0.00006 0.00005 -1.93577 D79 -2.69941 0.00000 -0.00002 0.00006 0.00004 -2.69938 D80 0.41615 0.00000 -0.00001 0.00005 0.00004 0.41619 D81 0.00624 0.00000 -0.00002 0.00003 0.00001 0.00626 D82 -3.13554 0.00000 -0.00000 0.00001 0.00001 -3.13553 D83 3.14156 -0.00000 -0.00003 0.00001 -0.00001 3.14155 D84 -0.00022 -0.00000 -0.00001 -0.00000 -0.00001 -0.00023 D85 -3.12788 -0.00000 -0.00019 0.00003 -0.00016 -3.12803 D86 0.01376 -0.00000 -0.00019 0.00003 -0.00016 0.01360 D87 0.01391 -0.00000 -0.00020 0.00005 -0.00016 0.01375 D88 -3.12764 -0.00000 -0.00020 0.00005 -0.00016 -3.12780 D89 -3.14093 -0.00000 -0.00001 0.00000 -0.00001 -3.14094 D90 0.00162 -0.00000 -0.00002 0.00001 -0.00002 0.00160 D91 0.00062 -0.00000 -0.00001 0.00000 -0.00001 0.00061 D92 -3.14001 -0.00000 -0.00002 0.00001 -0.00002 -3.14003 D93 3.14130 -0.00000 0.00001 -0.00000 0.00001 3.14131 D94 -0.00007 0.00000 0.00001 -0.00000 0.00001 -0.00007 D95 -0.00025 0.00000 0.00001 -0.00000 0.00000 -0.00025 D96 3.14156 0.00000 0.00001 -0.00000 0.00001 3.14157 D97 -0.00055 0.00000 0.00001 -0.00000 0.00001 -0.00054 D98 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D99 3.14010 0.00000 0.00002 -0.00000 0.00001 3.14011 D100 -0.00094 0.00000 0.00001 -0.00000 0.00001 -0.00093 D101 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14115 -0.00000 0.00001 -0.00000 0.00000 3.14116 D104 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D105 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D106 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000821 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-4.483807D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708814 5.286098 7.305850 2 9 0 -1.131935 7.888913 3.767140 3 9 0 3.824232 9.716081 3.925711 4 8 0 3.137149 5.681952 4.877129 5 1 0 3.382646 5.429995 3.960902 6 7 0 5.340516 7.387153 0.975089 7 7 0 4.515589 5.989578 2.530547 8 7 0 5.004648 7.109568 3.115855 9 7 0 2.011193 7.549452 8.469812 10 7 0 -0.426365 9.364210 15.448453 11 6 0 4.737232 6.206832 1.248368 12 6 0 5.486520 7.928453 2.170783 13 6 0 4.929774 7.268115 4.558751 14 6 0 3.523708 6.994337 5.055569 15 6 0 2.376753 8.047423 4.912930 16 6 0 1.038669 7.524885 4.553693 17 6 0 0.082946 8.355157 4.102882 18 6 0 0.276021 9.786844 4.205816 19 6 0 1.552015 10.216294 4.186306 20 6 0 2.586390 9.399816 4.374134 21 6 0 3.027353 7.622858 6.287156 22 6 0 2.277560 6.934001 7.357388 23 6 0 1.070246 5.489107 8.884896 24 6 0 1.323881 6.746171 9.352945 25 6 0 0.940312 7.292927 10.667609 26 6 0 0.255616 6.518143 11.610400 27 6 0 -0.098067 7.045642 12.839329 28 6 0 0.231264 8.369128 13.147983 29 6 0 0.915350 9.153004 12.215229 30 6 0 1.264014 8.615082 10.988279 31 6 0 -0.132725 8.919987 14.420861 32 1 0 4.453822 5.489156 0.491928 33 1 0 5.922522 8.890622 2.394945 34 1 0 0.834115 6.469499 4.670384 35 1 0 -0.580720 10.405378 4.466767 36 1 0 3.631382 8.428704 6.690272 37 1 0 0.554705 4.676251 9.373587 38 1 0 -0.006519 5.490185 11.388810 39 1 0 -0.628284 6.437546 13.562932 40 1 0 1.170363 10.178835 12.454848 41 1 0 1.793744 9.215820 10.259984 42 1 0 5.267049 8.269178 4.807907 43 1 0 5.591504 6.537616 5.030845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231345 0.000000 3 F 5.960292 5.284627 0.000000 4 O 2.845264 4.932325 4.201366 0.000000 5 H 3.743141 5.144441 4.308918 0.981440 0.000000 6 N 7.594882 7.066820 4.053295 4.794627 4.071707 7 N 5.583583 6.085324 4.038724 2.738828 1.908562 8 N 5.634148 6.220065 2.973746 2.937298 2.483135 9 N 2.563008 5.666535 5.350724 4.202702 5.167520 10 N 9.353714 11.795228 12.286780 11.747789 12.725976 11 C 6.834629 6.604599 4.507390 4.000459 3.129891 12 C 6.900871 6.808367 3.006424 4.229730 3.724661 13 C 4.674348 6.144621 2.759620 2.414701 2.475826 14 C 3.357929 4.912772 2.962226 1.379718 1.914514 15 C 3.714448 3.694435 2.419549 2.484941 2.961268 16 C 3.610489 2.337243 3.599314 2.811517 3.199093 17 C 4.724571 1.343891 3.985062 4.132025 4.411888 18 C 5.649763 2.403522 3.559953 5.048450 5.356607 19 C 5.836349 3.577148 2.341173 4.852848 5.129393 20 C 5.127160 4.059213 1.354016 3.791945 4.069922 21 C 2.869971 4.870416 3.254692 2.401530 3.216573 22 C 1.744051 5.042460 4.680659 2.908300 3.875484 23 C 1.715333 6.066308 7.074268 4.513477 5.440258 24 C 2.543734 6.207907 6.672855 4.945041 5.919879 25 C 3.989910 7.229515 7.722814 6.399296 7.376682 26 C 4.707321 8.082143 9.056283 7.371526 8.335299 27 C 6.081135 9.169766 10.097933 8.701891 9.672236 28 C 6.768955 9.491530 9.988694 9.169085 10.147521 29 C 6.299568 8.784049 8.803111 8.416194 9.385216 30 C 4.984001 7.642823 7.592547 7.032641 8.001088 31 C 8.198767 10.750037 11.244529 10.595271 11.573618 32 H 7.348867 6.905544 5.482166 4.582661 3.631074 33 H 7.407086 7.256149 2.725334 4.920884 4.569369 34 H 3.018479 2.587652 4.476118 2.442731 2.842348 35 H 6.285649 2.669441 4.491266 6.025089 6.381114 36 H 3.735128 5.614737 3.055704 3.328123 4.062462 37 H 2.445284 6.678188 8.109811 5.281911 6.153254 38 H 4.433349 8.069096 9.393120 7.233355 8.164796 39 H 6.777826 9.915527 11.110792 9.496977 10.454746 40 H 7.123270 9.274729 8.944458 9.028401 9.979620 41 H 4.916994 7.244122 6.670543 6.577848 7.519010 42 H 5.272525 6.494213 2.225651 3.351865 3.511318 43 H 4.670892 6.973348 3.800949 2.603776 2.692704 6 7 8 9 10 6 N 0.000000 7 N 2.247926 0.000000 8 N 2.184661 1.355043 0.000000 9 N 8.202537 6.631748 6.149726 0.000000 10 N 15.704902 14.236690 13.662806 7.611601 0.000000 11 C 1.353436 1.319207 2.091400 7.834741 15.436132 12 C 1.320609 2.198039 1.340125 7.204117 14.605483 13 C 3.609088 2.433068 1.453510 4.888115 12.315334 14 C 4.483906 2.892941 2.443144 3.775303 11.367999 15 C 4.972569 3.805929 3.318867 3.610128 10.981286 16 C 5.597434 4.305724 4.238969 4.035145 11.145638 17 C 6.193720 5.264649 5.171931 4.841216 11.401735 18 C 6.468789 5.932933 5.542178 5.118438 11.272482 19 C 5.715653 5.421202 4.766370 5.066687 11.466298 20 C 4.815551 4.330167 3.560403 4.530925 11.476869 21 C 5.798649 4.358275 3.772308 2.408726 9.944338 22 C 7.093715 5.403620 5.045635 1.298930 8.870313 23 C 9.187101 7.245593 7.168489 2.302758 7.767660 24 C 9.313039 7.569977 7.251303 1.377527 6.860955 25 C 10.644981 8.982934 8.577962 2.458231 5.386510 26 C 11.820374 10.043430 9.749891 3.742852 4.826577 27 C 13.055842 11.343372 10.981244 4.878061 3.505861 28 C 13.238130 11.693916 11.181023 5.072012 2.591298 29 C 12.208239 10.805650 10.183153 4.219052 3.506928 30 C 10.880701 9.433941 8.844997 2.834875 4.828222 31 C 14.597765 13.098614 12.548839 6.472228 1.157370 32 H 2.149898 2.100049 3.132753 8.594062 16.202775 33 H 2.148289 3.227059 2.129404 7.348554 14.523316 34 H 5.899571 4.285146 4.496620 4.121586 11.230981 35 H 7.507499 7.015740 6.624475 5.558660 11.032012 36 H 6.055518 4.902497 4.049993 2.562198 9.697742 37 H 10.039310 8.015025 8.054950 3.345661 7.735855 38 H 11.858957 9.958297 9.806935 4.102718 5.627169 39 H 13.963600 12.180871 11.887932 5.843204 3.487308 40 H 12.528709 11.279724 10.551726 4.847800 3.489245 41 H 10.106082 8.806888 8.110781 2.455357 5.645451 42 H 3.933683 3.308722 2.067992 4.952590 12.117561 43 H 4.151369 2.776586 2.082958 5.066452 12.358436 11 12 13 14 15 11 C 0.000000 12 C 2.091951 0.000000 13 C 3.481671 2.539371 0.000000 14 C 4.072786 3.612090 1.516181 0.000000 15 C 4.731664 4.147791 2.692709 1.563598 0.000000 16 C 5.132427 5.062065 3.899571 2.590131 1.480732 17 C 5.867361 5.754449 4.988108 3.820770 2.452025 18 C 6.439362 5.894427 5.303393 4.366651 2.817565 19 C 5.903631 4.977637 4.498858 3.876105 2.431497 20 C 4.958999 3.928156 3.173276 2.670064 1.470787 21 C 5.506196 4.804728 2.594693 1.469085 1.578617 22 C 6.625624 6.179582 3.870174 2.618186 2.687922 23 C 8.501675 8.398404 6.064351 4.790505 4.901883 24 C 8.810563 8.385034 6.021560 4.834073 4.745053 25 C 10.213633 9.657533 7.296202 6.185312 5.979043 26 C 11.293959 10.883827 8.493289 7.339823 7.189856 27 C 12.587061 12.074139 9.690028 8.585267 8.363977 28 C 12.906592 12.178293 9.852063 8.844061 8.516028 29 C 11.981601 11.103424 8.848168 7.919856 7.528718 30 C 10.617381 9.800471 7.522695 6.552105 6.202442 31 C 14.303575 13.513824 11.207979 10.236519 9.872163 32 H 1.080547 3.136111 4.464334 4.894640 5.514000 33 H 3.149965 1.079868 2.880995 4.053285 4.429865 34 H 5.197452 5.479180 4.174287 2.767260 2.220001 35 H 7.501099 6.943925 6.341642 5.369191 3.808630 36 H 5.981132 4.910964 2.752485 2.177443 2.208714 37 H 9.265818 9.315578 7.002973 5.730076 5.880656 38 H 11.218080 11.004120 8.612650 7.405061 7.359109 39 H 13.434674 13.015171 10.614006 9.482841 9.297553 40 H 12.413080 11.377847 9.217039 8.392174 7.929617 41 H 9.946222 8.984935 6.792075 5.917237 5.504184 42 H 4.147806 2.668086 1.085338 2.173889 2.900692 43 H 3.891829 3.182044 1.092881 2.117779 3.553596 16 17 18 19 20 16 C 0.000000 17 C 1.343871 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764449 2.372541 1.346465 0.000000 20 C 2.437837 2.726191 2.348601 1.331108 0.000000 21 C 2.639954 3.738562 4.072424 3.649123 2.647958 22 C 3.121651 4.174665 4.698646 4.621215 3.882709 23 C 4.785886 5.661860 6.402743 6.682450 6.159489 24 C 4.870376 5.629557 6.069320 6.227998 5.781377 25 C 6.119105 6.705151 6.958137 7.136354 6.837864 26 C 7.171040 7.730929 8.093991 8.394888 8.130197 27 C 8.376969 8.835898 9.065963 9.362191 9.187382 28 C 8.673320 9.046328 9.053965 9.244894 9.142723 29 C 7.833589 8.193878 8.059851 8.124010 8.020977 30 C 6.530176 6.990792 6.953485 6.993830 6.790537 31 C 10.033916 10.335677 10.259905 10.452984 10.419239 32 H 5.683784 6.352756 7.051036 6.664439 5.818254 33 H 5.511574 6.107734 5.997119 4.905885 3.912319 34 H 1.081341 2.107610 3.395890 3.845541 3.427096 35 H 3.305634 2.185468 1.088433 2.159391 3.324203 36 H 3.479083 4.392197 4.390389 3.713366 2.720214 37 H 5.619636 6.444938 7.273354 7.654710 7.171773 38 H 7.207722 7.829484 8.374754 8.754496 8.438843 39 H 9.226452 9.678617 9.979538 10.341845 10.175617 40 H 8.336009 8.617633 8.306626 8.277430 8.240749 41 H 5.999263 6.448059 6.267575 6.160271 5.941832 42 H 4.300906 5.232530 5.251303 4.240180 2.941502 43 H 4.683020 5.874417 6.284307 5.528416 4.201686 21 22 23 24 25 21 C 0.000000 22 C 1.477197 0.000000 23 C 3.889912 2.424583 0.000000 24 C 3.615171 2.219691 1.365141 0.000000 25 C 4.863432 3.588122 2.539432 1.474587 0.000000 26 C 6.102447 4.727505 3.025047 2.507846 1.399269 27 C 7.282335 5.975595 4.407414 3.777101 2.419866 28 C 7.446207 6.306973 5.212708 4.269674 2.795213 29 C 6.476416 5.511643 4.953711 3.761970 2.419843 30 C 5.118050 4.127551 3.772729 2.484095 1.398466 31 C 8.821893 7.723099 6.623064 5.703590 4.229141 32 H 6.338151 7.345627 9.049337 9.481258 10.915257 33 H 5.013834 6.460647 8.788307 8.611616 9.788361 34 H 2.958798 3.085334 4.333479 4.716227 6.054422 35 H 4.906570 5.345645 6.812876 6.394689 7.102910 36 H 1.084777 2.124151 4.474039 3.904523 4.934678 37 H 4.931788 3.482918 1.079507 2.208308 2.944516 38 H 6.307104 4.853245 2.725621 2.737191 2.160208 39 H 8.228339 6.870165 5.066415 4.650826 3.402214 40 H 6.929781 6.143202 5.894754 4.629098 3.402295 41 H 4.454512 3.723686 4.037661 2.672575 2.142900 42 H 2.760823 4.149650 6.477946 6.206891 7.349137 43 H 3.054658 4.068433 6.032815 6.077553 7.346917 26 27 28 29 30 26 C 0.000000 27 C 1.383334 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782725 2.420225 1.397307 0.000000 30 C 2.408538 2.782947 2.406531 1.384318 0.000000 31 C 3.717304 2.452675 1.433928 2.453073 3.718396 32 H 11.929131 13.251440 13.649175 12.782033 11.407001 33 H 11.075517 12.195761 12.177446 11.026268 9.778701 34 H 6.964256 8.242122 8.708715 8.008277 6.686116 35 H 8.175668 9.034411 8.953723 7.990328 7.009873 36 H 6.265277 7.323425 7.298382 6.198918 4.910400 37 H 2.912963 4.248705 5.290371 5.314726 4.315639 38 H 1.083750 2.128810 3.382239 3.866401 3.397008 39 H 2.144797 1.083748 2.154533 3.401884 3.866690 40 H 3.866590 3.402005 2.153459 1.083871 2.145907 41 H 3.386284 3.865443 3.390984 2.144413 1.082550 42 H 8.628702 9.735771 9.742997 8.636368 7.371630 43 H 8.471282 9.674799 9.898209 8.962257 7.650755 31 32 33 34 35 31 C 0.000000 32 H 15.060617 0.000000 33 H 13.464380 4.165156 0.000000 34 H 10.100073 5.614521 6.077116 0.000000 35 H 10.074278 8.081782 6.991358 4.187406 0.000000 36 H 8.612308 6.909184 4.890044 3.967762 5.156842 37 H 6.629994 9.733848 9.760933 5.041223 7.628169 38 H 4.579607 11.774408 11.296287 6.841270 8.509026 39 H 2.672851 14.056258 13.177805 9.012050 9.924020 40 H 2.673564 13.262189 11.200185 8.629607 8.180896 41 H 4.594747 10.787908 8.888835 6.301333 6.372950 42 H 11.044908 5.197840 2.576475 4.786299 6.235073 43 H 11.252328 4.795347 3.548828 4.771511 7.305759 36 37 38 39 40 36 H 0.000000 37 H 5.544999 0.000000 38 H 6.629138 2.244680 0.000000 39 H 8.327239 4.695981 2.451711 0.000000 40 H 6.507680 6.336531 4.950245 4.296536 0.000000 41 H 4.091369 4.788382 4.289004 4.949191 2.476577 42 H 2.498831 7.480691 8.879280 10.712622 8.882867 43 H 3.189356 6.906042 8.535731 10.558990 9.376608 41 42 43 41 H 0.000000 42 H 6.533384 0.000000 43 H 6.995688 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194768 0.0637206 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8953542479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000260 -0.000193 0.000130 Rot= 1.000000 0.000004 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1323. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2463 2430. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1323. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1945 62. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595402 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000003058 -0.000001468 2 9 -0.000005137 -0.000001388 -0.000002186 3 9 -0.000006287 -0.000000535 0.000003198 4 8 -0.000002085 -0.000000859 0.000007958 5 1 -0.000000225 0.000000498 -0.000003901 6 7 0.000000634 -0.000003147 -0.000004713 7 7 0.000000661 0.000000259 0.000001495 8 7 -0.000002579 -0.000004084 -0.000008093 9 7 -0.000002256 -0.000001476 -0.000001477 10 7 0.000006189 -0.000012042 -0.000024420 11 6 0.000000540 0.000004113 0.000001392 12 6 0.000002243 -0.000002206 0.000011102 13 6 -0.000002278 -0.000003114 0.000005270 14 6 0.000006974 0.000002102 -0.000006464 15 6 -0.000004722 -0.000003185 0.000009627 16 6 -0.000000905 -0.000000699 -0.000000972 17 6 0.000009546 0.000008838 0.000001929 18 6 -0.000000903 -0.000000389 -0.000001470 19 6 -0.000002683 -0.000006631 0.000001136 20 6 0.000014337 0.000010875 -0.000005641 21 6 -0.000002845 -0.000002125 -0.000001766 22 6 -0.000000765 -0.000000868 -0.000000380 23 6 -0.000000887 0.000001259 0.000002743 24 6 -0.000000649 0.000000135 -0.000001221 25 6 -0.000000440 0.000001229 0.000000495 26 6 -0.000001120 0.000001521 0.000000149 27 6 0.000000564 0.000001170 -0.000003093 28 6 -0.000001149 -0.000002168 -0.000000250 29 6 -0.000000943 -0.000001937 0.000000832 30 6 -0.000000165 -0.000002530 -0.000001041 31 6 -0.000006845 0.000014040 0.000025496 32 1 0.000000419 0.000000665 -0.000000937 33 1 0.000001199 -0.000000156 -0.000001898 34 1 -0.000000550 0.000000813 -0.000000045 35 1 0.000002975 0.000003465 0.000000739 36 1 0.000002302 -0.000000379 -0.000000863 37 1 -0.000001749 -0.000001308 -0.000001138 38 1 -0.000001915 -0.000000932 -0.000001092 39 1 -0.000001826 -0.000000255 -0.000000042 40 1 0.000000510 0.000000138 0.000000442 41 1 0.000000440 0.000000313 0.000000121 42 1 0.000000252 -0.000001052 -0.000000160 43 1 0.000002139 -0.000001023 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025496 RMS 0.000004910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027820 RMS 0.000002462 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 DE= -6.28D-09 DEPred=-4.48D-09 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.47D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00081 0.00220 0.00375 0.01044 0.01063 Eigenvalues --- 0.01299 0.01458 0.01533 0.01756 0.01804 Eigenvalues --- 0.01862 0.01887 0.01963 0.02085 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02340 0.02398 Eigenvalues --- 0.02439 0.02489 0.02534 0.02538 0.02623 Eigenvalues --- 0.03017 0.03597 0.04687 0.04923 0.05228 Eigenvalues --- 0.05514 0.05716 0.05851 0.06635 0.07170 Eigenvalues --- 0.08481 0.08949 0.09226 0.10831 0.12607 Eigenvalues --- 0.13056 0.15231 0.15845 0.15981 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16030 0.16172 Eigenvalues --- 0.16793 0.17532 0.17981 0.20410 0.21230 Eigenvalues --- 0.22037 0.22741 0.22861 0.23148 0.23648 Eigenvalues --- 0.23981 0.24090 0.24394 0.24677 0.24997 Eigenvalues --- 0.25099 0.25615 0.25910 0.26139 0.28644 Eigenvalues --- 0.29101 0.30172 0.31031 0.32084 0.32800 Eigenvalues --- 0.33284 0.33475 0.34397 0.34999 0.35139 Eigenvalues --- 0.35276 0.35329 0.35361 0.35424 0.35475 Eigenvalues --- 0.35506 0.35614 0.35762 0.35823 0.35962 Eigenvalues --- 0.35975 0.36362 0.36699 0.40431 0.42206 Eigenvalues --- 0.42754 0.43796 0.45628 0.46045 0.46515 Eigenvalues --- 0.46897 0.47759 0.48251 0.49569 0.49761 Eigenvalues --- 0.50357 0.51499 0.51677 0.52558 0.54462 Eigenvalues --- 0.55391 0.56395 0.58605 0.60064 0.64282 Eigenvalues --- 0.66123 0.67690 1.41571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.51545472D-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: 1.72116 -0.72116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013514 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 3.29578 -0.00000 0.00000 -0.00001 -0.00000 3.29578 R2 3.24151 0.00000 -0.00000 0.00000 -0.00000 3.24151 R3 2.53959 0.00001 0.00001 0.00001 0.00002 2.53960 R4 2.55872 -0.00001 -0.00001 -0.00001 -0.00002 2.55870 R5 1.85465 0.00000 -0.00001 0.00001 -0.00001 1.85465 R6 2.60729 -0.00000 0.00002 -0.00001 0.00001 2.60730 R7 2.55762 -0.00000 0.00001 -0.00001 0.00000 2.55763 R8 2.49559 0.00000 0.00001 -0.00000 0.00001 2.49560 R9 2.56066 -0.00000 -0.00001 -0.00000 -0.00001 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53247 -0.00000 -0.00001 0.00000 -0.00001 2.53245 R12 2.74674 0.00000 0.00000 0.00001 0.00001 2.74674 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00001 0.00000 -0.00000 2.60315 R15 2.18711 -0.00003 -0.00001 -0.00001 -0.00002 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86517 -0.00000 -0.00001 -0.00000 -0.00002 2.86515 R19 2.05099 -0.00000 0.00000 -0.00000 0.00000 2.05099 R20 2.06524 0.00000 0.00000 0.00000 0.00001 2.06525 R21 2.95477 0.00000 -0.00003 0.00002 -0.00001 2.95476 R22 2.77617 -0.00000 0.00000 0.00000 0.00001 2.77617 R23 2.79818 0.00000 0.00001 -0.00000 0.00000 2.79818 R24 2.77939 0.00001 0.00002 0.00001 0.00003 2.77941 R25 2.98315 -0.00000 0.00000 -0.00001 -0.00001 2.98314 R26 2.53955 0.00000 -0.00001 0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00001 -0.00001 -0.00000 2.73690 R29 2.54445 -0.00000 -0.00001 0.00000 -0.00001 2.54444 R30 2.05684 0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51543 -0.00000 -0.00001 0.00000 -0.00000 2.51543 R32 2.79150 -0.00000 -0.00000 0.00000 -0.00000 2.79150 R33 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64424 -0.00000 -0.00000 0.00000 -0.00000 2.64423 R38 2.64272 -0.00000 -0.00001 -0.00000 -0.00001 2.64271 R39 2.61412 -0.00000 0.00001 -0.00000 0.00001 2.61413 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00001 0.00000 -0.00001 2.64247 R42 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R43 2.64053 -0.00000 0.00000 -0.00000 -0.00000 2.64053 R44 2.70973 0.00000 -0.00000 0.00000 0.00000 2.70973 R45 2.61598 0.00000 0.00001 -0.00000 0.00001 2.61599 R46 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04573 A1 1.55317 0.00000 -0.00001 0.00001 -0.00000 1.55317 A2 1.87009 -0.00000 -0.00000 -0.00002 -0.00002 1.87007 A3 1.79663 -0.00000 -0.00001 -0.00001 -0.00001 1.79662 A4 1.79576 -0.00000 0.00000 -0.00001 -0.00001 1.79575 A5 1.90733 0.00000 0.00001 0.00000 0.00001 1.90734 A6 2.09481 0.00000 0.00001 0.00001 0.00002 2.09483 A7 2.28093 -0.00001 -0.00002 -0.00001 -0.00003 2.28090 A8 1.95527 0.00000 -0.00000 0.00001 0.00000 1.95527 A9 1.99847 0.00000 -0.00000 0.00001 0.00001 1.99848 A10 2.15890 -0.00000 -0.00001 -0.00001 -0.00002 2.15888 A11 2.12581 0.00000 0.00001 -0.00000 0.00001 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.21155 -0.00000 -0.00000 -0.00001 -0.00001 2.21153 A14 2.14509 0.00000 -0.00000 0.00001 0.00001 2.14510 A15 1.93196 0.00000 -0.00000 0.00001 0.00001 1.93196 A16 1.88861 -0.00000 -0.00000 -0.00001 -0.00001 1.88860 A17 1.90151 -0.00000 -0.00000 0.00000 0.00000 1.90151 A18 1.96007 -0.00000 -0.00001 -0.00000 -0.00001 1.96005 A19 1.87473 -0.00000 0.00002 0.00000 0.00002 1.87475 A20 1.90624 0.00000 0.00000 -0.00000 -0.00000 1.90624 A21 1.97056 -0.00000 -0.00000 -0.00000 -0.00001 1.97056 A22 2.00790 -0.00000 0.00001 -0.00002 -0.00000 2.00790 A23 2.00503 -0.00000 -0.00001 0.00000 -0.00001 2.00502 A24 2.12793 0.00000 0.00000 0.00002 0.00002 2.12795 A25 2.10689 0.00000 0.00000 0.00000 0.00001 2.10689 A26 2.03457 -0.00000 0.00002 -0.00002 0.00000 2.03458 A27 2.15095 0.00000 -0.00000 -0.00001 -0.00001 2.15094 A28 1.94380 -0.00000 -0.00001 0.00001 -0.00000 1.94380 A29 2.08141 -0.00000 0.00000 0.00000 0.00001 2.08142 A30 2.10303 0.00000 -0.00001 0.00002 0.00001 2.10303 A31 2.10136 0.00000 0.00001 -0.00000 0.00001 2.10137 A32 2.08195 0.00000 -0.00000 0.00000 -0.00000 2.08195 A33 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A34 2.10873 -0.00000 -0.00001 -0.00001 -0.00001 2.10872 A35 2.07285 0.00000 0.00001 0.00000 0.00001 2.07286 A36 2.08528 0.00000 -0.00001 0.00001 -0.00000 2.08527 A37 2.02705 -0.00000 -0.00002 0.00000 -0.00002 2.02704 A38 2.06447 0.00000 0.00002 0.00001 0.00003 2.06450 A39 2.17506 -0.00000 -0.00001 -0.00001 -0.00002 2.17505 A40 2.13972 0.00001 0.00002 0.00000 0.00003 2.13975 A41 2.05601 0.00000 0.00001 0.00000 0.00001 2.05602 A42 2.11812 0.00000 0.00001 -0.00000 0.00001 2.11813 A43 2.10011 -0.00001 -0.00002 -0.00000 -0.00002 2.10008 A44 2.18874 -0.00000 0.00000 0.00000 0.00001 2.18875 A45 2.02776 -0.00000 0.00000 -0.00001 -0.00001 2.02775 A46 2.14948 -0.00000 -0.00000 -0.00001 -0.00001 2.14947 A47 1.93178 0.00000 -0.00001 -0.00000 -0.00001 1.93176 A48 1.93887 0.00000 0.00001 0.00001 0.00001 1.93888 A49 1.98901 -0.00000 0.00001 -0.00001 -0.00000 1.98901 A50 2.19535 -0.00000 0.00000 0.00000 0.00000 2.19535 A51 2.09857 0.00000 -0.00001 0.00001 -0.00000 2.09857 A52 1.93417 -0.00000 0.00001 -0.00001 0.00000 1.93418 A53 2.10064 -0.00000 -0.00002 0.00000 -0.00001 2.10063 A54 2.24836 0.00000 0.00000 0.00001 0.00001 2.24837 A55 1.99310 -0.00000 -0.00001 0.00000 -0.00000 1.99309 A56 2.07732 0.00000 -0.00000 0.00000 -0.00000 2.07732 A57 2.21277 -0.00000 0.00001 -0.00000 0.00001 2.21277 A58 2.12079 -0.00000 0.00000 -0.00000 0.00000 2.12079 A59 2.08837 0.00000 -0.00000 0.00000 0.00000 2.08837 A60 2.07403 -0.00000 -0.00000 0.00000 -0.00000 2.07402 A61 2.10893 -0.00000 0.00000 -0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 0.00000 2.10110 A63 2.07316 0.00000 -0.00000 0.00000 -0.00000 2.07315 A64 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 A65 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09315 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A68 2.09411 0.00000 0.00000 0.00000 0.00001 2.09412 A69 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00001 -0.00000 0.00000 2.10868 A74 2.07562 0.00000 -0.00000 0.00000 0.00000 2.07562 A75 2.09890 -0.00000 -0.00000 -0.00000 -0.00001 2.09889 A76 3.14130 -0.00000 -0.00001 -0.00002 -0.00003 3.14127 A77 3.14195 0.00000 0.00001 -0.00000 0.00000 3.14195 D1 0.01007 -0.00000 0.00002 -0.00003 -0.00002 0.01005 D2 3.12705 -0.00000 0.00002 -0.00003 -0.00001 3.12704 D3 -0.00880 0.00000 -0.00002 0.00003 0.00001 -0.00879 D4 3.13848 0.00000 0.00000 0.00001 0.00001 3.13850 D5 -0.81097 -0.00000 -0.00011 -0.00004 -0.00015 -0.81112 D6 1.74074 0.00000 -0.00010 -0.00003 -0.00013 1.74061 D7 2.96208 -0.00000 -0.00009 -0.00005 -0.00014 2.96194 D8 -0.00839 -0.00000 0.00001 -0.00001 -0.00000 -0.00839 D9 3.13378 0.00000 0.00001 -0.00000 0.00000 3.13378 D10 0.00812 0.00000 -0.00002 0.00002 -0.00000 0.00812 D11 -3.12963 0.00000 0.00002 0.00000 0.00002 -3.12961 D12 0.00030 -0.00000 -0.00002 0.00001 -0.00001 0.00029 D13 3.12693 -0.00000 0.00006 0.00001 0.00007 3.12700 D14 0.00512 0.00000 0.00001 -0.00000 0.00001 0.00513 D15 -3.13703 0.00000 0.00001 -0.00001 0.00000 -3.13703 D16 -0.00560 0.00000 0.00003 -0.00002 0.00001 -0.00559 D17 3.13232 -0.00000 -0.00001 -0.00000 -0.00001 3.13231 D18 -3.13011 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0.00000 0.00003 -0.92811 D37 2.84917 -0.00000 0.00001 0.00001 0.00002 2.84919 D38 1.54098 -0.00000 -0.00000 0.00002 0.00001 1.54099 D39 -0.04132 -0.00000 -0.00001 -0.00001 -0.00002 -0.04133 D40 -2.56477 -0.00000 -0.00003 0.00003 0.00001 -2.56477 D41 2.45214 0.00000 0.00000 -0.00001 -0.00001 2.45214 D42 -0.07131 0.00000 -0.00001 0.00003 0.00002 -0.07130 D43 0.09878 0.00000 -0.00003 0.00002 -0.00001 0.09876 D44 2.66947 0.00000 -0.00000 0.00002 0.00001 2.66948 D45 -2.35803 0.00000 -0.00000 0.00001 0.00000 -2.35803 D46 0.21266 0.00000 0.00002 0.00001 0.00003 0.21269 D47 -2.86464 -0.00000 -0.00005 0.00006 0.00001 -2.86464 D48 0.29105 -0.00000 -0.00007 0.00007 -0.00000 0.29105 D49 -0.27047 -0.00000 -0.00004 0.00002 -0.00002 -0.27049 D50 2.88522 -0.00000 -0.00005 0.00003 -0.00002 2.88520 D51 2.30466 0.00000 -0.00007 0.00007 -0.00000 2.30466 D52 -0.82283 0.00000 -0.00009 0.00008 -0.00001 -0.82284 D53 0.05476 -0.00000 0.00007 -0.00008 -0.00001 0.05475 D54 3.05497 -0.00000 0.00005 -0.00008 -0.00002 3.05494 D55 -2.49657 -0.00000 0.00004 -0.00003 0.00001 -2.49657 D56 0.50363 -0.00000 0.00003 -0.00003 -0.00000 0.50362 D57 1.21945 0.00000 0.00007 -0.00008 -0.00001 1.21944 D58 -2.06354 -0.00000 0.00005 -0.00007 -0.00002 -2.06356 D59 -0.20724 -0.00000 0.00003 -0.00004 -0.00001 -0.20724 D60 -2.56192 -0.00000 0.00003 -0.00004 -0.00000 -2.56192 D61 2.31566 -0.00000 -0.00000 0.00001 0.00001 2.31567 D62 -0.03902 -0.00000 -0.00000 0.00001 0.00001 -0.03901 D63 3.13488 -0.00000 0.00001 -0.00001 -0.00000 3.13487 D64 -0.20229 -0.00000 0.00000 -0.00001 -0.00000 -0.20229 D65 -0.02096 -0.00000 0.00002 -0.00001 0.00001 -0.02096 D66 2.92506 -0.00000 0.00002 -0.00001 0.00001 2.92506 D67 -2.84124 -0.00000 0.00003 -0.00001 0.00002 -2.84122 D68 0.48599 0.00000 0.00006 -0.00001 0.00005 0.48604 D69 0.49190 0.00000 0.00004 -0.00001 0.00003 0.49192 D70 -2.46406 0.00000 0.00007 -0.00001 0.00005 -2.46400 D71 -0.26411 0.00000 -0.00005 0.00001 -0.00004 -0.26415 D72 2.67867 0.00000 -0.00008 0.00001 -0.00007 2.67860 D73 2.75124 -0.00000 0.00000 0.00002 0.00002 2.75126 D74 -0.24385 0.00000 0.00002 0.00002 0.00003 -0.24382 D75 -0.10435 0.00000 0.00005 0.00007 0.00012 -0.10422 D76 3.01122 0.00000 0.00005 0.00007 0.00013 3.01135 D77 1.23185 0.00000 0.00003 0.00008 0.00012 1.23197 D78 -1.93577 0.00000 0.00004 0.00009 0.00012 -1.93564 D79 -2.69938 0.00000 0.00003 0.00008 0.00011 -2.69927 D80 0.41619 0.00000 0.00003 0.00008 0.00011 0.41630 D81 0.00626 -0.00000 0.00001 -0.00002 -0.00001 0.00625 D82 -3.13553 -0.00000 0.00001 -0.00001 -0.00001 -3.13553 D83 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14153 D84 -0.00023 0.00000 -0.00001 0.00000 -0.00001 -0.00024 D85 -3.12803 -0.00000 -0.00011 -0.00001 -0.00012 -3.12815 D86 0.01360 -0.00000 -0.00011 -0.00000 -0.00011 0.01349 D87 0.01375 -0.00000 -0.00011 -0.00001 -0.00012 0.01363 D88 -3.12780 -0.00000 -0.00011 -0.00001 -0.00012 -3.12792 D89 -3.14094 -0.00000 -0.00001 0.00000 -0.00000 -3.14095 D90 0.00160 -0.00000 -0.00001 0.00000 -0.00001 0.00159 D91 0.00061 -0.00000 -0.00001 -0.00000 -0.00001 0.00060 D92 -3.14003 -0.00000 -0.00001 -0.00000 -0.00001 -3.14004 D93 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D94 -0.00007 0.00000 0.00001 -0.00000 0.00000 -0.00006 D95 -0.00025 0.00000 0.00000 0.00000 0.00001 -0.00024 D96 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 D97 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D98 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D99 3.14011 0.00000 0.00001 0.00000 0.00001 3.14012 D100 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00093 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D104 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D105 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D106 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 0.00000 -0.00050 D109 -0.00018 -0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000550 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-2.454314D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709039 5.285989 7.305951 2 9 0 -1.131966 7.888869 3.767322 3 9 0 3.824210 9.716054 3.925708 4 8 0 3.137155 5.681911 4.877117 5 1 0 3.382505 5.430019 3.960836 6 7 0 5.340612 7.387232 0.975045 7 7 0 4.515362 5.989716 2.530396 8 7 0 5.004590 7.109585 3.115781 9 7 0 2.011218 7.549421 8.469807 10 7 0 -0.426574 9.364322 15.448329 11 6 0 4.737099 6.207006 1.248240 12 6 0 5.486657 7.928434 2.170787 13 6 0 4.929773 7.268061 4.558692 14 6 0 3.523729 6.994298 5.055553 15 6 0 2.376770 8.047381 4.912983 16 6 0 1.038669 7.524853 4.553787 17 6 0 0.082930 8.355129 4.103025 18 6 0 0.276008 9.786812 4.205974 19 6 0 1.552003 10.216245 4.186389 20 6 0 2.586398 9.399786 4.374177 21 6 0 3.027423 7.622800 6.287172 22 6 0 2.277659 6.933936 7.357420 23 6 0 1.070440 5.489023 8.884981 24 6 0 1.323959 6.746132 9.352971 25 6 0 0.940328 7.292925 10.667601 26 6 0 0.255560 6.518182 11.610371 27 6 0 -0.098177 7.045717 12.839273 28 6 0 0.231166 8.369199 13.147918 29 6 0 0.915317 9.153037 12.215180 30 6 0 1.264037 8.615076 10.988258 31 6 0 -0.132880 8.920101 14.420762 32 1 0 4.453597 5.489429 0.491739 33 1 0 5.922813 8.890519 2.395015 34 1 0 0.834120 6.469463 4.670461 35 1 0 -0.580695 10.405360 4.467015 36 1 0 3.631469 8.428648 6.690264 37 1 0 0.554970 4.676137 9.373698 38 1 0 -0.006598 5.490227 11.388787 39 1 0 -0.628450 6.437650 13.562858 40 1 0 1.170341 10.178867 12.454787 41 1 0 1.793818 9.215790 10.259978 42 1 0 5.267067 8.269113 4.807869 43 1 0 5.591527 6.537540 5.030725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231461 0.000000 3 F 5.960325 5.284635 0.000000 4 O 2.845260 4.932312 4.201373 0.000000 5 H 3.743131 5.144301 4.308879 0.981436 0.000000 6 N 7.594992 7.067015 4.053307 4.794737 4.071831 7 N 5.583602 6.085152 4.038587 2.738850 1.908608 8 N 5.634154 6.220057 2.973711 2.937324 2.483188 9 N 2.563006 5.666410 5.350708 4.202708 5.167506 10 N 9.353714 11.794934 12.286728 11.747802 12.725971 11 C 6.834712 6.604571 4.507285 4.000537 3.129986 12 C 6.900929 6.808572 3.006504 4.229805 3.724756 13 C 4.674310 6.144620 2.759639 2.414695 2.475858 14 C 3.357933 4.912768 2.962228 1.379725 1.914502 15 C 3.714492 3.694441 2.419559 2.484939 2.961195 16 C 3.610584 2.337240 3.599317 2.811516 3.198982 17 C 4.724679 1.343900 3.985064 4.132022 4.411766 18 C 5.649854 2.403538 3.559957 5.048446 5.356497 19 C 5.836416 3.577147 2.341168 4.852834 5.129285 20 C 5.127221 4.059233 1.354004 3.791949 4.069851 21 C 2.869972 4.870416 3.254703 2.401530 3.216553 22 C 1.744050 5.042444 4.680668 2.908299 3.875466 23 C 1.715333 6.066324 7.074279 4.513479 5.440251 24 C 2.543737 6.207810 6.672847 4.945050 5.919873 25 C 3.989913 7.229343 7.722788 6.399306 7.376676 26 C 4.707328 8.081920 9.056252 7.371544 8.335303 27 C 6.081145 9.169510 10.097894 8.701911 9.672242 28 C 6.768964 9.491282 9.988650 9.169102 10.147522 29 C 6.299571 8.783838 8.803068 8.416202 9.385206 30 C 4.983998 7.642652 7.592513 7.032643 8.001072 31 C 8.198779 10.749763 11.244477 10.595290 11.573619 32 H 7.348978 6.905452 5.482028 4.582752 3.631171 33 H 7.407147 7.256475 2.725557 4.920964 4.569466 34 H 3.018592 2.587637 4.476120 2.442727 2.842231 35 H 6.285730 2.669494 4.491252 6.025078 6.381002 36 H 3.735119 5.614736 3.055705 3.328125 4.062454 37 H 2.445275 6.678237 8.109827 5.281903 6.153241 38 H 4.433359 8.068871 9.393096 7.233379 8.164809 39 H 6.777836 9.915246 11.110751 9.497000 10.454755 40 H 7.123270 9.274523 8.944407 9.028403 9.979602 41 H 4.916992 7.243999 6.670512 6.577846 7.518988 42 H 5.272476 6.494224 2.225687 3.351856 3.511338 43 H 4.670840 6.973352 3.800977 2.603774 2.692777 6 7 8 9 10 6 N 0.000000 7 N 2.247933 0.000000 8 N 2.184662 1.355038 0.000000 9 N 8.202599 6.631744 6.149742 0.000000 10 N 15.704944 14.236703 13.662837 7.611600 0.000000 11 C 1.353438 1.319206 2.091390 7.834765 15.436149 12 C 1.320616 2.198035 1.340117 7.204164 14.605520 13 C 3.609087 2.433082 1.453514 4.888145 12.315396 14 C 4.483972 2.892912 2.443145 3.775313 11.368012 15 C 4.972676 3.805823 3.318861 3.610068 10.981192 16 C 5.597592 4.305595 4.238967 4.035055 11.145476 17 C 6.193892 5.264484 5.171921 4.841100 11.401491 18 C 6.468933 5.932758 5.542161 5.118315 11.272208 19 C 5.715732 5.421010 4.766329 5.066606 11.466117 20 C 4.815616 4.330013 3.560370 4.530880 11.476764 21 C 5.798709 4.358244 3.772307 2.408725 9.944335 22 C 7.093791 5.403613 5.045643 1.298929 8.870313 23 C 9.187200 7.245615 7.168502 2.302753 7.767659 24 C 9.313117 7.569991 7.251323 1.377526 6.860953 25 C 10.645047 8.982947 8.577985 2.458229 5.386508 26 C 11.820455 10.043463 9.749929 3.742850 4.826566 27 C 13.055916 11.343404 10.981284 4.878062 3.505845 28 C 13.238184 11.693932 11.181054 5.072015 2.591290 29 C 12.208273 10.805646 10.183168 4.219052 3.506931 30 C 10.880739 9.433931 8.845006 2.834871 4.828227 31 C 14.597811 13.098631 12.548871 6.472231 1.157360 32 H 2.149891 2.100053 3.132746 8.594089 16.202792 33 H 2.148289 3.227058 2.129404 7.348620 14.523368 34 H 5.899734 4.285041 4.496622 4.121517 11.230850 35 H 7.507651 7.015569 6.624453 5.558483 11.031626 36 H 6.055530 4.902465 4.049977 2.562231 9.697779 37 H 10.039411 8.015047 8.054956 3.345660 7.735868 38 H 11.859060 9.958349 9.806985 4.102719 5.627155 39 H 13.963682 12.180914 11.887979 5.843205 3.487286 40 H 12.528722 11.279703 10.551730 4.847796 3.489257 41 H 10.106104 8.806861 8.110777 2.455353 5.645458 42 H 3.933658 3.308716 2.067985 4.952605 12.117608 43 H 4.151322 2.776669 2.082965 5.066538 12.358588 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481674 2.539350 0.000000 14 C 4.072803 3.612142 1.516172 0.000000 15 C 4.731647 4.147913 2.692710 1.563594 0.000000 16 C 5.132421 5.062229 3.899571 2.590131 1.480733 17 C 5.867326 5.754640 4.988110 3.820768 2.452028 18 C 6.439296 5.894609 5.303400 4.366647 2.817567 19 C 5.903520 4.977774 4.498858 3.876092 2.431491 20 C 4.958915 3.928270 3.173280 2.670063 1.470801 21 C 5.506206 4.804775 2.594691 1.469088 1.578611 22 C 6.625659 6.179632 3.870172 2.618192 2.687909 23 C 8.501747 8.398458 6.064339 4.790511 4.901883 24 C 8.810610 8.385086 6.021580 4.834085 4.745014 25 C 10.213670 9.657579 7.296237 6.185323 5.978979 26 C 11.294016 10.883884 8.493337 7.339841 7.189783 27 C 12.587111 12.074193 9.690085 8.585286 8.363896 28 C 12.906620 12.178335 9.852118 8.844077 8.515945 29 C 11.981607 11.103452 8.848210 7.919863 7.528639 30 C 10.617387 9.800499 7.522725 6.552108 6.202372 31 C 14.303598 13.513863 11.208038 10.236535 9.872074 32 H 1.080548 3.136105 4.464345 4.894659 5.513958 33 H 3.149961 1.079870 2.880971 4.053359 4.430064 34 H 5.197473 5.479331 4.174282 2.767263 2.220003 35 H 7.501041 6.944104 6.341633 5.369173 3.808615 36 H 5.981115 4.910968 2.752482 2.177440 2.208701 37 H 9.265896 9.315626 7.002947 5.730077 5.880665 38 H 11.218161 11.004191 8.612704 7.405086 7.359043 39 H 13.434736 13.015231 10.614068 9.482863 9.297468 40 H 12.413064 11.377860 9.217074 8.392174 7.929534 41 H 9.946211 8.984952 6.792093 5.917234 5.504122 42 H 4.147784 2.668049 1.085339 2.173874 2.900695 43 H 3.891850 3.181954 1.092884 2.117790 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412278 1.448307 0.000000 19 C 2.764431 2.372525 1.346462 0.000000 20 C 2.437847 2.726204 2.348613 1.331106 0.000000 21 C 2.639954 3.738562 4.072421 3.649124 2.647968 22 C 3.121640 4.174652 4.698630 4.621208 3.882715 23 C 4.785902 5.661877 6.402751 6.682462 6.159509 24 C 4.870315 5.629473 6.069228 6.227942 5.781352 25 C 6.119002 6.705003 6.957975 7.136249 6.837807 26 C 7.170915 7.730746 8.093791 8.394757 8.130127 27 C 8.376829 8.835688 9.065730 9.362037 9.187297 28 C 8.673181 9.046119 9.053728 9.244738 9.142634 29 C 7.833463 8.193693 8.059639 8.123871 8.020894 30 C 6.530068 6.990638 6.953312 6.993718 6.790470 31 C 10.033765 10.335447 10.259643 10.452809 10.419138 32 H 5.683742 6.352665 7.050907 6.664268 5.818131 33 H 5.511823 6.108041 5.997442 4.906174 3.912556 34 H 1.081343 2.107607 3.395886 3.845524 3.427107 35 H 3.305630 2.185482 1.088432 2.159379 3.324196 36 H 3.479079 4.392191 4.390379 3.713364 2.720210 37 H 5.619670 6.444983 7.273389 7.654740 7.171804 38 H 7.207601 7.829305 8.374564 8.754372 8.438782 39 H 9.226302 9.678390 9.979289 10.341679 10.175528 40 H 8.335882 8.617449 8.306411 8.277287 8.240659 41 H 5.999178 6.447942 6.267438 6.160184 5.941775 42 H 4.300910 5.232541 5.251320 4.240196 2.941513 43 H 4.683030 5.874428 6.284324 5.528429 4.201703 21 22 23 24 25 21 C 0.000000 22 C 1.477197 0.000000 23 C 3.889910 2.424581 0.000000 24 C 3.615172 2.219693 1.365140 0.000000 25 C 4.863429 3.588123 2.539434 1.474587 0.000000 26 C 6.102447 4.727508 3.025054 2.507846 1.399267 27 C 7.282337 5.975600 4.407424 3.777104 2.419868 28 C 7.446207 6.306978 5.212718 4.269679 2.795219 29 C 6.476411 5.511644 4.953715 3.761971 2.419844 30 C 5.118042 4.127547 3.772726 2.484091 1.398460 31 C 8.821893 7.723105 6.623077 5.703597 4.229148 32 H 6.338161 7.345671 9.049435 9.481317 10.915303 33 H 5.013908 6.460714 8.788364 8.611679 9.788419 34 H 2.958803 3.085334 4.333507 4.716184 6.054342 35 H 4.906539 5.345597 6.812858 6.394547 7.102677 36 H 1.084779 2.124162 4.474041 3.904545 4.934705 37 H 4.931784 3.482914 1.079508 2.208314 2.944532 38 H 6.307110 4.853251 2.725630 2.737193 2.160208 39 H 8.228341 6.870169 5.066424 4.650829 3.402216 40 H 6.929770 6.143198 5.894755 4.629097 3.402294 41 H 4.454502 3.723681 4.037659 2.672572 2.142898 42 H 2.760808 4.149634 6.477917 6.206893 7.349154 43 H 3.054681 4.068459 6.032818 6.077619 7.347015 26 27 28 29 30 26 C 0.000000 27 C 1.383337 0.000000 28 C 2.406431 1.398332 0.000000 29 C 2.782721 2.420219 1.397306 0.000000 30 C 2.408530 2.782943 2.406535 1.384322 0.000000 31 C 3.717310 2.452678 1.433930 2.453073 3.718400 32 H 11.929201 13.251501 13.649208 12.782039 11.407010 33 H 11.075582 12.195824 12.177501 11.026313 9.778746 34 H 6.964155 8.242010 8.708606 8.008180 6.686033 35 H 8.175390 9.034086 8.953387 7.990020 7.009619 36 H 6.265309 7.323460 7.298417 6.198945 4.910422 37 H 2.912986 4.248732 5.290397 5.314745 4.315649 38 H 1.083752 2.128813 3.382241 3.866398 3.397001 39 H 2.144799 1.083749 2.154530 3.401879 3.866686 40 H 3.866585 3.401999 2.153457 1.083871 2.145910 41 H 3.386280 3.865440 3.390987 2.144416 1.082551 42 H 8.628731 9.735809 9.743034 8.636394 7.371644 43 H 8.471402 9.674936 9.898346 8.962374 7.650851 31 32 33 34 35 31 C 0.000000 32 H 15.060643 0.000000 33 H 13.464430 4.165149 0.000000 34 H 10.099955 5.614517 6.077332 0.000000 35 H 10.073907 8.081664 6.991676 4.187407 0.000000 36 H 8.612343 6.909169 4.890066 3.967766 5.156796 37 H 6.630025 9.733958 9.760982 5.041268 7.628189 38 H 4.579613 11.774507 11.296364 6.841171 8.508763 39 H 2.672855 14.056332 13.177872 9.011928 9.923677 40 H 2.673562 13.262169 11.200217 8.629511 8.180582 41 H 4.594749 10.787896 8.888872 6.301272 6.372739 42 H 11.044950 5.197823 2.576434 4.786297 6.235066 43 H 11.252476 4.795396 3.548694 4.771514 7.305759 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629176 2.244702 0.000000 39 H 8.327276 4.696006 2.451712 0.000000 40 H 6.507700 6.336548 4.950241 4.296531 0.000000 41 H 4.091383 4.788391 4.289001 4.949188 2.476576 42 H 2.498808 7.480650 8.879315 10.712665 8.882887 43 H 3.189386 6.906022 8.535855 10.559137 9.376719 41 42 43 41 H 0.000000 42 H 6.533387 0.000000 43 H 6.995763 1.775749 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194803 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8958841298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000248 -0.000164 0.000112 Rot= 1.000000 0.000003 -0.000000 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2026 713. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 0.000003454 -0.000001769 2 9 0.000000007 0.000002457 -0.000000713 3 9 -0.000000259 -0.000000600 0.000001094 4 8 -0.000002191 0.000001630 0.000007228 5 1 0.000000661 -0.000001462 -0.000005076 6 7 -0.000001886 -0.000003663 0.000003841 7 7 -0.000000393 -0.000001257 0.000000886 8 7 -0.000000728 -0.000002103 0.000000103 9 7 0.000000032 -0.000000480 -0.000001499 10 7 0.000000804 -0.000002107 -0.000004510 11 6 0.000002213 0.000003539 -0.000004616 12 6 0.000003027 0.000000934 0.000000214 13 6 0.000001034 -0.000000700 0.000002449 14 6 0.000002324 -0.000003162 -0.000002782 15 6 -0.000000994 0.000002070 0.000006689 16 6 0.000000747 -0.000002600 -0.000000828 17 6 0.000002202 0.000004008 0.000000410 18 6 -0.000000139 0.000002075 -0.000001731 19 6 -0.000000708 -0.000005415 0.000002845 20 6 0.000005774 0.000005046 -0.000002912 21 6 -0.000002083 0.000000338 -0.000003324 22 6 -0.000001741 -0.000000136 0.000000576 23 6 -0.000002426 -0.000001780 0.000002740 24 6 -0.000000788 -0.000000350 -0.000001971 25 6 -0.000001434 -0.000001376 -0.000000140 26 6 -0.000002564 0.000000125 0.000003089 27 6 0.000000042 -0.000002472 -0.000004823 28 6 0.000000140 0.000001372 -0.000000902 29 6 0.000000022 -0.000003249 -0.000002214 30 6 0.000000813 0.000004350 0.000001817 31 6 -0.000001845 0.000002183 0.000005436 32 1 -0.000000124 0.000000035 0.000000258 33 1 0.000001426 -0.000001171 -0.000000741 34 1 -0.000000294 0.000001616 0.000000449 35 1 0.000001485 0.000002122 0.000000022 36 1 0.000001554 -0.000001767 0.000000095 37 1 -0.000001618 0.000000107 -0.000000526 38 1 -0.000001670 -0.000000027 -0.000000865 39 1 -0.000001817 -0.000000337 -0.000000248 40 1 0.000000697 0.000000566 0.000000304 41 1 -0.000000025 -0.000000486 0.000000845 42 1 0.000000946 -0.000001005 0.000000038 43 1 -0.000000852 -0.000000322 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007228 RMS 0.000002249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005232 RMS 0.000001164 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 DE= -3.02D-09 DEPred=-2.45D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.99D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00081 0.00231 0.00349 0.01021 0.01077 Eigenvalues --- 0.01272 0.01459 0.01524 0.01731 0.01804 Eigenvalues --- 0.01862 0.01887 0.01970 0.02086 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02331 0.02404 Eigenvalues --- 0.02437 0.02473 0.02534 0.02540 0.02615 Eigenvalues --- 0.03027 0.03638 0.04698 0.05002 0.05255 Eigenvalues --- 0.05577 0.05750 0.05858 0.06624 0.07226 Eigenvalues --- 0.08500 0.08868 0.09244 0.10463 0.12611 Eigenvalues --- 0.13171 0.15002 0.15842 0.15968 0.15985 Eigenvalues --- 0.16000 0.16001 0.16009 0.16014 0.16148 Eigenvalues --- 0.16758 0.17480 0.18027 0.20379 0.21267 Eigenvalues --- 0.22047 0.22665 0.22801 0.22960 0.23652 Eigenvalues --- 0.23968 0.24123 0.24408 0.24731 0.24998 Eigenvalues --- 0.25113 0.25796 0.25915 0.26341 0.28344 Eigenvalues --- 0.29460 0.30117 0.31265 0.32083 0.33256 Eigenvalues --- 0.33320 0.33516 0.34481 0.35007 0.35126 Eigenvalues --- 0.35280 0.35338 0.35365 0.35431 0.35475 Eigenvalues --- 0.35510 0.35618 0.35763 0.35826 0.35961 Eigenvalues --- 0.36001 0.36286 0.36614 0.40396 0.42223 Eigenvalues --- 0.42759 0.43867 0.45466 0.46028 0.46674 Eigenvalues --- 0.46924 0.47818 0.48307 0.49693 0.49896 Eigenvalues --- 0.50299 0.51624 0.51955 0.52726 0.54452 Eigenvalues --- 0.55877 0.56433 0.58546 0.60037 0.64087 Eigenvalues --- 0.66275 0.66682 1.38149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.38337810D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44630 -0.44630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29578 -0.00000 -0.00000 -0.00000 -0.00001 3.29577 R2 3.24151 0.00000 -0.00000 0.00000 0.00000 3.24151 R3 2.53960 0.00000 0.00001 -0.00000 0.00001 2.53961 R4 2.55870 -0.00000 -0.00001 0.00000 -0.00001 2.55869 R5 1.85465 0.00001 -0.00000 0.00001 0.00001 1.85465 R6 2.60730 -0.00000 0.00001 -0.00000 0.00000 2.60731 R7 2.55763 -0.00000 0.00000 -0.00001 -0.00000 2.55762 R8 2.49560 -0.00000 0.00001 -0.00000 0.00000 2.49561 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53245 0.00000 -0.00001 0.00000 -0.00000 2.53245 R12 2.74674 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00001 0.00000 -0.00001 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00001 0.00000 -0.00000 2.86515 R19 2.05099 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 0.00000 2.06525 R21 2.95476 0.00000 -0.00000 0.00001 0.00001 2.95477 R22 2.77617 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79818 0.00000 0.00000 0.00000 0.00000 2.79818 R24 2.77941 0.00000 0.00001 -0.00000 0.00001 2.77942 R25 2.98314 -0.00000 -0.00001 -0.00001 -0.00002 2.98312 R26 2.53954 0.00000 -0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R29 2.54444 -0.00000 -0.00000 -0.00000 -0.00000 2.54444 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51543 -0.00000 -0.00000 -0.00000 -0.00000 2.51542 R32 2.79150 -0.00000 -0.00000 0.00000 -0.00000 2.79150 R33 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04994 R34 2.57974 0.00000 -0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 0.00000 2.03998 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 -0.00000 0.00001 0.00000 2.64271 R39 2.61413 -0.00000 0.00000 -0.00001 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04800 R41 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64053 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70973 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R46 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R47 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 A1 1.55317 0.00000 -0.00000 0.00000 0.00000 1.55317 A2 1.87007 0.00000 -0.00001 0.00001 0.00000 1.87008 A3 1.79662 0.00000 -0.00001 0.00001 0.00000 1.79662 A4 1.79575 -0.00000 -0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09483 0.00000 0.00001 -0.00000 0.00001 2.09484 A7 2.28090 -0.00000 -0.00001 0.00000 -0.00001 2.28089 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00001 -0.00000 1.99848 A10 2.15888 0.00000 -0.00001 0.00001 -0.00000 2.15888 A11 2.12582 0.00000 0.00000 -0.00000 0.00000 2.12582 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21153 -0.00000 -0.00001 -0.00000 -0.00001 2.21153 A14 2.14510 0.00000 0.00001 0.00000 0.00001 2.14511 A15 1.93196 0.00000 0.00000 -0.00000 0.00000 1.93196 A16 1.88860 -0.00000 -0.00001 0.00000 -0.00001 1.88859 A17 1.90151 0.00000 0.00000 0.00000 0.00000 1.90151 A18 1.96005 0.00000 -0.00000 0.00001 0.00000 1.96006 A19 1.87475 -0.00000 0.00001 -0.00001 0.00000 1.87475 A20 1.90624 0.00000 -0.00000 0.00000 -0.00000 1.90624 A21 1.97056 0.00000 -0.00000 0.00000 0.00000 1.97056 A22 2.00790 -0.00000 -0.00000 0.00001 0.00000 2.00790 A23 2.00502 -0.00000 -0.00000 -0.00001 -0.00001 2.00501 A24 2.12795 0.00000 0.00001 0.00000 0.00001 2.12796 A25 2.10689 0.00000 0.00000 -0.00000 0.00000 2.10689 A26 2.03458 -0.00000 0.00000 -0.00001 -0.00000 2.03457 A27 2.15094 0.00000 -0.00001 -0.00000 -0.00001 2.15092 A28 1.94380 -0.00000 -0.00000 0.00000 0.00000 1.94380 A29 2.08142 -0.00000 0.00000 0.00000 0.00000 2.08142 A30 2.10303 0.00000 0.00000 0.00001 0.00001 2.10304 A31 2.10137 -0.00000 0.00000 -0.00000 0.00000 2.10137 A32 2.08195 0.00000 -0.00000 0.00000 -0.00000 2.08195 A33 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A34 2.10872 0.00000 -0.00001 0.00000 -0.00000 2.10871 A35 2.07286 -0.00000 0.00001 -0.00001 -0.00000 2.07286 A36 2.08527 0.00000 -0.00000 0.00000 0.00000 2.08528 A37 2.02704 -0.00000 -0.00001 -0.00000 -0.00001 2.02702 A38 2.06450 0.00000 0.00001 -0.00000 0.00001 2.06451 A39 2.17505 0.00000 -0.00001 0.00000 -0.00000 2.17504 A40 2.13975 0.00000 0.00001 0.00001 0.00002 2.13977 A41 2.05602 0.00000 0.00000 0.00000 0.00001 2.05603 A42 2.11813 0.00000 0.00001 0.00000 0.00001 2.11814 A43 2.10008 -0.00000 -0.00001 -0.00001 -0.00002 2.10007 A44 2.18875 -0.00000 0.00000 -0.00001 -0.00001 2.18874 A45 2.02775 -0.00000 -0.00000 -0.00000 -0.00001 2.02774 A46 2.14947 -0.00000 -0.00000 0.00000 -0.00000 2.14947 A47 1.93176 0.00000 -0.00001 0.00001 0.00000 1.93177 A48 1.93888 0.00000 0.00001 0.00000 0.00001 1.93889 A49 1.98901 0.00000 -0.00000 0.00000 0.00000 1.98901 A50 2.19535 -0.00000 0.00000 -0.00001 -0.00001 2.19534 A51 2.09857 0.00000 -0.00000 0.00000 0.00000 2.09857 A52 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 0.00000 -0.00001 0.00000 -0.00000 2.10062 A54 2.24837 0.00000 0.00000 0.00000 0.00001 2.24837 A55 1.99309 0.00000 -0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 -0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A59 2.08837 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07402 0.00000 -0.00000 0.00000 0.00000 2.07402 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.07315 0.00000 -0.00000 0.00000 0.00000 2.07315 A64 2.09069 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A66 2.09314 0.00000 -0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 -0.00000 0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A69 2.09593 -0.00000 -0.00000 0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 0.00000 -0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 -0.00000 -0.00000 2.09955 A73 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A76 3.14127 0.00000 -0.00001 0.00000 -0.00001 3.14126 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01005 -0.00000 -0.00001 0.00000 -0.00000 0.01005 D2 3.12704 -0.00000 -0.00001 -0.00000 -0.00001 3.12703 D3 -0.00879 0.00000 0.00001 0.00000 0.00001 -0.00878 D4 3.13850 0.00000 0.00001 0.00001 0.00002 3.13851 D5 -0.81112 -0.00000 -0.00007 0.00002 -0.00004 -0.81116 D6 1.74061 0.00000 -0.00006 0.00004 -0.00002 1.74059 D7 2.96194 -0.00000 -0.00006 0.00003 -0.00003 2.96191 D8 -0.00839 0.00000 -0.00000 0.00000 0.00000 -0.00839 D9 3.13378 0.00000 0.00000 -0.00000 0.00000 3.13378 D10 0.00812 -0.00000 -0.00000 -0.00000 -0.00001 0.00811 D11 -3.12961 0.00000 0.00001 -0.00000 0.00000 -3.12960 D12 0.00029 -0.00000 -0.00001 -0.00000 -0.00001 0.00028 D13 3.12700 -0.00000 0.00003 -0.00003 -0.00000 3.12699 D14 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D15 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00559 0.00000 0.00000 0.00000 0.00001 -0.00558 D17 3.13231 0.00000 -0.00000 0.00000 -0.00000 3.13231 D18 -3.13019 0.00000 -0.00004 0.00004 0.00000 -3.13019 D19 0.00771 0.00000 -0.00005 0.00004 -0.00001 0.00770 D20 -0.87482 0.00000 0.00005 0.00001 0.00007 -0.87475 D21 -3.02955 0.00000 0.00006 0.00001 0.00007 -3.02948 D22 1.18295 0.00000 0.00007 0.00000 0.00007 1.18302 D23 2.24825 0.00000 0.00010 -0.00002 0.00008 2.24832 D24 0.09351 0.00000 0.00011 -0.00003 0.00008 0.09359 D25 -1.97717 0.00000 0.00011 -0.00003 0.00008 -1.97709 D26 -0.00836 0.00000 0.00001 -0.00001 -0.00000 -0.00836 D27 -3.12685 0.00000 0.00000 -0.00000 0.00000 -3.12685 D28 0.00135 0.00000 -0.00000 0.00001 0.00001 0.00136 D29 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D30 1.14593 0.00000 0.00002 -0.00000 0.00002 1.14595 D31 -1.35995 -0.00000 0.00002 -0.00002 -0.00001 -1.35996 D32 -2.66815 0.00000 0.00001 -0.00001 0.00000 -2.66815 D33 -3.02431 0.00000 0.00001 0.00000 0.00001 -3.02429 D34 0.75299 -0.00000 0.00001 -0.00002 -0.00001 0.75298 D35 -0.55520 0.00000 0.00000 -0.00001 -0.00000 -0.55521 D36 -0.92811 0.00000 0.00001 -0.00000 0.00001 -0.92810 D37 2.84919 -0.00000 0.00001 -0.00002 -0.00001 2.84918 D38 1.54099 -0.00000 0.00001 -0.00001 -0.00000 1.54099 D39 -0.04133 -0.00000 -0.00001 -0.00002 -0.00003 -0.04136 D40 -2.56477 -0.00000 0.00000 -0.00000 0.00000 -2.56477 D41 2.45214 0.00000 -0.00000 0.00000 -0.00000 2.45214 D42 -0.07130 0.00000 0.00001 0.00002 0.00002 -0.07127 D43 0.09876 -0.00000 -0.00001 -0.00000 -0.00001 0.09876 D44 2.66948 -0.00000 0.00001 -0.00002 -0.00002 2.66946 D45 -2.35803 -0.00000 0.00000 0.00000 0.00001 -2.35802 D46 0.21269 -0.00000 0.00001 -0.00002 -0.00001 0.21268 D47 -2.86464 -0.00000 0.00000 0.00002 0.00003 -2.86461 D48 0.29105 -0.00000 -0.00000 0.00003 0.00003 0.29108 D49 -0.27049 -0.00000 -0.00001 0.00001 -0.00000 -0.27049 D50 2.88520 0.00000 -0.00001 0.00002 0.00000 2.88520 D51 2.30466 0.00000 -0.00000 0.00002 0.00002 2.30468 D52 -0.82284 0.00000 -0.00000 0.00003 0.00003 -0.82281 D53 0.05475 -0.00000 -0.00001 -0.00002 -0.00002 0.05473 D54 3.05494 -0.00000 -0.00001 -0.00002 -0.00003 3.05491 D55 -2.49657 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0.00060 0.00000 -0.00000 -0.00000 -0.00001 0.00059 D92 -3.14004 -0.00000 -0.00001 -0.00001 -0.00002 -3.14006 D93 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D94 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D95 -0.00024 0.00000 0.00000 0.00000 0.00001 -0.00024 D96 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14012 0.00000 0.00000 0.00001 0.00001 3.14014 D100 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00092 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.14116 0.00000 0.00000 0.00000 0.00001 3.14117 D104 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D105 0.00025 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-6.551794D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709164 5.285971 7.305993 2 9 0 -1.131980 7.888794 3.767367 3 9 0 3.824173 9.716058 3.925678 4 8 0 3.137183 5.681912 4.877151 5 1 0 3.382491 5.430011 3.960858 6 7 0 5.340619 7.387237 0.975030 7 7 0 4.515285 5.989764 2.530370 8 7 0 5.004580 7.109600 3.115764 9 7 0 2.011225 7.549440 8.469807 10 7 0 -0.426634 9.364317 15.448310 11 6 0 4.737034 6.207048 1.248214 12 6 0 5.486702 7.928422 2.170777 13 6 0 4.929777 7.268082 4.558676 14 6 0 3.523743 6.994311 5.055554 15 6 0 2.376764 8.047381 4.913004 16 6 0 1.038666 7.524829 4.553825 17 6 0 0.082913 8.355083 4.103050 18 6 0 0.275967 9.786770 4.205967 19 6 0 1.551958 10.216208 4.186370 20 6 0 2.586375 9.399782 4.374166 21 6 0 3.027442 7.622817 6.287174 22 6 0 2.277701 6.933945 7.357434 23 6 0 1.070550 5.489001 8.885018 24 6 0 1.323996 6.746135 9.352980 25 6 0 0.940334 7.292935 10.667598 26 6 0 0.255440 6.518230 11.610308 27 6 0 -0.098313 7.045763 12.839204 28 6 0 0.231137 8.369206 13.147905 29 6 0 0.915410 9.153006 12.215225 30 6 0 1.264147 8.615048 10.988307 31 6 0 -0.132923 8.920108 14.420747 32 1 0 4.453487 5.489497 0.491706 33 1 0 5.922916 8.890482 2.395001 34 1 0 0.834129 6.469439 4.670526 35 1 0 -0.580734 10.405316 4.467018 36 1 0 3.631493 8.428669 6.690252 37 1 0 0.555133 4.676091 9.373751 38 1 0 -0.006814 5.490309 11.388675 39 1 0 -0.628685 6.437726 13.562742 40 1 0 1.170516 10.178807 12.454875 41 1 0 1.794022 9.215735 10.260073 42 1 0 5.267066 8.269140 4.807840 43 1 0 5.591543 6.537573 5.030711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231507 0.000000 3 F 5.960324 5.284639 0.000000 4 O 2.845220 4.932312 4.201379 0.000000 5 H 3.743086 5.144269 4.308888 0.981439 0.000000 6 N 7.594989 7.067053 4.053312 4.794769 4.071875 7 N 5.583566 6.085071 4.038537 2.738854 1.908623 8 N 5.634129 6.220056 2.973709 2.937337 2.483218 9 N 2.563005 5.666378 5.350712 4.202691 5.167491 10 N 9.353709 11.794876 12.286746 11.747778 12.725948 11 C 6.834695 6.604523 4.507247 4.000559 3.130018 12 C 6.900926 6.808643 3.006546 4.229835 3.724802 13 C 4.674276 6.144620 2.759643 2.414696 2.475881 14 C 3.357915 4.912767 2.962226 1.379727 1.914509 15 C 3.714495 3.694445 2.419563 2.484948 2.961198 16 C 3.610607 2.337240 3.599320 2.811522 3.198966 17 C 4.724721 1.343902 3.985065 4.132026 4.411743 18 C 5.649903 2.403538 3.559962 5.048455 5.356483 19 C 5.836437 3.577141 2.341169 4.852829 5.129267 20 C 5.127236 4.059243 1.354000 3.791957 4.069853 21 C 2.869965 4.870418 3.254704 2.401525 3.216551 22 C 1.744047 5.042444 4.680670 2.908281 3.875449 23 C 1.715334 6.066342 7.074284 4.513445 5.440212 24 C 2.543736 6.207783 6.672850 4.945024 5.919845 25 C 3.989911 7.229296 7.722793 6.399282 7.376650 26 C 4.707325 8.081776 9.056240 7.371518 8.335271 27 C 6.081140 9.169372 10.097886 8.701885 9.672211 28 C 6.768962 9.491227 9.988663 9.169080 10.147499 29 C 6.299569 8.783869 8.803097 8.416181 9.385188 30 C 4.983998 7.642699 7.592541 7.032622 8.001055 31 C 8.198778 10.749708 11.244492 10.595269 11.573598 32 H 7.348961 6.905362 5.481972 4.582773 3.631196 33 H 7.407161 7.256606 2.725668 4.921005 4.569521 34 H 3.018604 2.587634 4.476125 2.442735 2.842216 35 H 6.285786 2.669507 4.491251 6.025086 6.380988 36 H 3.735109 5.614748 3.055709 3.328115 4.062455 37 H 2.445275 6.678275 8.109833 5.281863 6.153191 38 H 4.433355 8.068648 9.393069 7.233352 8.164771 39 H 6.777831 9.915053 11.110734 9.496974 10.454721 40 H 7.123270 9.274613 8.944452 9.028385 9.979590 41 H 4.916995 7.244135 6.670562 6.577829 7.518979 42 H 5.272450 6.494231 2.225695 3.351858 3.511360 43 H 4.670790 6.973350 3.800982 2.603770 2.692803 6 7 8 9 10 6 N 0.000000 7 N 2.247930 0.000000 8 N 2.184661 1.355037 0.000000 9 N 8.202612 6.631727 6.149749 0.000000 10 N 15.704963 14.236690 13.662852 7.611599 0.000000 11 C 1.353436 1.319208 2.091392 7.834759 15.436144 12 C 1.320618 2.198034 1.340116 7.204189 14.605554 13 C 3.609087 2.433090 1.453516 4.888154 12.315415 14 C 4.483983 2.892892 2.443145 3.775314 11.368016 15 C 4.972712 3.805786 3.318874 3.610043 10.981167 16 C 5.597633 4.305540 4.238975 4.035021 11.145431 17 C 6.193924 5.264407 5.171921 4.841076 11.401452 18 C 6.468957 5.932680 5.542162 5.118310 11.272195 19 C 5.715744 5.420929 4.766321 5.066597 11.466116 20 C 4.815632 4.329953 3.560369 4.530876 11.476766 21 C 5.798720 4.358224 3.772309 2.408727 9.944338 22 C 7.093801 5.403592 5.045640 1.298929 8.870311 23 C 9.187203 7.245586 7.168489 2.302754 7.767653 24 C 9.313126 7.569969 7.251322 1.377525 6.860950 25 C 10.645058 8.982928 8.577989 2.458229 5.386505 26 C 11.820463 10.043447 9.749940 3.742849 4.826561 27 C 13.055925 11.343389 10.981296 4.878060 3.505841 28 C 13.238200 11.693918 11.181065 5.072015 2.591288 29 C 12.208292 10.805629 10.183174 4.219052 3.506932 30 C 10.880756 9.433913 8.845007 2.834871 4.828226 31 C 14.597830 13.098619 12.548885 6.472232 1.157356 32 H 2.149889 2.100057 3.132749 8.594073 16.202772 33 H 2.148286 3.227059 2.129409 7.348672 14.523435 34 H 5.899788 4.285006 4.496638 4.121466 11.230781 35 H 7.507676 7.015491 6.624452 5.558471 11.031600 36 H 6.055530 4.902444 4.049973 2.562251 9.697804 37 H 10.039408 8.015012 8.054934 3.345662 7.735864 38 H 11.859063 9.958333 9.806999 4.102718 5.627150 39 H 13.963690 12.180900 11.887996 5.843203 3.487281 40 H 12.528745 11.279687 10.551733 4.847797 3.489260 41 H 10.106125 8.806842 8.110773 2.455356 5.645457 42 H 3.933649 3.308715 2.067983 4.952622 12.117641 43 H 4.151318 2.776712 2.082970 5.066550 12.358613 11 12 13 14 15 11 C 0.000000 12 C 2.091949 0.000000 13 C 3.481681 2.539346 0.000000 14 C 4.072799 3.612161 1.516170 0.000000 15 C 4.731637 4.147972 2.692718 1.563598 0.000000 16 C 5.132400 5.062294 3.899575 2.590133 1.480735 17 C 5.867281 5.754707 4.988112 3.820769 2.452032 18 C 6.439241 5.894676 5.303408 4.366655 2.817574 19 C 5.903459 4.977830 4.498858 3.876085 2.431483 20 C 4.958876 3.928322 3.173282 2.670064 1.470806 21 C 5.506199 4.804798 2.594691 1.469089 1.578601 22 C 6.625652 6.179650 3.870168 2.618189 2.687897 23 C 8.501734 8.398464 6.064322 4.790502 4.901877 24 C 8.810600 8.385103 6.021580 4.834082 4.744992 25 C 10.213661 9.657601 7.296245 6.185322 5.978952 26 C 11.294003 10.883909 8.493363 7.339840 7.189729 27 C 12.587099 12.074220 9.690111 8.585286 8.363844 28 C 12.906614 12.178365 9.852134 8.844079 8.515919 29 C 11.981603 11.103479 8.848210 7.919865 7.528639 30 C 10.617383 9.800523 7.522720 6.552108 6.202376 31 C 14.303594 13.513896 11.208058 10.236539 9.872049 32 H 1.080548 3.136107 4.464355 4.894650 5.513930 33 H 3.149961 1.079870 2.880971 4.053398 4.430163 34 H 5.197475 5.479399 4.174288 2.767266 2.220005 35 H 7.500987 6.944170 6.341638 5.369177 3.808616 36 H 5.981103 4.910977 2.752475 2.177437 2.208695 37 H 9.265878 9.315625 7.002920 5.730063 5.880664 38 H 11.218144 11.004215 8.612740 7.405085 7.358966 39 H 13.434722 13.015260 10.614104 9.482863 9.297402 40 H 12.413064 11.377889 9.217066 8.392177 7.929554 41 H 9.946211 8.984975 6.792072 5.917236 5.504161 42 H 4.147781 2.668038 1.085340 2.173874 2.900703 43 H 3.891878 3.181930 1.092884 2.117788 3.553615 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412279 1.448305 0.000000 19 C 2.764419 2.372513 1.346459 0.000000 20 C 2.437854 2.726210 2.348624 1.331104 0.000000 21 C 2.639949 3.738565 4.072435 3.649124 2.647970 22 C 3.121631 4.174655 4.698648 4.621211 3.882721 23 C 4.785901 5.661897 6.402788 6.682479 6.159523 24 C 4.870284 5.629455 6.069231 6.227939 5.781352 25 C 6.118960 6.704970 6.957965 7.136240 6.837803 26 C 7.170819 7.730635 8.093703 8.394691 8.130089 27 C 8.376737 8.835584 9.065648 9.361978 9.187264 28 C 8.673136 9.046081 9.053715 9.244733 9.142633 29 C 7.833468 8.193725 8.059700 8.123922 8.020925 30 C 6.530083 6.990684 6.953386 6.993775 6.790505 31 C 10.033722 10.335410 10.259631 10.452806 10.419139 32 H 5.683695 6.352583 7.050813 6.664174 5.818069 33 H 5.511934 6.108168 5.997579 4.906305 3.912669 34 H 1.081343 2.107607 3.395886 3.845511 3.427113 35 H 3.305631 2.185488 1.088432 2.159374 3.324199 36 H 3.479080 4.392203 4.390405 3.713379 2.720218 37 H 5.619680 6.445019 7.273443 7.654768 7.171824 38 H 7.207460 7.829133 8.374416 8.754261 8.438718 39 H 9.226183 9.678244 9.979165 10.341590 10.175477 40 H 8.335921 8.617530 8.306527 8.277383 8.240716 41 H 5.999250 6.448066 6.267597 6.160309 5.941852 42 H 4.300917 5.232548 5.251335 4.240204 2.941518 43 H 4.683032 5.874428 6.284332 5.528428 4.201705 21 22 23 24 25 21 C 0.000000 22 C 1.477197 0.000000 23 C 3.889909 2.424581 0.000000 24 C 3.615171 2.219691 1.365141 0.000000 25 C 4.863430 3.588120 2.539433 1.474587 0.000000 26 C 6.102447 4.727504 3.025049 2.507844 1.399268 27 C 7.282336 5.975596 4.407417 3.777101 2.419866 28 C 7.446210 6.306977 5.212715 4.269679 2.795218 29 C 6.476415 5.511643 4.953714 3.761970 2.419843 30 C 5.118045 4.127546 3.772727 2.484092 1.398461 31 C 8.821897 7.723104 6.623075 5.703598 4.229149 32 H 6.338147 7.345658 9.049417 9.481299 10.915283 33 H 5.013956 6.460755 8.788393 8.611722 9.788469 34 H 2.958793 3.085310 4.333485 4.716132 6.054278 35 H 4.906547 5.345613 6.812901 6.394547 7.102658 36 H 1.084779 2.124166 4.474045 3.904559 4.934725 37 H 4.931781 3.482914 1.079509 2.208318 2.944536 38 H 6.307108 4.853247 2.725622 2.737190 2.160209 39 H 8.228341 6.870165 5.066417 4.650826 3.402215 40 H 6.929775 6.143198 5.894755 4.629097 3.402293 41 H 4.454507 3.723684 4.037664 2.672576 2.142900 42 H 2.760811 4.149636 6.477909 6.206903 7.349173 43 H 3.054680 4.068452 6.032791 6.077620 7.347027 26 27 28 29 30 26 C 0.000000 27 C 1.383335 0.000000 28 C 2.406431 1.398333 0.000000 29 C 2.782720 2.420218 1.397305 0.000000 30 C 2.408531 2.782942 2.406535 1.384321 0.000000 31 C 3.717312 2.452681 1.433931 2.453073 3.718401 32 H 11.929174 13.251473 13.649188 12.782026 11.406997 33 H 11.075637 12.195882 12.177562 11.026370 9.778798 34 H 6.964038 8.241898 8.708539 8.008160 6.686023 35 H 8.175281 9.033981 8.953361 7.990084 7.009698 36 H 6.265338 7.323489 7.298441 6.198960 4.910432 37 H 2.912985 4.248729 5.290398 5.314748 4.315655 38 H 1.083753 2.128812 3.382242 3.866398 3.397003 39 H 2.144798 1.083749 2.154531 3.401879 3.866686 40 H 3.866585 3.401999 2.153457 1.083872 2.145910 41 H 3.386281 3.865439 3.390987 2.144415 1.082551 42 H 8.628769 9.735848 9.743063 8.636405 7.371648 43 H 8.471450 9.674982 9.898367 8.962364 7.650831 31 32 33 34 35 31 C 0.000000 32 H 15.060625 0.000000 33 H 13.464495 4.165148 0.000000 34 H 10.099889 5.614498 6.077435 0.000000 35 H 10.073882 8.081569 6.991812 4.187407 0.000000 36 H 8.612369 6.909152 4.890099 3.967760 5.156816 37 H 6.630028 9.733937 9.761001 5.041256 7.628254 38 H 4.579615 11.774473 11.296417 6.841009 8.508585 39 H 2.672859 14.056301 13.177933 9.011788 9.923521 40 H 2.673561 13.262162 11.200274 8.629521 8.180711 41 H 4.594749 10.787891 8.888921 6.301314 6.372916 42 H 11.044982 5.197820 2.576431 4.786304 6.235076 43 H 11.252500 4.795435 3.548655 4.771516 7.305764 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629209 2.244695 0.000000 39 H 8.327310 4.696001 2.451711 0.000000 40 H 6.507708 6.336553 4.950242 4.296531 0.000000 41 H 4.091381 4.788401 4.289003 4.949188 2.476574 42 H 2.498805 7.480633 8.879364 10.712715 8.882888 43 H 3.189376 6.905979 8.535928 10.559203 9.376688 41 42 43 41 H 0.000000 42 H 6.533370 0.000000 43 H 6.995709 1.775748 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194819 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965682886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000169 -0.000111 0.000073 Rot= 1.000000 0.000002 -0.000001 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1949 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3328 3221. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 0.000002014 -0.000000684 2 9 0.000001414 0.000003080 -0.000000459 3 9 0.000001518 -0.000000255 0.000000135 4 8 -0.000001267 0.000001815 0.000003214 5 1 0.000000294 0.000000455 -0.000002775 6 7 -0.000000349 -0.000001731 0.000003789 7 7 -0.000001101 -0.000002036 0.000000955 8 7 -0.000000159 -0.000001972 0.000000569 9 7 -0.000000424 0.000000020 -0.000001456 10 7 -0.000001347 0.000001791 0.000003699 11 6 0.000002053 0.000003180 -0.000002162 12 6 0.000001565 0.000000711 -0.000003030 13 6 0.000001632 -0.000000764 0.000000990 14 6 -0.000000063 -0.000004492 -0.000000600 15 6 0.000000387 0.000001912 0.000003881 16 6 0.000001057 -0.000001222 -0.000000537 17 6 -0.000000125 0.000001165 -0.000000214 18 6 0.000001372 0.000003045 -0.000000251 19 6 0.000000589 -0.000003166 0.000001767 20 6 0.000001730 0.000001999 -0.000001195 21 6 -0.000000376 0.000001407 -0.000002893 22 6 -0.000000852 0.000000012 0.000000260 23 6 -0.000002573 -0.000001599 0.000001361 24 6 -0.000000464 -0.000000844 -0.000000659 25 6 -0.000001033 -0.000001386 -0.000000286 26 6 -0.000002334 -0.000000273 0.000001991 27 6 -0.000000733 -0.000002056 -0.000002760 28 6 0.000000255 0.000001504 -0.000000641 29 6 0.000000158 -0.000002016 -0.000001662 30 6 0.000000549 0.000003534 0.000001486 31 6 0.000000171 -0.000002556 -0.000003445 32 1 -0.000000121 -0.000000102 0.000000687 33 1 0.000001505 -0.000001282 0.000000236 34 1 -0.000000219 0.000001468 0.000000207 35 1 0.000001188 0.000001478 -0.000000291 36 1 0.000000855 -0.000001603 0.000000607 37 1 -0.000001630 0.000000655 -0.000000421 38 1 -0.000001528 0.000000464 -0.000000705 39 1 -0.000001604 -0.000000042 -0.000000460 40 1 0.000000538 0.000000091 0.000000256 41 1 -0.000000022 -0.000000646 0.000000661 42 1 0.000000648 -0.000001258 0.000000215 43 1 -0.000001001 -0.000000502 0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004492 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004367 RMS 0.000000778 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 DE= -9.36D-10 DEPred=-6.55D-10 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.09D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00075 0.00236 0.00309 0.00957 0.01070 Eigenvalues --- 0.01266 0.01459 0.01537 0.01666 0.01804 Eigenvalues --- 0.01868 0.01890 0.01967 0.02080 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02308 0.02400 Eigenvalues --- 0.02433 0.02456 0.02535 0.02551 0.02609 Eigenvalues --- 0.02951 0.03712 0.04845 0.05109 0.05278 Eigenvalues --- 0.05619 0.05765 0.05888 0.06617 0.07262 Eigenvalues --- 0.08619 0.08671 0.09287 0.10185 0.12547 Eigenvalues --- 0.13091 0.15433 0.15824 0.15899 0.15988 Eigenvalues --- 0.16000 0.16001 0.16009 0.16101 0.16125 Eigenvalues --- 0.16650 0.17662 0.18173 0.20471 0.21183 Eigenvalues --- 0.22033 0.22443 0.22783 0.22930 0.23735 Eigenvalues --- 0.23977 0.24142 0.24413 0.24621 0.24999 Eigenvalues --- 0.25114 0.25857 0.26016 0.26513 0.28045 Eigenvalues --- 0.29588 0.30176 0.31216 0.31829 0.32940 Eigenvalues --- 0.33294 0.33701 0.34479 0.34993 0.35108 Eigenvalues --- 0.35298 0.35348 0.35382 0.35427 0.35476 Eigenvalues --- 0.35510 0.35623 0.35813 0.35838 0.35955 Eigenvalues --- 0.35981 0.36458 0.36616 0.40420 0.42214 Eigenvalues --- 0.42761 0.43648 0.45314 0.46066 0.46699 Eigenvalues --- 0.46902 0.47731 0.48291 0.49770 0.49900 Eigenvalues --- 0.50634 0.51690 0.52205 0.53106 0.53168 Eigenvalues --- 0.55392 0.56424 0.56549 0.58747 0.60988 Eigenvalues --- 0.65016 0.67126 1.54787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.49367320D-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= 7.54744356D-04 Quartic linear search produced a step of 0.32290. Iteration 1 RMS(Cart)= 0.00007160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24151 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 0.00000 2.53961 R4 2.55869 0.00000 -0.00000 -0.00000 -0.00000 2.55868 R5 1.85465 0.00000 0.00000 0.00000 0.00001 1.85466 R6 2.60731 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00001 2.55762 R8 2.49561 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53245 0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 -0.00000 0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95477 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79818 0.00000 0.00000 0.00000 0.00001 2.79819 R24 2.77942 0.00000 0.00000 0.00000 0.00001 2.77943 R25 2.98312 -0.00000 -0.00001 -0.00001 -0.00002 2.98311 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73690 -0.00000 -0.00000 0.00000 0.00000 2.73690 R29 2.54444 -0.00000 -0.00000 -0.00000 -0.00001 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51542 -0.00000 -0.00000 -0.00000 -0.00000 2.51542 R32 2.79150 0.00000 -0.00000 0.00000 0.00000 2.79150 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03998 -0.00000 0.00000 -0.00000 -0.00000 2.03998 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04800 -0.00000 0.00000 -0.00000 0.00000 2.04800 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61599 -0.00000 -0.00000 -0.00000 -0.00000 2.61599 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87008 -0.00000 0.00000 -0.00001 -0.00001 1.87006 A3 1.79662 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 0.00000 0.00000 1.90734 A6 2.09484 0.00000 0.00000 0.00000 0.00001 2.09485 A7 2.28089 -0.00000 -0.00000 -0.00000 -0.00001 2.28088 A8 1.95527 0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15888 0.00000 -0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21153 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00001 2.14512 A15 1.93196 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88859 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90151 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87475 -0.00000 0.00000 -0.00000 -0.00000 1.87475 A20 1.90624 0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00790 -0.00000 0.00000 -0.00000 -0.00000 2.00790 A23 2.00501 -0.00000 -0.00000 0.00000 0.00000 2.00501 A24 2.12796 0.00000 0.00000 0.00000 0.00001 2.12796 A25 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A26 2.03457 -0.00000 -0.00000 -0.00000 -0.00001 2.03457 A27 2.15092 0.00000 -0.00000 -0.00000 -0.00001 2.15092 A28 1.94380 0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08142 -0.00000 0.00000 -0.00000 -0.00000 2.08142 A30 2.10304 0.00000 0.00000 0.00001 0.00001 2.10305 A31 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 0.00000 -0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A34 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10872 A35 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02702 -0.00000 -0.00000 -0.00001 -0.00001 2.02701 A38 2.06451 0.00000 0.00000 0.00000 0.00001 2.06451 A39 2.17504 0.00000 -0.00000 0.00001 0.00001 2.17505 A40 2.13977 0.00000 0.00001 0.00001 0.00002 2.13979 A41 2.05603 0.00000 0.00000 0.00000 0.00001 2.05604 A42 2.11814 0.00000 0.00000 0.00000 0.00001 2.11815 A43 2.10007 -0.00000 -0.00001 -0.00001 -0.00002 2.10005 A44 2.18874 -0.00000 -0.00000 -0.00000 -0.00000 2.18874 A45 2.02774 0.00000 -0.00000 -0.00000 -0.00000 2.02774 A46 2.14947 -0.00000 -0.00000 -0.00000 -0.00000 2.14946 A47 1.93177 0.00000 0.00000 0.00001 0.00001 1.93178 A48 1.93889 0.00000 0.00000 -0.00000 0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 -0.00000 -0.00000 -0.00000 -0.00000 2.19534 A51 2.09857 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 -0.00000 -0.00000 -0.00000 -0.00000 1.93417 A53 2.10062 0.00000 -0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 -0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 -0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 -0.00000 -0.00000 -0.00000 2.21277 A58 2.12079 -0.00000 -0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07402 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 -0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 -0.00000 -0.00000 -0.00000 2.10110 A63 2.07315 0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 0.00000 2.09070 A65 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A66 2.09314 0.00000 -0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 -0.00000 0.00000 -0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 0.00000 2.09412 A69 2.09593 0.00000 -0.00000 0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 0.00000 -0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 -0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14126 0.00000 -0.00000 0.00001 0.00000 3.14126 A77 3.14195 0.00000 -0.00000 0.00000 0.00000 3.14195 D1 0.01005 -0.00000 -0.00000 -0.00000 -0.00001 0.01004 D2 3.12703 -0.00000 -0.00000 -0.00001 -0.00001 3.12702 D3 -0.00878 0.00000 0.00000 -0.00000 0.00000 -0.00878 D4 3.13851 0.00000 0.00001 -0.00001 -0.00001 3.13850 D5 -0.81116 -0.00000 -0.00001 -0.00001 -0.00002 -0.81119 D6 1.74059 0.00000 -0.00001 -0.00001 -0.00001 1.74058 D7 2.96191 -0.00000 -0.00001 -0.00001 -0.00002 2.96188 D8 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 -0.00000 0.00000 -0.00000 0.00811 D11 -3.12960 -0.00000 0.00000 -0.00001 -0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12699 -0.00000 -0.00000 -0.00000 -0.00000 3.12699 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D17 3.13231 0.00000 -0.00000 0.00001 0.00001 3.13231 D18 -3.13019 0.00000 0.00000 -0.00000 0.00000 -3.13019 D19 0.00770 0.00000 -0.00000 0.00001 0.00000 0.00771 D20 -0.87475 0.00000 0.00002 0.00002 0.00004 -0.87471 D21 -3.02948 0.00000 0.00002 0.00002 0.00004 -3.02944 D22 1.18302 0.00000 0.00002 0.00002 0.00004 1.18306 D23 2.24832 0.00000 0.00002 0.00002 0.00004 2.24837 D24 0.09359 0.00000 0.00002 0.00002 0.00004 0.09363 D25 -1.97709 0.00000 0.00003 0.00002 0.00004 -1.97705 D26 -0.00836 0.00000 -0.00000 0.00001 0.00001 -0.00836 D27 -3.12685 0.00000 0.00000 0.00001 0.00001 -3.12684 D28 0.00136 -0.00000 0.00000 -0.00001 -0.00001 0.00135 D29 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D30 1.14595 0.00000 0.00001 -0.00001 -0.00000 1.14595 D31 -1.35996 0.00000 -0.00000 -0.00001 -0.00001 -1.35997 D32 -2.66815 0.00000 0.00000 -0.00000 -0.00000 -2.66815 D33 -3.02429 -0.00000 0.00000 -0.00001 -0.00000 -3.02430 D34 0.75298 -0.00000 -0.00000 -0.00001 -0.00001 0.75297 D35 -0.55521 0.00000 -0.00000 -0.00000 -0.00000 -0.55521 D36 -0.92810 -0.00000 0.00000 -0.00001 -0.00001 -0.92810 D37 2.84918 -0.00000 -0.00000 -0.00001 -0.00002 2.84916 D38 1.54099 -0.00000 -0.00000 -0.00001 -0.00001 1.54098 D39 -0.04136 0.00000 -0.00001 0.00000 -0.00000 -0.04136 D40 -2.56477 0.00000 0.00000 0.00002 0.00002 -2.56475 D41 2.45214 0.00000 -0.00000 0.00001 0.00001 2.45214 D42 -0.07127 0.00000 0.00001 0.00002 0.00003 -0.07124 D43 0.09876 0.00000 -0.00000 0.00000 0.00000 0.09876 D44 2.66946 -0.00000 -0.00001 -0.00001 -0.00001 2.66945 D45 -2.35802 -0.00000 0.00000 0.00000 0.00000 -2.35802 D46 0.21268 -0.00000 -0.00000 -0.00001 -0.00001 0.21267 D47 -2.86461 0.00000 0.00001 0.00000 0.00001 -2.86460 D48 0.29108 0.00000 0.00001 0.00001 0.00002 0.29110 D49 -0.27049 -0.00000 -0.00000 -0.00001 -0.00001 -0.27050 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30468 0.00000 0.00001 0.00000 0.00001 2.30469 D52 -0.82281 0.00000 0.00001 0.00001 0.00002 -0.82280 D53 0.05473 -0.00000 -0.00001 0.00001 0.00001 0.05473 D54 3.05491 -0.00000 -0.00001 -0.00000 -0.00001 3.05490 D55 -2.49656 0.00000 0.00000 0.00003 0.00003 -2.49653 D56 0.50362 0.00000 -0.00000 0.00001 0.00001 0.50363 D57 1.21942 0.00000 -0.00001 0.00002 0.00002 1.21944 D58 -2.06358 0.00000 -0.00001 0.00000 -0.00000 -2.06358 D59 -0.20725 -0.00000 -0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56194 -0.00000 -0.00000 -0.00001 -0.00001 -2.56195 D61 2.31569 0.00000 0.00001 0.00001 0.00001 2.31570 D62 -0.03900 -0.00000 0.00000 0.00000 0.00000 -0.03900 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 -0.00000 0.00000 0.00000 -0.20229 D65 -0.02096 -0.00000 -0.00000 -0.00001 -0.00001 -0.02097 D66 2.92506 -0.00000 -0.00000 -0.00000 -0.00001 2.92505 D67 -2.84123 0.00000 -0.00000 0.00001 0.00000 -2.84122 D68 0.48606 -0.00000 0.00001 0.00000 0.00001 0.48607 D69 0.49192 -0.00000 -0.00000 0.00000 -0.00000 0.49192 D70 -2.46398 -0.00000 0.00001 -0.00000 0.00000 -2.46398 D71 -0.26414 0.00000 0.00000 0.00000 0.00000 -0.26414 D72 2.67858 0.00000 -0.00001 0.00001 -0.00000 2.67858 D73 2.75125 -0.00000 -0.00000 -0.00003 -0.00003 2.75122 D74 -0.24382 -0.00000 -0.00000 -0.00001 -0.00001 -0.24383 D75 -0.10418 0.00000 0.00001 0.00002 0.00003 -0.10415 D76 3.01138 0.00000 0.00001 0.00001 0.00003 3.01141 D77 1.23202 0.00000 0.00001 0.00002 0.00003 1.23205 D78 -1.93560 0.00000 0.00001 0.00002 0.00003 -1.93557 D79 -2.69921 0.00000 0.00002 0.00003 0.00005 -2.69917 D80 0.41635 0.00000 0.00002 0.00002 0.00004 0.41639 D81 0.00623 0.00000 -0.00000 0.00001 0.00000 0.00623 D82 -3.13553 0.00000 0.00000 -0.00001 -0.00000 -3.13553 D83 3.14151 0.00000 -0.00001 0.00002 0.00001 3.14152 D84 -0.00025 0.00000 -0.00000 0.00001 0.00001 -0.00024 D85 -3.12830 -0.00000 -0.00005 0.00013 0.00009 -3.12821 D86 0.01333 -0.00000 -0.00005 0.00013 0.00009 0.01342 D87 0.01347 -0.00000 -0.00005 0.00014 0.00009 0.01356 D88 -3.12809 -0.00000 -0.00006 0.00015 0.00009 -3.12800 D89 -3.14096 -0.00000 -0.00000 0.00001 0.00000 -3.14096 D90 0.00157 -0.00000 -0.00001 0.00002 0.00001 0.00158 D91 0.00059 -0.00000 -0.00000 0.00001 0.00000 0.00060 D92 -3.14006 -0.00000 -0.00001 0.00001 0.00001 -3.14005 D93 3.14132 0.00000 0.00000 -0.00001 -0.00000 3.14132 D94 -0.00005 -0.00000 0.00000 -0.00001 -0.00000 -0.00006 D95 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D96 3.14158 0.00000 0.00000 -0.00001 -0.00000 3.14157 D97 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14014 0.00000 0.00000 -0.00001 -0.00001 3.14013 D100 -0.00092 0.00000 0.00000 -0.00001 -0.00000 -0.00092 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 D104 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D105 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00025 D106 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.793273D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709190 5.285969 7.306001 2 9 0 -1.131983 7.888859 3.767415 3 9 0 3.824194 9.716034 3.925630 4 8 0 3.137155 5.681913 4.877143 5 1 0 3.382439 5.430029 3.960836 6 7 0 5.340647 7.387214 0.975024 7 7 0 4.515221 5.989771 2.530342 8 7 0 5.004578 7.109571 3.115751 9 7 0 2.011227 7.549443 8.469805 10 7 0 -0.426694 9.364316 15.448290 11 6 0 4.736991 6.207061 1.248189 12 6 0 5.486756 7.928376 2.170777 13 6 0 4.929779 7.268049 4.558666 14 6 0 3.523741 6.994302 5.055549 15 6 0 2.376777 8.047396 4.913024 16 6 0 1.038665 7.524862 4.553857 17 6 0 0.082920 8.355129 4.103088 18 6 0 0.275994 9.786814 4.205997 19 6 0 1.551992 10.216218 4.186385 20 6 0 2.586407 9.399789 4.374165 21 6 0 3.027460 7.622814 6.287176 22 6 0 2.277714 6.933946 7.357437 23 6 0 1.070572 5.488995 8.885027 24 6 0 1.324007 6.746133 9.352982 25 6 0 0.940334 7.292934 10.667597 26 6 0 0.255537 6.518189 11.610345 27 6 0 -0.098232 7.045721 12.839235 28 6 0 0.231105 8.369203 13.147893 29 6 0 0.915283 9.153041 12.215176 30 6 0 1.264037 8.615086 10.988263 31 6 0 -0.132972 8.920105 14.420731 32 1 0 4.453406 5.489534 0.491672 33 1 0 5.923031 8.890406 2.395009 34 1 0 0.834111 6.469478 4.670570 35 1 0 -0.580691 10.405379 4.467058 36 1 0 3.631538 8.428645 6.690255 37 1 0 0.555155 4.676084 9.373760 38 1 0 -0.006621 5.490236 11.388748 39 1 0 -0.628528 6.437653 13.562804 40 1 0 1.170302 10.178872 12.454793 41 1 0 1.793839 9.215803 10.260001 42 1 0 5.267087 8.269100 4.807829 43 1 0 5.591531 6.537528 5.030702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231529 0.000000 3 F 5.960337 5.284628 0.000000 4 O 2.845207 4.932306 4.201372 0.000000 5 H 3.743079 5.144246 4.308854 0.981442 0.000000 6 N 7.594996 7.067109 4.053284 4.794784 4.071882 7 N 5.583553 6.085047 4.038488 2.738853 1.908617 8 N 5.634119 6.220076 2.973695 2.937341 2.483216 9 N 2.563002 5.666343 5.350747 4.202690 5.167489 10 N 9.353705 11.794797 12.286799 11.747777 12.725946 11 C 6.834696 6.604529 4.507193 4.000570 3.130023 12 C 6.900930 6.808709 3.006550 4.229851 3.724809 13 C 4.674256 6.144627 2.759653 2.414695 2.475879 14 C 3.357905 4.912768 2.962231 1.379725 1.914500 15 C 3.714497 3.694449 2.419569 2.484948 2.961187 16 C 3.610615 2.337242 3.599316 2.811518 3.198949 17 C 4.724738 1.343903 3.985057 4.132021 4.411720 18 C 5.649927 2.403537 3.559963 5.048454 5.356462 19 C 5.836443 3.577131 2.341170 4.852814 5.129231 20 C 5.127249 4.059247 1.353998 3.791953 4.069828 21 C 2.869962 4.870415 3.254728 2.401525 3.216547 22 C 1.744045 5.042435 4.680695 2.908279 3.875446 23 C 1.715336 6.066346 7.074313 4.513438 5.440208 24 C 2.543733 6.207759 6.672885 4.945018 5.919840 25 C 3.989909 7.229255 7.722834 6.399278 7.376647 26 C 4.707320 8.081801 9.056289 7.371506 8.335263 27 C 6.081133 9.169375 10.097937 8.701873 9.672202 28 C 6.768957 9.491160 9.988712 9.169077 10.147496 29 C 6.299567 8.783742 8.803141 8.416186 9.385191 30 C 4.983998 7.642576 7.592580 7.032629 8.001059 31 C 8.198774 10.749634 11.244546 10.595268 11.573597 32 H 7.348961 6.905348 5.481905 4.582781 3.631199 33 H 7.407176 7.256709 2.725726 4.921029 4.569533 34 H 3.018601 2.587636 4.476121 2.442732 2.842209 35 H 6.285818 2.669512 4.491252 6.025087 6.380969 36 H 3.735100 5.614757 3.055755 3.328111 4.062447 37 H 2.445278 6.678283 8.109860 5.281854 6.153187 38 H 4.433346 8.068739 9.393116 7.233330 8.164755 39 H 6.777823 9.915095 11.110789 9.496958 10.454709 40 H 7.123269 9.274439 8.944494 9.028396 9.979597 41 H 4.916999 7.243956 6.670594 6.577844 7.518990 42 H 5.272434 6.494240 2.225721 3.351858 3.511355 43 H 4.670755 6.973352 3.800995 2.603770 2.692815 6 7 8 9 10 6 N 0.000000 7 N 2.247930 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202627 6.631726 6.149759 0.000000 10 N 15.704985 14.236694 13.662873 7.611601 0.000000 11 C 1.353433 1.319209 2.091391 7.834764 15.436151 12 C 1.320617 2.198035 1.340117 7.204211 14.605587 13 C 3.609086 2.433095 1.453518 4.888163 12.315439 14 C 4.483994 2.892885 2.443149 3.775318 11.368024 15 C 4.972746 3.805777 3.318892 3.610024 10.981145 16 C 5.597681 4.305526 4.238995 4.034988 11.145382 17 C 6.193976 5.264384 5.171940 4.841045 11.401393 18 C 6.469001 5.932655 5.542181 5.118293 11.272152 19 C 5.715768 5.420891 4.766326 5.066584 11.466099 20 C 4.815647 4.329923 3.560373 4.530881 11.476771 21 C 5.798732 4.358218 3.772314 2.408730 9.944346 22 C 7.093814 5.403587 5.045645 1.298928 8.870311 23 C 9.187215 7.245578 7.168488 2.302756 7.767647 24 C 9.313139 7.569963 7.251327 1.377526 6.860948 25 C 10.645074 8.982926 8.577999 2.458230 5.386503 26 C 11.820474 10.043435 9.749936 3.742850 4.826561 27 C 13.055937 11.343379 10.981297 4.878059 3.505844 28 C 13.238220 11.693919 11.181082 5.072016 2.591288 29 C 12.208317 10.805640 10.183204 4.219055 3.506931 30 C 10.880780 9.433923 8.845037 2.834875 4.828225 31 C 14.597852 13.098623 12.548906 6.472235 1.157356 32 H 2.149887 2.100056 3.132747 8.594072 16.202769 33 H 2.148282 3.227062 2.129413 7.348711 14.523489 34 H 5.899845 4.285005 4.496663 4.121421 11.230715 35 H 7.507720 7.015467 6.624470 5.558452 11.031545 36 H 6.055534 4.902436 4.049972 2.562265 9.697830 37 H 10.039418 8.015002 8.054930 3.345665 7.735856 38 H 11.859065 9.958310 9.806979 4.102715 5.627152 39 H 13.963700 12.180885 11.887988 5.843203 3.487284 40 H 12.528776 11.279707 10.551776 4.847802 3.489258 41 H 10.106156 8.806863 8.110818 2.455365 5.645455 42 H 3.933640 3.308714 2.067981 4.952636 12.117675 43 H 4.151317 2.776739 2.082975 5.066555 12.358637 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481684 2.539345 0.000000 14 C 4.072802 3.612178 1.516170 0.000000 15 C 4.731644 4.148018 2.692725 1.563600 0.000000 16 C 5.132412 5.062352 3.899582 2.590133 1.480738 17 C 5.867284 5.754771 4.988119 3.820770 2.452035 18 C 6.439236 5.894739 5.303420 4.366660 2.817579 19 C 5.903436 4.977877 4.498859 3.876078 2.431474 20 C 4.958856 3.928358 3.173286 2.670065 1.470810 21 C 5.506201 4.804815 2.594691 1.469091 1.578592 22 C 6.625656 6.179667 3.870166 2.618189 2.687887 23 C 8.501738 8.398477 6.064314 4.790500 4.901877 24 C 8.810603 8.385121 6.021582 4.834082 4.744980 25 C 10.213665 9.657623 7.296253 6.185326 5.978937 26 C 11.294004 10.883921 8.493350 7.339837 7.189732 27 C 12.587099 12.074235 9.690105 8.585284 8.363841 28 C 12.906620 12.178394 9.852152 8.844086 8.515899 29 C 11.981614 11.103519 8.848249 7.919879 7.528602 30 C 10.617393 9.800561 7.522758 6.552122 6.202338 31 C 14.303602 13.513928 11.208080 10.236548 9.872029 32 H 1.080548 3.136106 4.464358 4.894647 5.513928 33 H 3.149958 1.079869 2.880974 4.053428 4.430235 34 H 5.197502 5.479458 4.174294 2.767266 2.220007 35 H 7.500982 6.944232 6.341648 5.369183 3.808620 36 H 5.981099 4.910986 2.752469 2.177435 2.208693 37 H 9.265881 9.315635 7.002909 5.730060 5.880665 38 H 11.218138 11.004213 8.612704 7.405071 7.358984 39 H 13.434720 13.015269 10.614086 9.482858 9.297409 40 H 12.413079 11.377939 9.217124 8.392198 7.929505 41 H 9.946227 8.985024 6.792134 5.917259 5.504104 42 H 4.147776 2.668031 1.085340 2.173875 2.900709 43 H 3.891896 3.181919 1.092884 2.117785 3.553617 16 17 18 19 20 16 C 0.000000 17 C 1.343870 0.000000 18 C 2.412281 1.448306 0.000000 19 C 2.764406 2.372502 1.346456 0.000000 20 C 2.437857 2.726215 2.348633 1.331102 0.000000 21 C 2.639942 3.738561 4.072440 3.649119 2.647976 22 C 3.121616 4.174646 4.698650 4.621206 3.882729 23 C 4.785897 5.661901 6.402806 6.682488 6.159541 24 C 4.870261 5.629436 6.069228 6.227936 5.781363 25 C 6.118927 6.704938 6.957949 7.136233 6.837812 26 C 7.170823 7.730657 8.093744 8.394724 8.130122 27 C 8.376729 8.835588 9.065673 9.362003 9.187291 28 C 8.673092 9.046030 9.053681 9.244719 9.142640 29 C 7.833390 8.193623 8.059610 8.123868 8.020910 30 C 6.530005 6.990583 6.953295 6.993718 6.790487 31 C 10.033676 10.335355 10.259592 10.452792 10.419146 32 H 5.683692 6.352567 7.050787 6.664131 5.818035 33 H 5.512020 6.108270 5.997687 4.906402 3.912747 34 H 1.081342 2.107607 3.395886 3.845498 3.427116 35 H 3.305635 2.185492 1.088432 2.159374 3.324207 36 H 3.479082 4.392212 4.390425 3.713394 2.720238 37 H 5.619678 6.445026 7.273463 7.654778 7.171843 38 H 7.207500 7.829206 8.374507 8.754325 8.438766 39 H 9.226195 9.678279 9.979222 10.341637 10.175517 40 H 8.335820 8.617390 8.306391 8.277297 8.240684 41 H 5.999138 6.447913 6.267446 6.160206 5.941808 42 H 4.300924 5.232557 5.251349 4.240211 2.941525 43 H 4.683033 5.874431 6.284340 5.528427 4.201708 21 22 23 24 25 21 C 0.000000 22 C 1.477199 0.000000 23 C 3.889913 2.424584 0.000000 24 C 3.615174 2.219692 1.365141 0.000000 25 C 4.863435 3.588121 2.539431 1.474587 0.000000 26 C 6.102449 4.727503 3.025043 2.507843 1.399268 27 C 7.282338 5.975593 4.407409 3.777098 2.419865 28 C 7.446216 6.306977 5.212709 4.269677 2.795216 29 C 6.476424 5.511645 4.953710 3.761970 2.419841 30 C 5.118055 4.127550 3.772728 2.484094 1.398462 31 C 8.821905 7.723106 6.623070 5.703597 4.229148 32 H 6.338145 7.345658 9.049419 9.481297 10.915281 33 H 5.013989 6.460787 8.788418 8.611755 9.788508 34 H 2.958780 3.085283 4.333464 4.716091 6.054229 35 H 4.906551 5.345616 6.812925 6.394545 7.102641 36 H 1.084779 2.124169 4.474049 3.904569 4.934740 37 H 4.931786 3.482917 1.079509 2.208319 2.944534 38 H 6.307105 4.853241 2.725613 2.737187 2.160209 39 H 8.228342 6.870162 5.066408 4.650823 3.402214 40 H 6.929788 6.143203 5.894754 4.629098 3.402293 41 H 4.454523 3.723692 4.037668 2.672582 2.142902 42 H 2.760812 4.149637 6.477906 6.206909 7.349188 43 H 3.054674 4.068443 6.032770 6.077613 7.347030 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398334 0.000000 29 C 2.782720 2.420219 1.397305 0.000000 30 C 2.408534 2.782944 2.406534 1.384320 0.000000 31 C 3.717312 2.452683 1.433932 2.453074 3.718401 32 H 11.929172 13.251469 13.649185 12.782025 11.406997 33 H 11.075664 12.195914 12.177610 11.026432 9.778857 34 H 6.964022 8.241868 8.708477 8.008070 6.685934 35 H 8.175333 9.034014 8.953319 7.989970 7.009585 36 H 6.265342 7.323497 7.298463 6.198995 4.910468 37 H 2.912978 4.248719 5.290390 5.314743 4.315655 38 H 1.083753 2.128811 3.382242 3.866398 3.397005 39 H 2.144796 1.083750 2.154532 3.401880 3.866688 40 H 3.866585 3.402000 2.153457 1.083872 2.145908 41 H 3.386284 3.865440 3.390986 2.144413 1.082551 42 H 8.628763 9.735850 9.743090 8.636454 7.371695 43 H 8.471417 9.674960 9.898384 8.962415 7.650882 31 32 33 34 35 31 C 0.000000 32 H 15.060623 0.000000 33 H 13.464548 4.165144 0.000000 34 H 10.099825 5.614515 6.077515 0.000000 35 H 10.073832 8.081544 6.991919 4.187409 0.000000 36 H 8.612394 6.909144 4.890123 3.967753 5.156835 37 H 6.630019 9.733938 9.761023 5.041237 7.628282 38 H 4.579616 11.774468 11.296427 6.841027 8.508700 39 H 2.672860 14.056296 13.177958 9.011778 9.923594 40 H 2.673561 13.262162 11.200350 8.629412 8.180537 41 H 4.594748 10.787893 8.888994 6.301200 6.372729 42 H 11.045014 5.197815 2.576429 4.786310 6.235088 43 H 11.252522 4.795457 3.548635 4.771517 7.305771 36 37 38 39 40 36 H 0.000000 37 H 5.545002 0.000000 38 H 6.629199 2.244686 0.000000 39 H 8.327313 4.695990 2.451711 0.000000 40 H 6.507755 6.336549 4.950243 4.296533 0.000000 41 H 4.091435 4.788404 4.289005 4.949190 2.476572 42 H 2.498801 7.480628 8.879334 10.712706 8.882958 43 H 3.189359 6.905955 8.535858 10.559161 9.376768 41 42 43 41 H 0.000000 42 H 6.533443 0.000000 43 H 6.995798 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194833 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965874907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000034 0.000028 -0.000019 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2333 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2828 105. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000707 0.000000256 -0.000000216 2 9 0.000001563 0.000002734 -0.000000194 3 9 0.000002238 -0.000000333 0.000000175 4 8 -0.000000047 0.000000613 -0.000000439 5 1 -0.000000638 -0.000000370 -0.000000747 6 7 0.000000247 -0.000000638 0.000002198 7 7 -0.000000602 -0.000000534 0.000000289 8 7 0.000000392 -0.000000637 0.000001562 9 7 -0.000000086 0.000000050 -0.000000445 10 7 -0.000001770 0.000002227 0.000004847 11 6 0.000000908 0.000000257 -0.000001127 12 6 0.000001110 -0.000000212 -0.000001858 13 6 0.000001020 -0.000000355 0.000000016 14 6 -0.000001189 -0.000002641 0.000000803 15 6 0.000001488 0.000001899 0.000001633 16 6 0.000000532 0.000000384 -0.000000355 17 6 -0.000000511 -0.000000111 -0.000000462 18 6 0.000001736 0.000003144 -0.000000096 19 6 0.000001717 -0.000000815 0.000000972 20 6 -0.000000281 0.000000122 -0.000000025 21 6 0.000000344 0.000000941 -0.000001799 22 6 -0.000000863 0.000000111 0.000000220 23 6 -0.000001552 -0.000000593 -0.000000165 24 6 -0.000000925 -0.000000362 -0.000000266 25 6 -0.000000750 -0.000000604 -0.000000381 26 6 -0.000001582 -0.000000203 0.000000160 27 6 -0.000001229 -0.000000830 -0.000000669 28 6 -0.000000234 0.000000727 -0.000000308 29 6 0.000000108 -0.000000548 -0.000000489 30 6 0.000000220 0.000001008 0.000000583 31 6 0.000000781 -0.000003143 -0.000005045 32 1 -0.000000175 -0.000000143 0.000000360 33 1 0.000001277 -0.000001154 0.000000985 34 1 -0.000000193 0.000001122 -0.000000149 35 1 0.000001336 0.000001196 -0.000000037 36 1 0.000000480 -0.000001115 0.000000760 37 1 -0.000001577 0.000000634 -0.000000564 38 1 -0.000001550 0.000000530 -0.000000611 39 1 -0.000001452 0.000000198 -0.000000618 40 1 0.000000400 -0.000000398 0.000000269 41 1 0.000000136 -0.000000570 0.000000346 42 1 0.000000525 -0.000000931 0.000000477 43 1 -0.000000647 -0.000000915 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005045 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005661 RMS 0.000000475 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 DE= -3.42D-10 DEPred=-2.79D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.47D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00080 0.00233 0.00312 0.00876 0.01074 Eigenvalues --- 0.01273 0.01457 0.01533 0.01618 0.01805 Eigenvalues --- 0.01868 0.01890 0.01968 0.02085 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02230 0.02236 0.02239 0.02266 0.02377 Eigenvalues --- 0.02431 0.02451 0.02535 0.02563 0.02605 Eigenvalues --- 0.02883 0.03754 0.04789 0.05222 0.05317 Eigenvalues --- 0.05644 0.05748 0.05912 0.06601 0.07299 Eigenvalues --- 0.08361 0.08551 0.09256 0.10069 0.12477 Eigenvalues --- 0.13022 0.15433 0.15830 0.15877 0.15987 Eigenvalues --- 0.16000 0.16002 0.16009 0.16048 0.16185 Eigenvalues --- 0.16466 0.17798 0.18647 0.20557 0.21113 Eigenvalues --- 0.22028 0.22703 0.22789 0.22969 0.23770 Eigenvalues --- 0.23965 0.24180 0.24388 0.24421 0.24999 Eigenvalues --- 0.25160 0.25797 0.25919 0.26579 0.28358 Eigenvalues --- 0.29264 0.30219 0.30690 0.31825 0.32781 Eigenvalues --- 0.33305 0.33851 0.34403 0.34990 0.35096 Eigenvalues --- 0.35287 0.35339 0.35399 0.35422 0.35476 Eigenvalues --- 0.35521 0.35622 0.35779 0.35831 0.35978 Eigenvalues --- 0.36023 0.36657 0.36934 0.40457 0.42204 Eigenvalues --- 0.42762 0.43824 0.44936 0.46080 0.46374 Eigenvalues --- 0.46904 0.47732 0.48345 0.49225 0.49814 Eigenvalues --- 0.50638 0.51297 0.51979 0.52344 0.53624 Eigenvalues --- 0.55287 0.56497 0.57275 0.58936 0.60907 Eigenvalues --- 0.65051 0.67058 1.46597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.01389023D-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= 7.97102924D-04 Quartic linear search produced a step of 0.18799. Iteration 1 RMS(Cart)= 0.00015098 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55868 0.00000 -0.00000 -0.00000 -0.00000 2.55868 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55761 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00001 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79819 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98311 -0.00000 -0.00000 -0.00001 -0.00001 2.98309 R26 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R29 2.54443 -0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51542 -0.00000 -0.00000 -0.00000 -0.00000 2.51541 R32 2.79150 0.00000 0.00000 0.00000 0.00000 2.79150 R33 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03998 -0.00000 -0.00000 -0.00000 -0.00000 2.03998 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61599 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 -0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87475 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 -0.00000 0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00790 0.00000 -0.00000 0.00000 0.00000 2.00790 A23 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A24 2.12796 -0.00000 0.00000 -0.00000 0.00000 2.12796 A25 2.10689 -0.00000 -0.00000 -0.00000 -0.00000 2.10689 A26 2.03457 -0.00000 -0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 -0.00000 -0.00000 -0.00000 -0.00001 2.15091 A28 1.94379 0.00000 -0.00000 -0.00000 -0.00000 1.94379 A29 2.08142 -0.00000 -0.00000 -0.00000 -0.00000 2.08142 A30 2.10305 0.00000 0.00000 0.00001 0.00001 2.10307 A31 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 0.00000 -0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 0.00000 -0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02701 -0.00000 -0.00000 -0.00001 -0.00001 2.02700 A38 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06452 A39 2.17505 0.00000 0.00000 0.00000 0.00000 2.17505 A40 2.13979 0.00000 0.00000 0.00001 0.00001 2.13981 A41 2.05604 -0.00000 0.00000 0.00000 0.00000 2.05604 A42 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13850 -0.00000 -0.00000 0.00003 0.00003 3.13853 D5 -0.81119 0.00000 -0.00000 -0.00002 -0.00003 -0.81121 D6 1.74058 -0.00000 -0.00000 -0.00002 -0.00002 1.74056 D7 2.96188 -0.00000 -0.00000 -0.00002 -0.00002 2.96186 D8 -0.00839 0.00000 -0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 -0.00000 -0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 -0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12699 0.00000 -0.00000 0.00000 0.00000 3.12700 D14 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13231 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13019 D19 0.00771 0.00000 0.00000 -0.00000 -0.00000 0.00771 D20 -0.87471 0.00000 0.00001 0.00004 0.00004 -0.87466 D21 -3.02944 0.00000 0.00001 0.00004 0.00004 -3.02940 D22 1.18306 -0.00000 0.00001 0.00004 0.00004 1.18311 D23 2.24837 0.00000 0.00001 0.00004 0.00005 2.24842 D24 0.09363 0.00000 0.00001 0.00004 0.00005 0.09368 D25 -1.97705 -0.00000 0.00001 0.00004 0.00005 -1.97700 D26 -0.00836 -0.00000 0.00000 -0.00001 -0.00001 -0.00836 D27 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D28 0.00135 0.00000 -0.00000 0.00001 0.00001 0.00136 D29 -3.14008 0.00000 -0.00000 -0.00001 -0.00001 -3.14009 D30 1.14595 -0.00000 -0.00000 -0.00000 -0.00000 1.14595 D31 -1.35997 -0.00000 -0.00000 -0.00001 -0.00001 -1.35998 D32 -2.66815 0.00000 -0.00000 -0.00000 -0.00000 -2.66815 D33 -3.02430 -0.00000 -0.00000 -0.00000 -0.00000 -3.02430 D34 0.75297 -0.00000 -0.00000 -0.00001 -0.00001 0.75296 D35 -0.55521 0.00000 -0.00000 -0.00000 -0.00000 -0.55522 D36 -0.92810 -0.00000 -0.00000 -0.00000 -0.00000 -0.92811 D37 2.84916 -0.00000 -0.00000 -0.00001 -0.00001 2.84915 D38 1.54098 0.00000 -0.00000 -0.00000 -0.00000 1.54098 D39 -0.04136 0.00000 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0.00001 1.21945 D58 -2.06358 0.00000 -0.00000 -0.00000 -0.00000 -2.06359 D59 -0.20725 -0.00000 -0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 -0.00000 -0.00000 -0.00001 -2.56195 D61 2.31570 0.00000 0.00000 0.00001 0.00001 2.31572 D62 -0.03900 0.00000 0.00000 0.00001 0.00001 -0.03899 D63 3.13488 -0.00000 -0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 -0.00001 -0.00001 -0.02098 D66 2.92505 -0.00000 -0.00000 -0.00000 -0.00001 2.92504 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 0.00001 0.00001 0.48607 D69 0.49192 -0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46398 -0.00000 0.00000 0.00001 0.00001 -2.46397 D71 -0.26414 0.00000 0.00000 0.00000 0.00001 -0.26413 D72 2.67858 -0.00000 -0.00000 -0.00001 -0.00001 2.67858 D73 2.75122 -0.00000 -0.00001 -0.00002 -0.00002 2.75120 D74 -0.24383 -0.00000 -0.00000 -0.00001 -0.00001 -0.24384 D75 -0.10415 0.00000 0.00001 0.00001 0.00002 -0.10413 D76 3.01141 0.00000 0.00000 0.00001 0.00002 3.01143 D77 1.23205 0.00000 0.00001 0.00001 0.00002 1.23207 D78 -1.93557 0.00000 0.00001 0.00001 0.00002 -1.93556 D79 -2.69917 0.00000 0.00001 0.00002 0.00003 -2.69913 D80 0.41639 0.00000 0.00001 0.00002 0.00003 0.41642 D81 0.00623 0.00000 0.00000 -0.00001 -0.00001 0.00622 D82 -3.13553 0.00000 -0.00000 0.00001 0.00001 -3.13552 D83 3.14152 -0.00000 0.00000 -0.00003 -0.00003 3.14149 D84 -0.00024 -0.00000 0.00000 -0.00002 -0.00001 -0.00025 D85 -3.12821 -0.00000 0.00002 -0.00028 -0.00027 -3.12848 D86 0.01342 -0.00000 0.00002 -0.00028 -0.00027 0.01315 D87 0.01356 -0.00000 0.00002 -0.00030 -0.00028 0.01327 D88 -3.12800 -0.00000 0.00002 -0.00030 -0.00029 -3.12828 D89 -3.14096 -0.00000 0.00000 -0.00002 -0.00002 -3.14097 D90 0.00158 -0.00000 0.00000 -0.00004 -0.00003 0.00155 D91 0.00060 -0.00000 0.00000 -0.00001 -0.00001 0.00059 D92 -3.14005 -0.00000 0.00000 -0.00003 -0.00003 -3.14008 D93 3.14132 0.00000 -0.00000 0.00001 0.00001 3.14133 D94 -0.00006 -0.00000 -0.00000 0.00001 0.00001 -0.00004 D95 -0.00024 0.00000 -0.00000 0.00001 0.00001 -0.00023 D96 3.14157 -0.00000 -0.00000 0.00001 0.00001 3.14159 D97 -0.00054 -0.00000 -0.00000 0.00001 0.00001 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14013 0.00000 -0.00000 0.00003 0.00002 3.14015 D100 -0.00092 0.00000 -0.00000 0.00002 0.00002 -0.00091 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14116 0.00000 -0.00000 0.00001 0.00001 3.14118 D104 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 D105 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000848 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-2.140521D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709297 5.285959 7.306041 2 9 0 -1.132012 7.888717 3.767443 3 9 0 3.824107 9.716038 3.925554 4 8 0 3.137207 5.681924 4.877165 5 1 0 3.382474 5.430042 3.960851 6 7 0 5.340664 7.387229 0.975016 7 7 0 4.515213 5.989815 2.530344 8 7 0 5.004580 7.109615 3.115744 9 7 0 2.011222 7.549467 8.469803 10 7 0 -0.426688 9.364314 15.448298 11 6 0 4.736993 6.207087 1.248189 12 6 0 5.486775 7.928404 2.170762 13 6 0 4.929779 7.268113 4.558658 14 6 0 3.523752 6.994327 5.055550 15 6 0 2.376754 8.047386 4.913026 16 6 0 1.038654 7.524803 4.553879 17 6 0 0.082879 8.355030 4.103097 18 6 0 0.275909 9.786725 4.205970 19 6 0 1.551895 10.216157 4.186341 20 6 0 2.586341 9.399772 4.374126 21 6 0 3.027459 7.622844 6.287172 22 6 0 2.277741 6.933963 7.357446 23 6 0 1.070664 5.488980 8.885063 24 6 0 1.324034 6.746142 9.352991 25 6 0 0.940341 7.292945 10.667599 26 6 0 0.255298 6.518283 11.610237 27 6 0 -0.098471 7.045809 12.839127 28 6 0 0.231109 8.369207 13.147897 29 6 0 0.915523 9.152965 12.215287 30 6 0 1.264277 8.615016 10.988372 31 6 0 -0.132968 8.920102 14.420738 32 1 0 4.453401 5.489555 0.491680 33 1 0 5.923064 8.890430 2.394983 34 1 0 0.834130 6.469416 4.670624 35 1 0 -0.580791 10.405269 4.467029 36 1 0 3.631522 8.428691 6.690239 37 1 0 0.555306 4.676046 9.373819 38 1 0 -0.007070 5.490404 11.388544 39 1 0 -0.628961 6.437807 13.562610 40 1 0 1.170726 10.178730 12.454989 41 1 0 1.794260 9.215670 10.260192 42 1 0 5.267057 8.269180 4.807801 43 1 0 5.591555 6.537622 5.030706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231545 0.000000 3 F 5.960345 5.284621 0.000000 4 O 2.845198 4.932307 4.201365 0.000000 5 H 3.743070 5.144227 4.308834 0.981444 0.000000 6 N 7.595001 7.067155 4.053267 4.794795 4.071892 7 N 5.583535 6.085014 4.038437 2.738844 1.908611 8 N 5.634111 6.220086 2.973676 2.937344 2.483225 9 N 2.563000 5.666322 5.350774 4.202690 5.167489 10 N 9.353703 11.794797 12.286846 11.747773 12.725943 11 C 6.834691 6.604524 4.507148 4.000573 3.130026 12 C 6.900938 6.808767 3.006559 4.229866 3.724825 13 C 4.674244 6.144631 2.759650 2.414696 2.475890 14 C 3.357898 4.912768 2.962231 1.379725 1.914501 15 C 3.714499 3.694452 2.419572 2.484951 2.961182 16 C 3.610621 2.337243 3.599313 2.811519 3.198937 17 C 4.724752 1.343902 3.985054 4.132021 4.411702 18 C 5.649950 2.403535 3.559964 5.048457 5.356446 19 C 5.836451 3.577123 2.341170 4.852805 5.129207 20 C 5.127259 4.059249 1.353997 3.791951 4.069813 21 C 2.869961 4.870413 3.254743 2.401527 3.216548 22 C 1.744044 5.042430 4.680713 2.908278 3.875445 23 C 1.715337 6.066347 7.074334 4.513432 5.440202 24 C 2.543731 6.207737 6.672910 4.945015 5.919837 25 C 3.989907 7.229229 7.722866 6.399276 7.376645 26 C 4.707318 8.081593 9.056290 7.371509 8.335263 27 C 6.081130 9.169196 10.097946 8.701875 9.672200 28 C 6.768954 9.491148 9.988754 9.169073 10.147492 29 C 6.299564 8.783894 8.803214 8.416177 9.385186 30 C 4.983997 7.642744 7.592653 7.032620 8.001054 31 C 8.198771 10.749630 11.244591 10.595264 11.573594 32 H 7.348951 6.905320 5.481849 4.582778 3.631195 33 H 7.407195 7.256802 2.725784 4.921051 4.569555 34 H 3.018595 2.587637 4.476119 2.442737 2.842205 35 H 6.285844 2.669514 4.491254 6.025090 6.380954 36 H 3.735094 5.614763 3.055787 3.328110 4.062448 37 H 2.445280 6.678305 8.109881 5.281846 6.153179 38 H 4.433344 8.068369 9.393089 7.233340 8.164758 39 H 6.777821 9.914812 11.110781 9.496964 10.454710 40 H 7.123267 9.274709 8.944594 9.028384 9.979591 41 H 4.916997 7.244285 6.670703 6.577830 7.518983 42 H 5.272425 6.494242 2.225727 3.351860 3.511365 43 H 4.670732 6.973353 3.800994 2.603770 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184659 1.355037 0.000000 9 N 8.202642 6.631716 6.149765 0.000000 10 N 15.705002 14.236683 13.662878 7.611601 0.000000 11 C 1.353431 1.319210 2.091392 7.834764 15.436151 12 C 1.320616 2.198035 1.340118 7.204233 14.605610 13 C 3.609086 2.433099 1.453519 4.888168 12.315440 14 C 4.484004 2.892871 2.443152 3.775321 11.368026 15 C 4.972775 3.805756 3.318901 3.610014 10.981145 16 C 5.597721 4.305502 4.239007 4.034967 11.145375 17 C 6.194016 5.264350 5.171950 4.841029 11.401398 18 C 6.469033 5.932617 5.542187 5.118291 11.272178 19 C 5.715786 5.420844 4.766321 5.066584 11.466128 20 C 4.815660 4.329883 3.560369 4.530889 11.476797 21 C 5.798744 4.358205 3.772316 2.408734 9.944349 22 C 7.093826 5.403574 5.045646 1.298928 8.870311 23 C 9.187225 7.245565 7.168487 2.302758 7.767646 24 C 9.313151 7.569952 7.251330 1.377527 6.860948 25 C 10.645088 8.982916 8.578005 2.458231 5.386503 26 C 11.820488 10.043437 9.749963 3.742852 4.826563 27 C 13.055952 11.343377 10.981320 4.878060 3.505847 28 C 13.238235 11.693908 11.181087 5.072016 2.591289 29 C 12.208333 10.805619 10.183190 4.219054 3.506930 30 C 10.880795 9.433902 8.845020 2.834875 4.828224 31 C 14.597869 13.098612 12.548911 6.472235 1.157357 32 H 2.149887 2.100055 3.132747 8.594063 16.202760 33 H 2.148281 3.227063 2.129415 7.348750 14.523531 34 H 5.899893 4.284995 4.496683 4.121385 11.230688 35 H 7.507753 7.015429 6.624476 5.558448 11.031572 36 H 6.055542 4.902424 4.049972 2.562275 9.697837 37 H 10.039425 8.014986 8.054924 3.345667 7.735856 38 H 11.859079 9.958321 9.807023 4.102718 5.627154 39 H 13.963715 12.180891 11.888024 5.843204 3.487288 40 H 12.528792 11.279680 10.551749 4.847800 3.489255 41 H 10.106170 8.806831 8.110781 2.455362 5.645453 42 H 3.933637 3.308714 2.067980 4.952646 12.117682 43 H 4.151313 2.776764 2.082978 5.066557 12.358626 11 12 13 14 15 11 C 0.000000 12 C 2.091948 0.000000 13 C 3.481687 2.539346 0.000000 14 C 4.072800 3.612196 1.516170 0.000000 15 C 4.731644 4.148060 2.692727 1.563601 0.000000 16 C 5.132414 5.062403 3.899586 2.590134 1.480740 17 C 5.867277 5.754826 4.988123 3.820770 2.452038 18 C 6.439220 5.894791 5.303424 4.366664 2.817584 19 C 5.903408 4.977917 4.498854 3.876072 2.431467 20 C 4.958833 3.928391 3.173283 2.670064 1.470812 21 C 5.506199 4.804835 2.594690 1.469092 1.578585 22 C 6.625655 6.179685 3.870166 2.618189 2.687881 23 C 8.501735 8.398492 6.064311 4.790499 4.901877 24 C 8.810601 8.385140 6.021585 4.834083 4.744971 25 C 10.213665 9.657645 7.296259 6.185328 5.978928 26 C 11.294002 10.883956 8.493397 7.339846 7.189671 27 C 12.587097 12.074269 9.690144 8.585291 8.363789 28 C 12.906619 12.178417 9.852154 8.844087 8.515895 29 C 11.981614 11.103530 8.848214 7.919874 7.528646 30 C 10.617394 9.800571 7.522718 6.552117 6.202390 31 C 14.303602 13.513952 11.208082 10.236550 9.872027 32 H 1.080547 3.136106 4.464360 4.894640 5.513915 33 H 3.149957 1.079869 2.880975 4.053458 4.430302 34 H 5.197520 5.479512 4.174301 2.767267 2.220008 35 H 7.500966 6.944283 6.341651 5.369186 3.808622 36 H 5.981096 4.911001 2.752464 2.177435 2.208693 37 H 9.265876 9.315646 7.002900 5.730057 5.880670 38 H 11.218136 11.004258 8.612786 7.405086 7.358880 39 H 13.434718 13.015310 10.614149 9.482869 9.297331 40 H 12.413081 11.377943 9.217061 8.392190 7.929586 41 H 9.946228 8.985021 6.792051 5.917247 5.504214 42 H 4.147775 2.668030 1.085340 2.173876 2.900709 43 H 3.891911 3.181907 1.092883 2.117783 3.553615 16 17 18 19 20 16 C 0.000000 17 C 1.343870 0.000000 18 C 2.412283 1.448307 0.000000 19 C 2.764396 2.372494 1.346454 0.000000 20 C 2.437858 2.726217 2.348639 1.331100 0.000000 21 C 2.639936 3.738560 4.072445 3.649117 2.647981 22 C 3.121605 4.174642 4.698657 4.621208 3.882737 23 C 4.785892 5.661905 6.402824 6.682498 6.159555 24 C 4.870240 5.629421 6.069229 6.227938 5.781372 25 C 6.118905 6.704920 6.957949 7.136237 6.837824 26 C 7.170699 7.730493 8.093597 8.394622 8.130070 27 C 8.376624 8.835449 9.065549 9.361919 9.187251 28 C 8.673079 9.046025 9.053696 9.244739 9.142660 29 C 7.833470 8.193754 8.059771 8.123997 8.020994 30 C 6.530098 6.990730 6.953470 6.993855 6.790578 31 C 10.033666 10.335357 10.259614 10.452818 10.419171 32 H 5.683678 6.352539 7.050749 6.664085 5.817998 33 H 5.512099 6.108361 5.997782 4.906489 3.912820 34 H 1.081342 2.107606 3.395887 3.845488 3.427117 35 H 3.305636 2.185494 1.088432 2.159375 3.324211 36 H 3.479083 4.392220 4.390443 3.713407 2.720254 37 H 5.619686 6.445046 7.273497 7.654800 7.171863 38 H 7.207286 7.828915 8.374235 8.754133 8.438660 39 H 9.226036 9.678059 9.979015 10.341493 10.175442 40 H 8.335965 8.617620 8.306664 8.277514 8.240818 41 H 5.999332 6.448204 6.267782 6.160470 5.941974 42 H 4.300926 5.232559 5.251352 4.240208 2.941522 43 H 4.683033 5.874431 6.284342 5.528420 4.201703 21 22 23 24 25 21 C 0.000000 22 C 1.477200 0.000000 23 C 3.889918 2.424588 0.000000 24 C 3.615178 2.219692 1.365141 0.000000 25 C 4.863439 3.588121 2.539430 1.474587 0.000000 26 C 6.102455 4.727504 3.025039 2.507843 1.399269 27 C 7.282343 5.975593 4.407404 3.777097 2.419864 28 C 7.446219 6.306976 5.212706 4.269676 2.795215 29 C 6.476426 5.511644 4.953710 3.761969 2.419840 30 C 5.118056 4.127550 3.772730 2.484096 1.398464 31 C 8.821909 7.723105 6.623067 5.703596 4.229147 32 H 6.338135 7.345649 9.049409 9.481286 10.915271 33 H 5.014025 6.460819 8.788447 8.611790 9.788548 34 H 2.958769 3.085260 4.333440 4.716052 6.054188 35 H 4.906555 5.345623 6.812946 6.394545 7.102638 36 H 1.084779 2.124170 4.474052 3.904577 4.934750 37 H 4.931789 3.482920 1.079508 2.208319 2.944534 38 H 6.307112 4.853243 2.725606 2.737186 2.160209 39 H 8.228348 6.870163 5.066403 4.650822 3.402214 40 H 6.929789 6.143202 5.894755 4.629099 3.402293 41 H 4.454522 3.723691 4.037671 2.672582 2.142902 42 H 2.760813 4.149639 6.477907 6.206917 7.349199 43 H 3.054669 4.068436 6.032758 6.077612 7.347031 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782720 2.420220 1.397305 0.000000 30 C 2.408536 2.782945 2.406534 1.384319 0.000000 31 C 3.717311 2.452684 1.433932 2.453074 3.718401 32 H 11.929152 13.251450 13.649175 12.782023 11.406997 33 H 11.075720 12.195969 12.177651 11.026457 9.778880 34 H 6.963883 8.241749 8.708444 8.008121 6.685998 35 H 8.175153 9.033860 8.953334 7.990164 7.009793 36 H 6.265375 7.323525 7.298472 6.198981 4.910449 37 H 2.912972 4.248713 5.290388 5.314744 4.315658 38 H 1.083752 2.128810 3.382241 3.866398 3.397007 39 H 2.144795 1.083750 2.154533 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083873 2.145908 41 H 3.386285 3.865441 3.390986 2.144413 1.082550 42 H 8.628818 9.735898 9.743099 8.636421 7.371656 43 H 8.471496 9.675024 9.898377 8.962337 7.650796 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165144 0.000000 34 H 10.099795 5.614519 6.077590 0.000000 35 H 10.073856 8.081506 6.992013 4.187409 0.000000 36 H 8.612402 6.909135 4.890153 3.967745 5.156850 37 H 6.630017 9.733927 9.761046 5.041227 7.628323 38 H 4.579616 11.774441 11.296495 6.840799 8.508374 39 H 2.672861 14.056272 13.178023 9.011606 9.923339 40 H 2.673562 13.262167 11.200364 8.629522 8.180870 41 H 4.594748 10.787900 8.889000 6.301352 6.373127 42 H 11.045022 5.197812 2.576430 4.786314 6.235088 43 H 11.252514 4.795477 3.548611 4.771520 7.305770 36 37 38 39 40 36 H 0.000000 37 H 5.545002 0.000000 38 H 6.629249 2.244674 0.000000 39 H 8.327353 4.695983 2.451710 0.000000 40 H 6.507725 6.336552 4.950243 4.296534 0.000000 41 H 4.091385 4.788408 4.289006 4.949191 2.476573 42 H 2.498798 7.480623 8.879424 10.712778 8.882893 43 H 3.189345 6.905932 8.536004 10.559269 9.376640 41 42 43 41 H 0.000000 42 H 6.533355 0.000000 43 H 6.995635 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194837 0.0637208 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8961553437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000218 -0.000162 0.000107 Rot= 1.000000 0.000003 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2074 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2465 1663. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001217 -0.000000821 -0.000000224 2 9 0.000001176 0.000002253 -0.000000191 3 9 0.000002212 -0.000000165 0.000000158 4 8 0.000000269 0.000000217 -0.000001927 5 1 -0.000000747 0.000000360 0.000000807 6 7 0.000001078 0.000000275 0.000000489 7 7 -0.000000268 -0.000000239 -0.000000001 8 7 0.000000594 -0.000000463 0.000001041 9 7 -0.000000392 0.000000144 0.000000083 10 7 -0.000001366 0.000001353 0.000003338 11 6 0.000000109 -0.000000727 0.000000599 12 6 0.000000427 -0.000000925 -0.000000665 13 6 0.000000300 -0.000000474 -0.000000337 14 6 -0.000001489 -0.000002077 0.000000817 15 6 0.000001641 0.000001288 0.000000290 16 6 0.000000046 0.000001367 -0.000000231 17 6 0.000000078 -0.000000319 -0.000000520 18 6 0.000002052 0.000002573 0.000000469 19 6 0.000001758 0.000001008 0.000000175 20 6 -0.000000640 -0.000000904 0.000000715 21 6 0.000000785 0.000000358 -0.000000673 22 6 -0.000000617 -0.000000138 0.000000304 23 6 -0.000001012 0.000000399 -0.000001300 24 6 -0.000000624 -0.000000070 0.000000130 25 6 -0.000000495 0.000000006 -0.000000326 26 6 -0.000001060 -0.000000042 -0.000000981 27 6 -0.000001392 0.000000314 0.000000543 28 6 -0.000000572 -0.000000049 0.000000068 29 6 -0.000000062 0.000000236 0.000000456 30 6 -0.000000166 -0.000000722 -0.000000073 31 6 0.000000540 -0.000002207 -0.000004000 32 1 -0.000000073 -0.000000089 0.000000118 33 1 0.000001232 -0.000000991 0.000001233 34 1 -0.000000164 0.000000897 -0.000000426 35 1 0.000001480 0.000001229 -0.000000035 36 1 0.000000293 -0.000000729 0.000000758 37 1 -0.000001624 0.000000554 -0.000000671 38 1 -0.000001480 0.000000388 -0.000000607 39 1 -0.000001317 0.000000297 -0.000000681 40 1 0.000000274 -0.000000689 0.000000248 41 1 0.000000241 -0.000000443 0.000000086 42 1 0.000000409 -0.000000961 0.000000647 43 1 -0.000000220 -0.000001271 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004000 RMS 0.000000986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003883 RMS 0.000000366 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 DE= -2.01D-10 DEPred=-2.14D-10 R= 9.37D-01 Trust test= 9.37D-01 RLast= 5.80D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00244 0.00308 0.00859 0.01074 Eigenvalues --- 0.01279 0.01454 0.01531 0.01624 0.01805 Eigenvalues --- 0.01869 0.01890 0.01971 0.02087 0.02097 Eigenvalues --- 0.02119 0.02170 0.02176 0.02205 0.02209 Eigenvalues --- 0.02229 0.02236 0.02239 0.02240 0.02371 Eigenvalues --- 0.02431 0.02461 0.02535 0.02566 0.02605 Eigenvalues --- 0.02860 0.03758 0.04590 0.05255 0.05351 Eigenvalues --- 0.05654 0.05749 0.05926 0.06591 0.07310 Eigenvalues --- 0.08405 0.08532 0.09218 0.10184 0.12465 Eigenvalues --- 0.13028 0.15083 0.15843 0.15931 0.15987 Eigenvalues --- 0.15994 0.16000 0.16002 0.16014 0.16177 Eigenvalues --- 0.16622 0.17793 0.18694 0.20440 0.21106 Eigenvalues --- 0.22039 0.22682 0.22793 0.22971 0.23794 Eigenvalues --- 0.23981 0.24114 0.24394 0.24418 0.25000 Eigenvalues --- 0.25157 0.25649 0.25912 0.26663 0.28643 Eigenvalues --- 0.29059 0.30157 0.30802 0.31901 0.32694 Eigenvalues --- 0.33300 0.33927 0.34371 0.34996 0.35112 Eigenvalues --- 0.35269 0.35331 0.35408 0.35419 0.35475 Eigenvalues --- 0.35538 0.35617 0.35777 0.35833 0.35974 Eigenvalues --- 0.36050 0.36683 0.36991 0.40463 0.42213 Eigenvalues --- 0.42764 0.43784 0.44431 0.46028 0.46418 Eigenvalues --- 0.46923 0.47870 0.48396 0.49314 0.49877 Eigenvalues --- 0.51027 0.51376 0.52058 0.52501 0.53646 Eigenvalues --- 0.55730 0.56549 0.57909 0.59399 0.61131 Eigenvalues --- 0.65135 0.67100 1.34721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.31256332D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84879 0.15121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55868 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55761 0.00000 0.00000 0.00000 0.00000 2.55761 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49295 R11 2.53246 0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79819 -0.00000 -0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 -0.00000 -0.00000 2.53955 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73690 R29 2.54443 -0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 0.00000 2.51541 R32 2.79150 0.00000 -0.00000 0.00000 0.00000 2.79150 R33 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03998 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64424 R38 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 -0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 0.00000 1.99848 A10 2.15889 0.00000 -0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 -0.00000 0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 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0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 -0.00000 0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 -0.00000 0.00000 2.10893 A62 2.10110 -0.00000 -0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 -0.00000 -0.00000 0.00000 0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A66 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 -0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 -0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 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0.00000 0.00001 2.67858 D73 2.75120 -0.00000 0.00000 -0.00000 -0.00000 2.75120 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10413 0.00000 -0.00000 0.00001 0.00001 -0.10412 D76 3.01143 0.00000 -0.00000 0.00001 0.00000 3.01143 D77 1.23207 0.00000 -0.00000 0.00001 0.00001 1.23208 D78 -1.93556 0.00000 -0.00000 0.00001 0.00000 -1.93555 D79 -2.69913 0.00000 -0.00000 0.00001 0.00001 -2.69913 D80 0.41642 -0.00000 -0.00000 0.00001 0.00000 0.41643 D81 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 -0.00000 0.00000 -0.00000 -3.13552 D83 3.14149 0.00000 0.00000 0.00000 0.00001 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12848 -0.00000 0.00004 0.00000 0.00004 -3.12844 D86 0.01315 0.00000 0.00004 0.00000 0.00004 0.01319 D87 0.01327 0.00000 0.00004 0.00000 0.00005 0.01332 D88 -3.12828 0.00000 0.00004 0.00000 0.00005 -3.12824 D89 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D90 0.00155 0.00000 0.00001 0.00000 0.00001 0.00155 D91 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00000 0.00001 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00005 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.852464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709290 5.285955 7.306039 2 9 0 -1.132007 7.888746 3.767450 3 9 0 3.824125 9.716031 3.925559 4 8 0 3.137199 5.681922 4.877155 5 1 0 3.382468 5.430045 3.960841 6 7 0 5.340654 7.387225 0.975014 7 7 0 4.515210 5.989808 2.530343 8 7 0 5.004578 7.109609 3.115742 9 7 0 2.011224 7.549462 8.469803 10 7 0 -0.426698 9.364319 15.448291 11 6 0 4.736987 6.207082 1.248187 12 6 0 5.486767 7.928400 2.170759 13 6 0 4.929780 7.268103 4.558656 14 6 0 3.523751 6.994321 5.055550 15 6 0 2.376761 8.047389 4.913030 16 6 0 1.038657 7.524816 4.553884 17 6 0 0.082888 8.355050 4.103104 18 6 0 0.275928 9.786743 4.205978 19 6 0 1.551917 10.216169 4.186349 20 6 0 2.586355 9.399773 4.374133 21 6 0 3.027464 7.622836 6.287174 22 6 0 2.277740 6.933958 7.357446 23 6 0 1.070656 5.488979 8.885060 24 6 0 1.324033 6.746138 9.352991 25 6 0 0.940340 7.292942 10.667598 26 6 0 0.255337 6.518265 11.610255 27 6 0 -0.098434 7.045793 12.839144 28 6 0 0.231103 8.369206 13.147893 29 6 0 0.915477 9.152978 12.215266 30 6 0 1.264234 8.615027 10.988353 31 6 0 -0.132977 8.920103 14.420732 32 1 0 4.453394 5.489549 0.491680 33 1 0 5.923056 8.890425 2.394982 34 1 0 0.834126 6.469431 4.670629 35 1 0 -0.580770 10.405292 4.467034 36 1 0 3.631533 8.428677 6.690246 37 1 0 0.555290 4.676049 9.373814 38 1 0 -0.006993 5.490374 11.388578 39 1 0 -0.628891 6.437780 13.562641 40 1 0 1.170647 10.178755 12.454953 41 1 0 1.794186 9.215692 10.260159 42 1 0 5.267061 8.269168 4.807803 43 1 0 5.591552 6.537608 5.030702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231549 0.000000 3 F 5.960347 5.284620 0.000000 4 O 2.845204 4.932305 4.201361 0.000000 5 H 3.743078 5.144229 4.308826 0.981444 0.000000 6 N 7.595000 7.067147 4.053260 4.794787 4.071880 7 N 5.583536 6.085019 4.038436 2.738839 1.908603 8 N 5.634112 6.220084 2.973669 2.937340 2.483217 9 N 2.563001 5.666316 5.350774 4.202695 5.167493 10 N 9.353704 11.794780 12.286845 11.747780 12.725949 11 C 6.834690 6.604526 4.507146 4.000565 3.130015 12 C 6.900938 6.808757 3.006548 4.229860 3.724815 13 C 4.674246 6.144629 2.759644 2.414696 2.475886 14 C 3.357899 4.912767 2.962230 1.379724 1.914499 15 C 3.714502 3.694452 2.419572 2.484952 2.961182 16 C 3.610624 2.337243 3.599312 2.811519 3.198939 17 C 4.724756 1.343901 3.985053 4.132019 4.411703 18 C 5.649956 2.403535 3.559963 5.048456 5.356445 19 C 5.836458 3.577124 2.341170 4.852806 5.129205 20 C 5.127262 4.059246 1.353998 3.791949 4.069809 21 C 2.869962 4.870412 3.254744 2.401529 3.216549 22 C 1.744045 5.042427 4.680714 2.908283 3.875449 23 C 1.715337 6.066345 7.074334 4.513438 5.440210 24 C 2.543732 6.207733 6.672911 4.945021 5.919843 25 C 3.989908 7.229222 7.722867 6.399282 7.376650 26 C 4.707318 8.081616 9.056296 7.371515 8.335269 27 C 6.081130 9.169213 10.097951 8.701880 9.672207 28 C 6.768954 9.491134 9.988753 9.169078 10.147498 29 C 6.299565 8.783852 8.803209 8.416183 9.385191 30 C 4.983998 7.642701 7.592648 7.032627 8.001060 31 C 8.198771 10.749613 11.244591 10.595269 11.573599 32 H 7.348949 6.905326 5.481849 4.582769 3.631185 33 H 7.407193 7.256786 2.725767 4.921044 4.569544 34 H 3.018594 2.587638 4.476118 2.442737 2.842212 35 H 6.285852 2.669509 4.491255 6.025090 6.380953 36 H 3.735093 5.614764 3.055792 3.328111 4.062447 37 H 2.445280 6.678302 8.109882 5.281853 6.153188 38 H 4.433344 8.068422 9.393098 7.233344 8.164764 39 H 6.777821 9.914847 11.110788 9.496969 10.454716 40 H 7.123268 9.274646 8.944586 9.028391 9.979596 41 H 4.916997 7.244215 6.670692 6.577837 7.518987 42 H 5.272425 6.494238 2.225721 3.351859 3.511360 43 H 4.670734 6.973351 3.800989 2.603771 2.692833 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202640 6.631716 6.149765 0.000000 10 N 15.705000 14.236684 13.662878 7.611601 0.000000 11 C 1.353431 1.319210 2.091392 7.834763 15.436151 12 C 1.320615 2.198035 1.340119 7.204232 14.605609 13 C 3.609086 2.433097 1.453519 4.888170 12.315443 14 C 4.484003 2.892872 2.443152 3.775321 11.368026 15 C 4.972771 3.805759 3.318900 3.610012 10.981139 16 C 5.597716 4.305507 4.239006 4.034962 11.145365 17 C 6.194008 5.264354 5.171947 4.841024 11.401385 18 C 6.469024 5.932620 5.542183 5.118289 11.272166 19 C 5.715779 5.420847 4.766317 5.066584 11.466121 20 C 4.815654 4.329885 3.560365 4.530888 11.476791 21 C 5.798742 4.358205 3.772315 2.408734 9.944349 22 C 7.093824 5.403575 5.045647 1.298928 8.870311 23 C 9.187223 7.245565 7.168487 2.302758 7.767647 24 C 9.313149 7.569952 7.251330 1.377527 6.860949 25 C 10.645086 8.982916 8.578005 2.458231 5.386504 26 C 11.820486 10.043435 9.749960 3.742852 4.826564 27 C 13.055950 11.343377 10.981317 4.878060 3.505848 28 C 13.238233 11.693909 11.181087 5.072015 2.591290 29 C 12.208331 10.805622 10.183194 4.219054 3.506929 30 C 10.880794 9.433905 8.845024 2.834875 4.828223 31 C 14.597867 13.098612 12.548911 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594061 16.202758 33 H 2.148281 3.227062 2.129414 7.348746 14.523527 34 H 5.899891 4.285002 4.496684 4.121377 11.230675 35 H 7.507743 7.015432 6.624471 5.558449 11.031563 36 H 6.055543 4.902424 4.049971 2.562274 9.697836 37 H 10.039424 8.014988 8.054926 3.345666 7.735855 38 H 11.859077 9.958318 9.807017 4.102717 5.627155 39 H 13.963713 12.180889 11.888020 5.843204 3.487290 40 H 12.528791 11.279684 10.551755 4.847801 3.489254 41 H 10.106169 8.806836 8.110788 2.455362 5.645453 42 H 3.933639 3.308714 2.067981 4.952645 12.117683 43 H 4.151314 2.776759 2.082977 5.066559 12.358633 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481687 2.539347 0.000000 14 C 4.072799 3.612195 1.516171 0.000000 15 C 4.731645 4.148054 2.692726 1.563602 0.000000 16 C 5.132416 5.062396 3.899585 2.590133 1.480740 17 C 5.867278 5.754816 4.988120 3.820769 2.452038 18 C 6.439220 5.894778 5.303420 4.366663 2.817583 19 C 5.903409 4.977905 4.498851 3.876073 2.431468 20 C 4.958834 3.928383 3.173280 2.670064 1.470810 21 C 5.506198 4.804833 2.594689 1.469092 1.578585 22 C 6.625654 6.179684 3.870167 2.618190 2.687881 23 C 8.501734 8.398491 6.064313 4.790499 4.901877 24 C 8.810600 8.385139 6.021586 4.834083 4.744970 25 C 10.213664 9.657644 7.296261 6.185328 5.978926 26 C 11.294001 10.883953 8.493392 7.339845 7.189679 27 C 12.587096 12.074266 9.690140 8.585290 8.363795 28 C 12.906618 12.178416 9.852157 8.844087 8.515891 29 C 11.981613 11.103532 8.848223 7.919876 7.528634 30 C 10.617393 9.800572 7.522728 6.552119 6.202377 31 C 14.303600 13.513951 11.208084 10.236550 9.872022 32 H 1.080547 3.136106 4.464359 4.894638 5.513918 33 H 3.149957 1.079869 2.880975 4.053455 4.430292 34 H 5.197524 5.479508 4.174301 2.767265 2.220007 35 H 7.500965 6.944270 6.341648 5.369187 3.808623 36 H 5.981097 4.911002 2.752463 2.177436 2.208694 37 H 9.265876 9.315646 7.002903 5.730057 5.880671 38 H 11.218135 11.004252 8.612774 7.405084 7.358895 39 H 13.434717 13.015307 10.614141 9.482868 9.297341 40 H 12.413080 11.377946 9.217075 8.392192 7.929567 41 H 9.946227 8.985025 6.792067 5.917249 5.504190 42 H 4.147776 2.668033 1.085340 2.173877 2.900705 43 H 3.891908 3.181911 1.092883 2.117783 3.553613 16 17 18 19 20 16 C 0.000000 17 C 1.343870 0.000000 18 C 2.412283 1.448307 0.000000 19 C 2.764398 2.372496 1.346454 0.000000 20 C 2.437857 2.726216 2.348637 1.331100 0.000000 21 C 2.639935 3.738560 4.072447 3.649120 2.647982 22 C 3.121603 4.174641 4.698658 4.621210 3.882737 23 C 4.785890 5.661904 6.402826 6.682501 6.159555 24 C 4.870236 5.629418 6.069229 6.227940 5.781372 25 C 6.118900 6.704915 6.957947 7.136237 6.837822 26 C 7.170711 7.730513 8.093620 8.394641 8.130080 27 C 8.376632 8.835464 9.065567 9.361934 9.187259 28 C 8.673070 9.046015 9.053688 9.244734 9.142656 29 C 7.833445 8.193721 8.059737 8.123973 8.020979 30 C 6.530072 6.990695 6.953436 6.993831 6.790562 31 C 10.033656 10.335344 10.259604 10.452811 10.419166 32 H 5.683682 6.352543 7.050753 6.664089 5.818001 33 H 5.512087 6.108345 5.997762 4.906470 3.912806 34 H 1.081342 2.107606 3.395887 3.845490 3.427116 35 H 3.305636 2.185493 1.088432 2.159376 3.324211 36 H 3.479082 4.392222 4.390446 3.713413 2.720258 37 H 5.619683 6.445045 7.273498 7.654802 7.171862 38 H 7.207315 7.828958 8.374281 8.754168 8.438679 39 H 9.226053 9.678088 9.979048 10.341518 10.175455 40 H 8.335928 8.617569 8.306610 8.277474 8.240794 41 H 5.999288 6.448145 6.267720 6.160424 5.941946 42 H 4.300923 5.232555 5.251346 4.240202 2.941517 43 H 4.683032 5.874429 6.284339 5.528417 4.201700 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424587 0.000000 24 C 3.615178 2.219692 1.365141 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102455 4.727504 3.025039 2.507843 1.399269 27 C 7.282343 5.975593 4.407405 3.777097 2.419864 28 C 7.446219 6.306975 5.212706 4.269676 2.795215 29 C 6.476426 5.511644 4.953710 3.761969 2.419841 30 C 5.118057 4.127550 3.772730 2.484096 1.398464 31 C 8.821908 7.723104 6.623067 5.703596 4.229146 32 H 6.338134 7.345648 9.049406 9.481284 10.915269 33 H 5.014020 6.460816 8.788443 8.611787 9.788544 34 H 2.958765 3.085254 4.333435 4.716046 6.054180 35 H 4.906559 5.345626 6.812950 6.394548 7.102640 36 H 1.084779 2.124169 4.474050 3.904575 4.934749 37 H 4.931790 3.482920 1.079508 2.208318 2.944532 38 H 6.307111 4.853243 2.725607 2.737187 2.160209 39 H 8.228348 6.870163 5.066404 4.650822 3.402214 40 H 6.929790 6.143202 5.894755 4.629099 3.402293 41 H 4.454523 3.723691 4.037670 2.672582 2.142902 42 H 2.760811 4.149639 6.477907 6.206917 7.349199 43 H 3.054667 4.068438 6.032761 6.077614 7.347034 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408536 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929151 13.251449 13.649173 12.782020 11.406994 33 H 11.075714 12.195963 12.177648 11.026457 9.778880 34 H 6.963892 8.241753 8.708432 8.008095 6.685971 35 H 8.175185 9.033886 8.953329 7.990127 7.009756 36 H 6.265370 7.323521 7.298471 6.198985 4.910454 37 H 2.912971 4.248712 5.290386 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397007 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386285 3.865441 3.390985 2.144413 1.082550 42 H 8.628811 9.735892 9.743099 8.636429 7.371664 43 H 8.471487 9.675017 9.898383 8.962355 7.650815 31 32 33 34 35 31 C 0.000000 32 H 15.060611 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099782 5.614524 6.077581 0.000000 35 H 10.073848 8.081508 6.991994 4.187408 0.000000 36 H 8.612401 6.909136 4.890152 3.967743 5.156857 37 H 6.630014 9.733925 9.761044 5.041222 7.628325 38 H 4.579615 11.774440 11.296487 6.840824 8.508432 39 H 2.672859 14.056272 13.178015 9.011620 9.923383 40 H 2.673562 13.262164 11.200366 8.629486 8.180808 41 H 4.594748 10.787896 8.889003 6.301310 6.373057 42 H 11.045023 5.197813 2.576431 4.786312 6.235084 43 H 11.252520 4.795472 3.548614 4.771520 7.305769 36 37 38 39 40 36 H 0.000000 37 H 5.545000 0.000000 38 H 6.629240 2.244674 0.000000 39 H 8.327346 4.695982 2.451710 0.000000 40 H 6.507732 6.336549 4.950244 4.296534 0.000000 41 H 4.091395 4.788406 4.289006 4.949191 2.476573 42 H 2.498797 7.480624 8.879411 10.712768 8.882907 43 H 3.189342 6.905937 8.535983 10.559255 9.376666 41 42 43 41 H 0.000000 42 H 6.533372 0.000000 43 H 6.995666 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194840 0.0637208 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964585243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000033 0.000025 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2317 1535. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001163 -0.000000325 -0.000000348 2 9 0.000000692 0.000001993 -0.000000359 3 9 0.000001631 -0.000000149 0.000000406 4 8 -0.000000133 0.000000158 -0.000000921 5 1 -0.000000627 -0.000000051 0.000000253 6 7 0.000000961 -0.000000143 0.000000271 7 7 -0.000000098 -0.000000239 -0.000000064 8 7 0.000000563 -0.000000451 0.000000604 9 7 -0.000000342 -0.000000141 -0.000000006 10 7 -0.000000449 -0.000000250 -0.000000016 11 6 0.000000037 -0.000000540 0.000000440 12 6 0.000000596 -0.000000918 0.000000270 13 6 0.000000005 -0.000000621 0.000000143 14 6 -0.000000797 -0.000001316 0.000000184 15 6 0.000001243 0.000000760 0.000000480 16 6 -0.000000134 0.000001234 -0.000000242 17 6 0.000000775 0.000000522 -0.000000196 18 6 0.000001721 0.000002033 0.000000141 19 6 0.000001501 0.000000590 0.000000304 20 6 0.000000460 0.000000005 0.000000384 21 6 0.000000387 0.000000020 -0.000000393 22 6 -0.000000510 -0.000000171 0.000000205 23 6 -0.000000914 0.000000381 -0.000000909 24 6 -0.000000809 0.000000043 -0.000000012 25 6 -0.000000555 0.000000113 -0.000000287 26 6 -0.000000944 0.000000106 -0.000000862 27 6 -0.000001197 0.000000381 0.000000130 28 6 -0.000000650 -0.000000302 0.000000027 29 6 -0.000000094 -0.000000019 0.000000389 30 6 -0.000000223 -0.000000860 -0.000000197 31 6 -0.000000394 -0.000000246 -0.000000337 32 1 -0.000000033 0.000000002 -0.000000010 33 1 0.000001209 -0.000000931 0.000000957 34 1 -0.000000170 0.000000870 -0.000000434 35 1 0.000001575 0.000001463 0.000000088 36 1 0.000000425 -0.000000582 0.000000596 37 1 -0.000001643 0.000000354 -0.000000689 38 1 -0.000001574 0.000000240 -0.000000652 39 1 -0.000001419 0.000000232 -0.000000615 40 1 0.000000338 -0.000000572 0.000000295 41 1 0.000000305 -0.000000380 0.000000112 42 1 0.000000504 -0.000000977 0.000000581 43 1 -0.000000056 -0.000001315 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000701 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 0.000000130 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 26 DE= -3.77D-11 DEPred=-3.85D-11 R= 9.80D-01 Trust test= 9.80D-01 RLast= 9.55D-05 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00240 0.00327 0.00832 0.01078 Eigenvalues --- 0.01276 0.01456 0.01532 0.01653 0.01805 Eigenvalues --- 0.01869 0.01891 0.01966 0.02087 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02231 0.02237 0.02239 0.02248 0.02386 Eigenvalues --- 0.02429 0.02458 0.02535 0.02568 0.02606 Eigenvalues --- 0.02861 0.03763 0.04360 0.05280 0.05402 Eigenvalues --- 0.05687 0.05734 0.05947 0.06570 0.07335 Eigenvalues --- 0.08466 0.08571 0.09195 0.10198 0.12521 Eigenvalues --- 0.13075 0.14799 0.15840 0.15948 0.15977 Eigenvalues --- 0.15993 0.16000 0.16002 0.16012 0.16161 Eigenvalues --- 0.16694 0.17786 0.18867 0.20287 0.21126 Eigenvalues --- 0.22051 0.22655 0.22798 0.22939 0.23823 Eigenvalues --- 0.23995 0.24140 0.24411 0.24502 0.25000 Eigenvalues --- 0.25177 0.25653 0.25920 0.26747 0.28448 Eigenvalues --- 0.29518 0.30070 0.31105 0.32007 0.32690 Eigenvalues --- 0.33292 0.34086 0.34417 0.35000 0.35117 Eigenvalues --- 0.35260 0.35328 0.35408 0.35416 0.35475 Eigenvalues --- 0.35540 0.35625 0.35784 0.35835 0.35971 Eigenvalues --- 0.36075 0.36576 0.36845 0.40361 0.42226 Eigenvalues --- 0.42765 0.43833 0.44499 0.46035 0.46534 Eigenvalues --- 0.46918 0.47931 0.48397 0.49321 0.49859 Eigenvalues --- 0.51015 0.51496 0.52177 0.52870 0.53511 Eigenvalues --- 0.56157 0.56647 0.58091 0.59648 0.61773 Eigenvalues --- 0.65189 0.67066 1.33234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.07059712D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38031 0.61969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55761 0.00000 -0.00000 0.00000 0.00000 2.55761 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79819 R24 2.77943 -0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 -0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 -0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 -0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 -0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 -0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 0.00000 1.93197 A16 1.88858 0.00000 -0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 -0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 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0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 -0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 -0.00000 -0.00000 0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 -0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 -0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 0.00000 -0.00000 2.09273 A72 2.09955 0.00000 -0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 -0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 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0.00000 -0.00001 -0.00000 -0.92811 D37 2.84915 -0.00000 0.00000 -0.00000 -0.00000 2.84914 D38 1.54098 0.00000 -0.00000 -0.00000 -0.00000 1.54098 D39 -0.04136 0.00000 -0.00000 0.00001 0.00000 -0.04136 D40 -2.56472 0.00000 -0.00000 0.00001 0.00000 -2.56472 D41 2.45215 0.00000 -0.00000 0.00000 0.00000 2.45215 D42 -0.07121 0.00000 -0.00000 0.00001 0.00000 -0.07121 D43 0.09876 -0.00000 0.00000 -0.00000 -0.00000 0.09876 D44 2.66944 -0.00000 0.00000 -0.00000 -0.00000 2.66944 D45 -2.35802 -0.00000 0.00000 -0.00000 -0.00000 -2.35802 D46 0.21266 -0.00000 0.00000 -0.00001 -0.00000 0.21265 D47 -2.86458 0.00000 -0.00000 0.00000 0.00000 -2.86458 D48 0.29112 -0.00000 -0.00000 0.00000 -0.00000 0.29112 D49 -0.27050 0.00000 -0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 -0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 0.00000 -0.00000 0.00000 -0.00000 2.30470 D52 -0.82277 -0.00000 -0.00000 0.00000 -0.00000 -0.82277 D53 0.05473 -0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 -0.00000 0.00000 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2.67858 D73 2.75120 -0.00000 0.00000 -0.00000 -0.00000 2.75120 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10412 0.00000 -0.00000 0.00001 0.00000 -0.10412 D76 3.01143 0.00000 -0.00000 0.00001 0.00000 3.01143 D77 1.23208 0.00000 -0.00000 0.00001 0.00000 1.23208 D78 -1.93555 0.00000 -0.00000 0.00001 0.00000 -1.93555 D79 -2.69913 -0.00000 -0.00000 0.00001 0.00000 -2.69912 D80 0.41643 0.00000 -0.00000 0.00001 0.00000 0.41643 D81 0.00623 0.00000 -0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D84 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D85 -3.12844 -0.00000 -0.00003 -0.00000 -0.00003 -3.12847 D86 0.01319 -0.00000 -0.00003 -0.00000 -0.00003 0.01316 D87 0.01332 -0.00000 -0.00003 -0.00000 -0.00003 0.01329 D88 -3.12824 -0.00000 -0.00003 -0.00000 -0.00003 -3.12827 D89 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D91 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D94 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.422952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709300 5.285952 7.306043 2 9 0 -1.132011 7.888733 3.767457 3 9 0 3.824115 9.716031 3.925548 4 8 0 3.137205 5.681923 4.877154 5 1 0 3.382474 5.430048 3.960839 6 7 0 5.340656 7.387227 0.975012 7 7 0 4.515214 5.989811 2.530343 8 7 0 5.004578 7.109614 3.115741 9 7 0 2.011223 7.549463 8.469802 10 7 0 -0.426697 9.364321 15.448291 11 6 0 4.736992 6.207082 1.248188 12 6 0 5.486767 7.928404 2.170756 13 6 0 4.929779 7.268111 4.558655 14 6 0 3.523752 6.994323 5.055549 15 6 0 2.376759 8.047388 4.913031 16 6 0 1.038655 7.524810 4.553887 17 6 0 0.082883 8.355041 4.103108 18 6 0 0.275919 9.786735 4.205981 19 6 0 1.551907 10.216163 4.186347 20 6 0 2.586348 9.399771 4.374130 21 6 0 3.027464 7.622838 6.287173 22 6 0 2.277743 6.933958 7.357447 23 6 0 1.070664 5.488977 8.885063 24 6 0 1.324035 6.746138 9.352991 25 6 0 0.940340 7.292943 10.667598 26 6 0 0.255311 6.518276 11.610243 27 6 0 -0.098459 7.045804 12.839132 28 6 0 0.231103 8.369207 13.147893 29 6 0 0.915502 9.152971 12.215276 30 6 0 1.264259 8.615019 10.988363 31 6 0 -0.132976 8.920104 14.420732 32 1 0 4.453401 5.489546 0.491682 33 1 0 5.923053 8.890431 2.394979 34 1 0 0.834129 6.469424 4.670633 35 1 0 -0.580780 10.405281 4.467039 36 1 0 3.631532 8.428679 6.690246 37 1 0 0.555303 4.676045 9.373819 38 1 0 -0.007041 5.490392 11.388557 39 1 0 -0.628936 6.437798 13.562621 40 1 0 1.170692 10.178741 12.454971 41 1 0 1.794231 9.215677 10.260177 42 1 0 5.267055 8.269177 4.807800 43 1 0 5.591555 6.537620 5.030702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231549 0.000000 3 F 5.960351 5.284618 0.000000 4 O 2.845207 4.932306 4.201360 0.000000 5 H 3.743081 5.144231 4.308822 0.981443 0.000000 6 N 7.595001 7.067155 4.053257 4.794786 4.071878 7 N 5.583536 6.085023 4.038432 2.738837 1.908600 8 N 5.634113 6.220087 2.973666 2.937339 2.483215 9 N 2.563001 5.666310 5.350779 4.202697 5.167494 10 N 9.353704 11.794775 12.286850 11.747782 12.725951 11 C 6.834691 6.604533 4.507142 4.000563 3.130012 12 C 6.900940 6.808762 3.006546 4.229859 3.724813 13 C 4.674246 6.144629 2.759643 2.414696 2.475886 14 C 3.357900 4.912767 2.962231 1.379724 1.914499 15 C 3.714503 3.694452 2.419572 2.484952 2.961182 16 C 3.610625 2.337243 3.599311 2.811520 3.198941 17 C 4.724757 1.343901 3.985052 4.132020 4.411703 18 C 5.649957 2.403535 3.559962 5.048457 5.356445 19 C 5.836459 3.577123 2.341170 4.852805 5.129204 20 C 5.127264 4.059246 1.353998 3.791949 4.069808 21 C 2.869963 4.870411 3.254748 2.401530 3.216549 22 C 1.744045 5.042424 4.680718 2.908285 3.875451 23 C 1.715337 6.066341 7.074338 4.513441 5.440213 24 C 2.543732 6.207727 6.672915 4.945023 5.919845 25 C 3.989908 7.229215 7.722871 6.399284 7.376653 26 C 4.707319 8.081591 9.056298 7.371518 8.335272 27 C 6.081131 9.169190 10.097954 8.701884 9.672210 28 C 6.768955 9.491128 9.988759 9.169081 10.147500 29 C 6.299565 8.783863 8.803218 8.416185 9.385192 30 C 4.983998 7.642714 7.592657 7.032628 8.001061 31 C 8.198771 10.749607 11.244596 10.595271 11.573601 32 H 7.348949 6.905333 5.481844 4.582766 3.631181 33 H 7.407194 7.256792 2.725767 4.921044 4.569542 34 H 3.018595 2.587638 4.476117 2.442738 2.842213 35 H 6.285852 2.669510 4.491255 6.025090 6.380954 36 H 3.735092 5.614764 3.055800 3.328112 4.062447 37 H 2.445280 6.678300 8.109885 5.281856 6.153191 38 H 4.433345 8.068381 9.393097 7.233349 8.164769 39 H 6.777822 9.914814 11.110789 9.496973 10.454721 40 H 7.123268 9.274669 8.944596 9.028392 9.979596 41 H 4.916997 7.244245 6.670705 6.577836 7.518987 42 H 5.272425 6.494236 2.225721 3.351859 3.511360 43 H 4.670734 6.973352 3.800988 2.603773 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202641 6.631716 6.149765 0.000000 10 N 15.705001 14.236684 13.662878 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834763 15.436151 12 C 1.320615 2.198035 1.340119 7.204234 14.605610 13 C 3.609086 2.433097 1.453519 4.888170 12.315442 14 C 4.484004 2.892871 2.443152 3.775322 11.368027 15 C 4.972775 3.805760 3.318901 3.610010 10.981138 16 C 5.597721 4.305509 4.239009 4.034958 11.145362 17 C 6.194015 5.264357 5.171950 4.841020 11.401381 18 C 6.469031 5.932623 5.542185 5.118285 11.272162 19 C 5.715783 5.420848 4.766317 5.066581 11.466119 20 C 4.815657 4.329885 3.560365 4.530888 11.476791 21 C 5.798743 4.358204 3.772315 2.408734 9.944348 22 C 7.093826 5.403575 5.045647 1.298928 8.870311 23 C 9.187224 7.245565 7.168488 2.302758 7.767648 24 C 9.313151 7.569952 7.251331 1.377527 6.860949 25 C 10.645088 8.982916 8.578006 2.458231 5.386504 26 C 11.820488 10.043437 9.749963 3.742852 4.826564 27 C 13.055952 11.343378 10.981320 4.878060 3.505848 28 C 13.238234 11.693908 11.181087 5.072015 2.591290 29 C 12.208332 10.805620 10.183191 4.219053 3.506929 30 C 10.880794 9.433903 8.845022 2.834874 4.828223 31 C 14.597868 13.098611 12.548910 6.472234 1.157359 32 H 2.149888 2.100054 3.132747 8.594062 16.202758 33 H 2.148282 3.227062 2.129414 7.348748 14.523528 34 H 5.899896 4.285004 4.496686 4.121374 11.230673 35 H 7.507750 7.015435 6.624474 5.558443 11.031556 36 H 6.055545 4.902424 4.049971 2.562273 9.697835 37 H 10.039426 8.014988 8.054927 3.345666 7.735856 38 H 11.859080 9.958321 9.807023 4.102718 5.627155 39 H 13.963715 12.180892 11.888024 5.843205 3.487290 40 H 12.528791 11.279681 10.551751 4.847800 3.489254 41 H 10.106169 8.806832 8.110782 2.455360 5.645453 42 H 3.933639 3.308714 2.067981 4.952645 12.117681 43 H 4.151313 2.776760 2.082977 5.066559 12.358631 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072799 3.612196 1.516171 0.000000 15 C 4.731648 4.148057 2.692725 1.563602 0.000000 16 C 5.132421 5.062400 3.899585 2.590132 1.480740 17 C 5.867284 5.754821 4.988120 3.820769 2.452038 18 C 6.439226 5.894783 5.303420 4.366664 2.817584 19 C 5.903412 4.977909 4.498850 3.876073 2.431468 20 C 4.958835 3.928385 3.173279 2.670064 1.470810 21 C 5.506198 4.804834 2.594689 1.469092 1.578584 22 C 6.625655 6.179686 3.870167 2.618190 2.687880 23 C 8.501734 8.398493 6.064313 4.790499 4.901876 24 C 8.810601 8.385141 6.021587 4.834084 4.744969 25 C 10.213664 9.657646 7.296261 6.185328 5.978924 26 C 11.294002 10.883956 8.493397 7.339846 7.189672 27 C 12.587098 12.074269 9.690145 8.585292 8.363789 28 C 12.906618 12.178417 9.852156 8.844087 8.515889 29 C 11.981613 11.103531 8.848218 7.919875 7.528637 30 C 10.617393 9.800572 7.522722 6.552118 6.202381 31 C 14.303600 13.513951 11.208083 10.236550 9.872020 32 H 1.080547 3.136106 4.464358 4.894638 5.513920 33 H 3.149957 1.079869 2.880974 4.053456 4.430295 34 H 5.197528 5.479512 4.174302 2.767265 2.220008 35 H 7.500971 6.944276 6.341648 5.369186 3.808622 36 H 5.981097 4.911003 2.752461 2.177436 2.208695 37 H 9.265877 9.315647 7.002903 5.730058 5.880671 38 H 11.218136 11.004257 8.612784 7.405087 7.358884 39 H 13.434719 13.015311 10.614148 9.482870 9.297333 40 H 12.413080 11.377943 9.217067 8.392191 7.929573 41 H 9.946227 8.985022 6.792056 5.917247 5.504199 42 H 4.147776 2.668033 1.085340 2.173876 2.900703 43 H 3.891908 3.181910 1.092883 2.117783 3.553613 16 17 18 19 20 16 C 0.000000 17 C 1.343870 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764397 2.372496 1.346454 0.000000 20 C 2.437857 2.726216 2.348637 1.331100 0.000000 21 C 2.639934 3.738559 4.072446 3.649120 2.647983 22 C 3.121601 4.174639 4.698657 4.621210 3.882738 23 C 4.785888 5.661901 6.402824 6.682500 6.159556 24 C 4.870233 5.629414 6.069225 6.227937 5.781372 25 C 6.118896 6.704910 6.957941 7.136234 6.837822 26 C 7.170697 7.730493 8.093599 8.394627 8.130073 27 C 8.376620 8.835446 9.065548 9.361921 9.187253 28 C 8.673067 9.046011 9.053683 9.244732 9.142656 29 C 7.833451 8.193731 8.059747 8.123982 8.020986 30 C 6.530079 6.990706 6.953448 6.993841 6.790570 31 C 10.033653 10.335340 10.259599 10.452809 10.419166 32 H 5.683687 6.352549 7.050759 6.664092 5.818002 33 H 5.512091 6.108350 5.997768 4.906474 3.912808 34 H 1.081342 2.107606 3.395887 3.845489 3.427115 35 H 3.305635 2.185493 1.088432 2.159376 3.324211 36 H 3.479083 4.392222 4.390447 3.713414 2.720262 37 H 5.619683 6.445044 7.273497 7.654802 7.171864 38 H 7.207292 7.828925 8.374248 8.754145 8.438668 39 H 9.226036 9.678062 9.979021 10.341500 10.175446 40 H 8.335941 8.617589 8.306631 8.277491 8.240806 41 H 5.999306 6.448171 6.267748 6.160446 5.941960 42 H 4.300921 5.232553 5.251344 4.240199 2.941514 43 H 4.683033 5.874429 6.284338 5.528415 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424587 0.000000 24 C 3.615178 2.219692 1.365141 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102455 4.727504 3.025040 2.507843 1.399269 27 C 7.282344 5.975593 4.407406 3.777098 2.419864 28 C 7.446219 6.306975 5.212707 4.269676 2.795215 29 C 6.476426 5.511644 4.953710 3.761969 2.419841 30 C 5.118056 4.127550 3.772730 2.484095 1.398464 31 C 8.821908 7.723104 6.623067 5.703595 4.229146 32 H 6.338134 7.345648 9.049406 9.481285 10.915269 33 H 5.014021 6.460818 8.788445 8.611788 9.788546 34 H 2.958764 3.085252 4.333433 4.716042 6.054176 35 H 4.906557 5.345623 6.812947 6.394542 7.102632 36 H 1.084779 2.124169 4.474049 3.904574 4.934749 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307112 4.853243 2.725607 2.737187 2.160209 39 H 8.228349 6.870163 5.066404 4.650823 3.402214 40 H 6.929789 6.143202 5.894755 4.629099 3.402293 41 H 4.454521 3.723690 4.037670 2.672581 2.142902 42 H 2.760809 4.149638 6.477907 6.206917 7.349199 43 H 3.054665 4.068437 6.032761 6.077614 7.347034 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408536 2.782945 2.406533 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929151 13.251449 13.649173 12.782021 11.406994 33 H 11.075718 12.195966 12.177649 11.026456 9.778879 34 H 6.963878 8.241742 8.708430 8.008101 6.685978 35 H 8.175159 9.033862 8.953322 7.990138 7.009769 36 H 6.265372 7.323523 7.298470 6.198982 4.910450 37 H 2.912971 4.248712 5.290386 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397007 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386285 3.865441 3.390985 2.144413 1.082550 42 H 8.628816 9.735896 9.743098 8.636423 7.371658 43 H 8.471496 9.675024 9.898381 8.962345 7.650805 31 32 33 34 35 31 C 0.000000 32 H 15.060611 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099779 5.614528 6.077584 0.000000 35 H 10.073841 8.081515 6.991999 4.187408 0.000000 36 H 8.612400 6.909136 4.890153 3.967742 5.156857 37 H 6.630014 9.733926 9.761045 5.041221 7.628323 38 H 4.579614 11.774440 11.296492 6.840802 8.508391 39 H 2.672859 14.056272 13.178020 9.011604 9.923348 40 H 2.673562 13.262165 11.200363 8.629497 8.180833 41 H 4.594748 10.787897 8.888999 6.301325 6.373090 42 H 11.045021 5.197813 2.576431 4.786310 6.235081 43 H 11.252518 4.795472 3.548612 4.771521 7.305768 36 37 38 39 40 36 H 0.000000 37 H 5.544999 0.000000 38 H 6.629244 2.244674 0.000000 39 H 8.327349 4.695983 2.451710 0.000000 40 H 6.507727 6.336550 4.950243 4.296534 0.000000 41 H 4.091387 4.788405 4.289006 4.949191 2.476573 42 H 2.498795 7.480624 8.879420 10.712775 8.882896 43 H 3.189339 6.905937 8.536000 10.559267 9.376650 41 42 43 41 H 0.000000 42 H 6.533359 0.000000 43 H 6.995647 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194840 0.0637208 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964099030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000021 -0.000016 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1921 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1857 240. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001183 -0.000000138 -0.000000370 2 9 0.000000557 0.000001932 -0.000000414 3 9 0.000001370 -0.000000154 0.000000534 4 8 -0.000000309 0.000000107 -0.000000595 5 1 -0.000000570 -0.000000147 0.000000093 6 7 0.000000944 -0.000000217 0.000000110 7 7 0.000000034 -0.000000135 -0.000000082 8 7 0.000000463 -0.000000588 0.000000431 9 7 -0.000000283 -0.000000244 -0.000000005 10 7 -0.000000280 -0.000000554 -0.000000646 11 6 -0.000000045 -0.000000544 0.000000525 12 6 0.000000656 -0.000000896 0.000000607 13 6 0.000000025 -0.000000659 0.000000213 14 6 -0.000000624 -0.000001019 0.000000121 15 6 0.000001054 0.000000776 0.000000203 16 6 0.000000065 0.000001109 -0.000000138 17 6 0.000000746 0.000000817 -0.000000123 18 6 0.000001567 0.000001666 0.000000068 19 6 0.000001740 0.000000748 0.000000317 20 6 0.000000691 0.000000008 0.000000352 21 6 0.000000350 -0.000000138 -0.000000136 22 6 -0.000000414 -0.000000101 0.000000062 23 6 -0.000000956 0.000000361 -0.000000753 24 6 -0.000000835 0.000000028 -0.000000081 25 6 -0.000000610 0.000000084 -0.000000204 26 6 -0.000000893 0.000000140 -0.000000811 27 6 -0.000001125 0.000000116 -0.000000115 28 6 -0.000000613 -0.000000396 -0.000000138 29 6 -0.000000029 0.000000016 0.000000139 30 6 -0.000000262 -0.000000812 -0.000000204 31 6 -0.000000652 0.000000270 0.000000657 32 1 -0.000000024 0.000000022 -0.000000082 33 1 0.000001214 -0.000000879 0.000000862 34 1 -0.000000180 0.000000874 -0.000000432 35 1 0.000001543 0.000001570 0.000000094 36 1 0.000000415 -0.000000584 0.000000497 37 1 -0.000001650 0.000000314 -0.000000699 38 1 -0.000001519 0.000000219 -0.000000614 39 1 -0.000001396 0.000000187 -0.000000533 40 1 0.000000286 -0.000000496 0.000000300 41 1 0.000000238 -0.000000345 0.000000125 42 1 0.000000542 -0.000001010 0.000000569 43 1 -0.000000052 -0.000001307 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000119 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 27 DE= -8.19D-12 DEPred=-1.42D-11 R= 5.75D-01 Trust test= 5.75D-01 RLast= 6.03D-05 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00230 0.00240 0.00703 0.01056 Eigenvalues --- 0.01257 0.01439 0.01552 0.01608 0.01805 Eigenvalues --- 0.01873 0.01895 0.01971 0.02072 0.02097 Eigenvalues --- 0.02119 0.02170 0.02172 0.02202 0.02206 Eigenvalues --- 0.02226 0.02231 0.02238 0.02250 0.02375 Eigenvalues --- 0.02416 0.02463 0.02534 0.02572 0.02609 Eigenvalues --- 0.02793 0.03768 0.04919 0.05397 0.05478 Eigenvalues --- 0.05693 0.05811 0.05965 0.06588 0.07373 Eigenvalues --- 0.08359 0.08764 0.09296 0.10077 0.12513 Eigenvalues --- 0.13042 0.14576 0.15774 0.15874 0.15985 Eigenvalues --- 0.15997 0.16001 0.16011 0.16046 0.16122 Eigenvalues --- 0.16519 0.17808 0.19412 0.19767 0.21177 Eigenvalues --- 0.22026 0.22459 0.22785 0.22923 0.23856 Eigenvalues --- 0.23983 0.24144 0.24397 0.24451 0.25007 Eigenvalues --- 0.25160 0.25821 0.25951 0.26829 0.28323 Eigenvalues --- 0.29511 0.30004 0.30720 0.31842 0.32612 Eigenvalues --- 0.33246 0.34035 0.34449 0.35007 0.35125 Eigenvalues --- 0.35182 0.35327 0.35379 0.35423 0.35477 Eigenvalues --- 0.35500 0.35629 0.35771 0.35820 0.35861 Eigenvalues --- 0.35989 0.36284 0.36797 0.40971 0.42236 Eigenvalues --- 0.42766 0.43474 0.45540 0.46020 0.46532 Eigenvalues --- 0.46900 0.47830 0.48276 0.49281 0.49874 Eigenvalues --- 0.50930 0.51351 0.52107 0.52341 0.53630 Eigenvalues --- 0.55495 0.56438 0.56834 0.58806 0.60931 Eigenvalues --- 0.65054 0.67575 1.56181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.78637018D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.16148 1.16148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55761 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 -0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79819 0.00000 -0.00000 0.00000 0.00000 2.79819 R24 2.77943 -0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 -0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 -0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64424 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 -0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 0.00000 2.70974 R45 2.61598 0.00000 -0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 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2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 -0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 0.00000 2.09070 A65 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A69 2.09593 0.00000 -0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 -0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 -0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 -0.00000 0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 -0.00000 0.00000 3.14195 D1 0.01004 -0.00000 -0.00000 0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D3 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00878 D4 3.13853 0.00000 -0.00000 0.00000 -0.00000 3.13853 D5 -0.81121 0.00000 -0.00000 -0.00000 -0.00000 -0.81121 D6 1.74056 -0.00000 -0.00000 0.00000 0.00000 1.74056 D7 2.96186 0.00000 -0.00000 0.00000 0.00000 2.96186 D8 -0.00839 -0.00000 -0.00000 0.00000 -0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 0.00000 0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 0.00000 0.00000 0.00028 D13 3.12700 -0.00000 -0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 0.00000 -0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D19 0.00771 0.00000 0.00000 -0.00000 -0.00000 0.00771 D20 -0.87467 -0.00000 -0.00000 0.00001 0.00000 -0.87466 D21 -3.02940 0.00000 -0.00000 0.00001 0.00000 -3.02940 D22 1.18310 0.00000 -0.00000 0.00001 0.00000 1.18311 D23 2.24841 -0.00000 -0.00000 0.00001 0.00000 2.24842 D24 0.09368 0.00000 -0.00000 0.00001 0.00000 0.09368 D25 -1.97701 0.00000 -0.00000 0.00001 0.00000 -1.97700 D26 -0.00836 0.00000 0.00000 -0.00000 -0.00000 -0.00836 D27 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D28 0.00136 0.00000 -0.00000 0.00000 0.00000 0.00136 D29 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D30 1.14594 -0.00000 0.00000 -0.00001 -0.00000 1.14594 D31 -1.35998 -0.00000 0.00000 -0.00001 -0.00000 -1.35999 D32 -2.66815 0.00000 0.00000 -0.00000 -0.00000 -2.66815 D33 -3.02431 0.00000 0.00000 -0.00001 -0.00000 -3.02431 D34 0.75295 -0.00000 0.00000 -0.00001 -0.00000 0.75295 D35 -0.55522 0.00000 0.00000 -0.00000 -0.00000 -0.55522 D36 -0.92811 0.00000 0.00000 -0.00001 -0.00000 -0.92812 D37 2.84914 -0.00000 0.00000 -0.00001 -0.00000 2.84914 D38 1.54098 0.00000 0.00000 -0.00000 -0.00000 1.54098 D39 -0.04136 0.00000 -0.00000 0.00000 0.00000 -0.04136 D40 -2.56472 0.00000 -0.00000 0.00001 0.00000 -2.56471 D41 2.45215 0.00000 -0.00000 0.00001 0.00000 2.45216 D42 -0.07121 0.00000 -0.00001 0.00001 0.00001 -0.07120 D43 0.09876 0.00000 0.00000 -0.00000 -0.00000 0.09876 D44 2.66944 -0.00000 0.00000 -0.00000 -0.00000 2.66944 D45 -2.35802 0.00000 0.00000 -0.00000 -0.00000 -2.35802 D46 0.21265 0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86458 -0.00000 -0.00000 0.00000 0.00000 -2.86458 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82277 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 -0.00000 0.00000 0.00000 0.05474 D54 3.05489 -0.00000 -0.00000 -0.00000 -0.00000 3.05489 D55 -2.49651 0.00000 -0.00001 0.00001 0.00000 -2.49650 D56 0.50364 0.00000 -0.00000 0.00000 0.00000 0.50365 D57 1.21945 0.00000 -0.00000 0.00001 0.00000 1.21945 D58 -2.06358 0.00000 -0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31572 0.00000 -0.00000 0.00000 0.00000 2.31572 D62 -0.03899 0.00000 -0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 -0.00000 0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 -0.00000 0.00000 0.00000 -0.02097 D66 2.92504 0.00000 -0.00000 0.00000 0.00000 2.92504 D67 -2.84122 0.00000 -0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 -0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 -0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 0.00000 0.00000 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0.00059 D92 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00005 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.082533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709308 5.285945 7.306045 2 9 0 -1.132012 7.888756 3.767474 3 9 0 3.824123 9.716027 3.925546 4 8 0 3.137197 5.681921 4.877147 5 1 0 3.382464 5.430047 3.960831 6 7 0 5.340658 7.387223 0.975009 7 7 0 4.515205 5.989810 2.530337 8 7 0 5.004576 7.109608 3.115737 9 7 0 2.011225 7.549459 8.469802 10 7 0 -0.426715 9.364328 15.448280 11 6 0 4.736985 6.207082 1.248182 12 6 0 5.486771 7.928397 2.170754 13 6 0 4.929779 7.268102 4.558651 14 6 0 3.523751 6.994318 5.055546 15 6 0 2.376763 8.047390 4.913035 16 6 0 1.038655 7.524820 4.553895 17 6 0 0.082885 8.355057 4.103122 18 6 0 0.275929 9.786751 4.205998 19 6 0 1.551919 10.216170 4.186360 20 6 0 2.586357 9.399774 4.374135 21 6 0 3.027470 7.622832 6.287174 22 6 0 2.277747 6.933953 7.357447 23 6 0 1.070671 5.488971 8.885065 24 6 0 1.324038 6.746134 9.352991 25 6 0 0.940340 7.292940 10.667596 26 6 0 0.255337 6.518265 11.610254 27 6 0 -0.098438 7.045795 12.839141 28 6 0 0.231094 8.369210 13.147887 29 6 0 0.915468 9.152981 12.215258 30 6 0 1.264229 8.615027 10.988347 31 6 0 -0.132991 8.920109 14.420723 32 1 0 4.453390 5.489550 0.491674 33 1 0 5.923064 8.890420 2.394979 34 1 0 0.834124 6.469435 4.670639 35 1 0 -0.580765 10.405300 4.467064 36 1 0 3.631543 8.428669 6.690248 37 1 0 0.555310 4.676040 9.373821 38 1 0 -0.006990 5.490372 11.388580 39 1 0 -0.628895 6.437783 13.562638 40 1 0 1.170634 10.178760 12.454942 41 1 0 1.794181 9.215691 10.260152 42 1 0 5.267058 8.269167 4.807798 43 1 0 5.591553 6.537608 5.030696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960355 5.284617 0.000000 4 O 2.845208 4.932306 4.201360 0.000000 5 H 3.743083 5.144233 4.308821 0.981443 0.000000 6 N 7.595004 7.067167 4.053255 4.794787 4.071879 7 N 5.583536 6.085028 4.038428 2.738836 1.908600 8 N 5.634112 6.220092 2.973664 2.937339 2.483216 9 N 2.563001 5.666299 5.350782 4.202699 5.167496 10 N 9.353705 11.794744 12.286852 11.747785 12.725954 11 C 6.834693 6.604543 4.507138 4.000563 3.130013 12 C 6.900941 6.808772 3.006546 4.229860 3.724814 13 C 4.674243 6.144630 2.759644 2.414696 2.475888 14 C 3.357899 4.912767 2.962232 1.379724 1.914499 15 C 3.714508 3.694452 2.419573 2.484953 2.961184 16 C 3.610632 2.337243 3.599311 2.811521 3.198943 17 C 4.724766 1.343901 3.985051 4.132020 4.411706 18 C 5.649966 2.403536 3.559962 5.048458 5.356448 19 C 5.836465 3.577122 2.341170 4.852804 5.129204 20 C 5.127270 4.059246 1.353998 3.791949 4.069808 21 C 2.869963 4.870410 3.254751 2.401531 3.216551 22 C 1.744045 5.042422 4.680722 2.908286 3.875453 23 C 1.715337 6.066343 7.074342 4.513442 5.440214 24 C 2.543732 6.207719 6.672919 4.945025 5.919847 25 C 3.989908 7.229200 7.722875 6.399286 7.376655 26 C 4.707319 8.081595 9.056304 7.371520 8.335274 27 C 6.081132 9.169187 10.097959 8.701886 9.672212 28 C 6.768955 9.491103 9.988761 9.169084 10.147502 29 C 6.299565 8.783820 8.803216 8.416188 9.385194 30 C 4.983998 7.642673 7.592656 7.032631 8.001063 31 C 8.198772 10.749579 11.244597 10.595274 11.573603 32 H 7.348952 6.905344 5.481840 4.582766 3.631181 33 H 7.407195 7.256802 2.725769 4.921045 4.569543 34 H 3.018603 2.587638 4.476116 2.442739 2.842216 35 H 6.285860 2.669511 4.491255 6.025091 6.380956 36 H 3.735091 5.614764 3.055807 3.328113 4.062449 37 H 2.445280 6.678303 8.109890 5.281857 6.153193 38 H 4.433346 8.068406 9.393107 7.233350 8.164771 39 H 6.777823 9.914822 11.110796 9.496975 10.454723 40 H 7.123268 9.274611 8.944592 9.028395 9.979599 41 H 4.916996 7.244186 6.670700 6.577839 7.518988 42 H 5.272422 6.494235 2.225721 3.351859 3.511361 43 H 4.670728 6.973353 3.800988 2.603774 2.692838 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631717 6.149767 0.000000 10 N 15.705003 14.236686 13.662881 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436153 12 C 1.320615 2.198035 1.340119 7.204236 14.605613 13 C 3.609086 2.433097 1.453518 4.888171 12.315446 14 C 4.484006 2.892871 2.443152 3.775322 11.368028 15 C 4.972780 3.805762 3.318903 3.610006 10.981130 16 C 5.597731 4.305513 4.239013 4.034950 11.145346 17 C 6.194027 5.264362 5.171954 4.841010 11.401357 18 C 6.469042 5.932627 5.542189 5.118276 11.272137 19 C 5.715790 5.420849 4.766319 5.066575 11.466102 20 C 4.815661 4.329885 3.560366 4.530886 11.476783 21 C 5.798745 4.358204 3.772315 2.408734 9.944349 22 C 7.093828 5.403575 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168488 2.302758 7.767648 24 C 9.313153 7.569953 7.251332 1.377527 6.860949 25 C 10.645090 8.982917 8.578007 2.458231 5.386504 26 C 11.820491 10.043437 9.749963 3.742852 4.826564 27 C 13.055955 11.343379 10.981321 4.878061 3.505848 28 C 13.238237 11.693910 11.181090 5.072015 2.591290 29 C 12.208334 10.805622 10.183195 4.219053 3.506930 30 C 10.880796 9.433905 8.845026 2.834874 4.828224 31 C 14.597870 13.098613 12.548913 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594063 16.202759 33 H 2.148282 3.227062 2.129413 7.348750 14.523531 34 H 5.899904 4.285008 4.496689 4.121366 11.230658 35 H 7.507762 7.015439 6.624478 5.558431 11.031522 36 H 6.055546 4.902423 4.049971 2.562275 9.697838 37 H 10.039428 8.014989 8.054927 3.345666 7.735856 38 H 11.859083 9.958321 9.807020 4.102718 5.627155 39 H 13.963718 12.180892 11.888023 5.843205 3.487290 40 H 12.528793 11.279684 10.551756 4.847800 3.489255 41 H 10.106170 8.806834 8.110788 2.455360 5.645454 42 H 3.933639 3.308713 2.067981 4.952646 12.117685 43 H 4.151312 2.776761 2.082977 5.066561 12.358640 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072800 3.612198 1.516171 0.000000 15 C 4.731652 4.148062 2.692725 1.563602 0.000000 16 C 5.132428 5.062408 3.899586 2.590133 1.480741 17 C 5.867293 5.754830 4.988121 3.820769 2.452039 18 C 6.439233 5.894792 5.303421 4.366664 2.817584 19 C 5.903416 4.977915 4.498849 3.876072 2.431467 20 C 4.958837 3.928389 3.173278 2.670064 1.470811 21 C 5.506200 4.804836 2.594687 1.469092 1.578583 22 C 6.625656 6.179688 3.870166 2.618190 2.687880 23 C 8.501736 8.398494 6.064311 4.790499 4.901877 24 C 8.810603 8.385143 6.021587 4.834084 4.744967 25 C 10.213666 9.657648 7.296263 6.185329 5.978920 26 C 11.294005 10.883957 8.493395 7.339847 7.189674 27 C 12.587100 12.074271 9.690144 8.585293 8.363788 28 C 12.906620 12.178420 9.852160 8.844089 8.515882 29 C 11.981614 11.103535 8.848225 7.919877 7.528624 30 C 10.617394 9.800575 7.522729 6.552120 6.202368 31 C 14.303602 13.513954 11.208088 10.236551 9.872013 32 H 1.080547 3.136106 4.464358 4.894638 5.513924 33 H 3.149957 1.079869 2.880973 4.053458 4.430300 34 H 5.197535 5.479518 4.174302 2.767264 2.220008 35 H 7.500980 6.944284 6.341647 5.369186 3.808622 36 H 5.981098 4.911005 2.752460 2.177437 2.208694 37 H 9.265879 9.315649 7.002901 5.730058 5.880672 38 H 11.218139 11.004257 8.612777 7.405086 7.358892 39 H 13.434721 13.015311 10.614145 9.482870 9.297336 40 H 12.413081 11.377948 9.217077 8.392193 7.929555 41 H 9.946227 8.985027 6.792068 5.917249 5.504179 42 H 4.147776 2.668033 1.085340 2.173876 2.900700 43 H 3.891908 3.181908 1.092883 2.117783 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639933 3.738558 4.072446 3.649119 2.647984 22 C 3.121599 4.174637 4.698656 4.621209 3.882739 23 C 4.785889 5.661903 6.402827 6.682502 6.159559 24 C 4.870228 5.629407 6.069219 6.227934 5.781372 25 C 6.118887 6.704897 6.957930 7.136226 6.837819 26 C 7.170700 7.730496 8.093604 8.394631 8.130078 27 C 8.376618 8.835444 9.065547 9.361921 9.187255 28 C 8.673053 9.045990 9.053663 9.244718 9.142650 29 C 7.833426 8.193695 8.059710 8.123955 8.020972 30 C 6.530054 6.990672 6.953412 6.993816 6.790556 31 C 10.033638 10.335317 10.259576 10.452793 10.419159 32 H 5.683694 6.352558 7.050767 6.664096 5.818003 33 H 5.512099 6.108360 5.997777 4.906482 3.912814 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324212 36 H 3.479082 4.392222 4.390448 3.713415 2.720264 37 H 5.619685 6.445046 7.273501 7.654804 7.171867 38 H 7.207307 7.828946 8.374270 8.754161 8.438679 39 H 9.226041 9.678069 9.979029 10.341507 10.175452 40 H 8.335908 8.617540 8.306579 8.277453 8.240785 41 H 5.999270 6.448120 6.267694 6.160406 5.941938 42 H 4.300919 5.232551 5.251342 4.240196 2.941512 43 H 4.683034 5.874431 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889918 2.424587 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511644 4.953710 3.761969 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338135 7.345649 9.049408 9.481286 10.915270 33 H 5.014023 6.460819 8.788446 8.611790 9.788548 34 H 2.958763 3.085250 4.333434 4.716037 6.054167 35 H 4.906556 5.345621 6.812948 6.394533 7.102616 36 H 1.084779 2.124169 4.474048 3.904575 4.934750 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143202 5.894755 4.629099 3.402293 41 H 4.454521 3.723689 4.037669 2.672581 2.142902 42 H 2.760807 4.149637 6.477905 6.206917 7.349200 43 H 3.054664 4.068436 6.032758 6.077615 7.347037 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251451 13.649174 12.782020 11.406994 33 H 11.075718 12.195968 12.177652 11.026461 9.778884 34 H 6.963881 8.241740 8.708417 8.008078 6.685955 35 H 8.175162 9.033857 8.953294 7.990089 7.009723 36 H 6.265371 7.323522 7.298472 6.198986 4.910455 37 H 2.912972 4.248713 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397007 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386285 3.865441 3.390986 2.144413 1.082550 42 H 8.628813 9.735894 9.743101 8.636430 7.371665 43 H 8.471491 9.675022 9.898388 8.962359 7.650818 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099766 5.614535 6.077591 0.000000 35 H 10.073809 8.081525 6.992009 4.187408 0.000000 36 H 8.612403 6.909137 4.890155 3.967742 5.156856 37 H 6.630015 9.733928 9.761046 5.041223 7.628326 38 H 4.579614 11.774444 11.296491 6.840816 8.508415 39 H 2.672859 14.056275 13.178020 9.011608 9.923356 40 H 2.673562 13.262163 11.200369 8.629468 8.180766 41 H 4.594748 10.787895 8.889006 6.301293 6.373023 42 H 11.045025 5.197813 2.576430 4.786309 6.235078 43 H 11.252525 4.795473 3.548609 4.771522 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629241 2.244676 0.000000 39 H 8.327347 4.695984 2.451711 0.000000 40 H 6.507734 6.336549 4.950243 4.296534 0.000000 41 H 4.091396 4.788405 4.289006 4.949191 2.476574 42 H 2.498793 7.480622 8.879413 10.712771 8.882908 43 H 3.189336 6.905934 8.535987 10.559261 9.376671 41 42 43 41 H 0.000000 42 H 6.533372 0.000000 43 H 6.995668 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194840 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963201449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000012 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2233 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2876 906. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001127 -0.000000060 -0.000000426 2 9 0.000000562 0.000001933 -0.000000392 3 9 0.000001480 -0.000000156 0.000000483 4 8 -0.000000470 0.000000071 -0.000000368 5 1 -0.000000487 -0.000000017 0.000000047 6 7 0.000000863 -0.000000287 0.000000207 7 7 0.000000003 -0.000000259 -0.000000059 8 7 0.000000375 -0.000000560 0.000000440 9 7 -0.000000349 -0.000000178 -0.000000066 10 7 -0.000000387 -0.000000330 -0.000000217 11 6 0.000000030 -0.000000422 0.000000386 12 6 0.000000731 -0.000000852 0.000000551 13 6 0.000000095 -0.000000753 0.000000267 14 6 -0.000000422 -0.000000737 0.000000100 15 6 0.000000832 0.000000444 0.000000044 16 6 0.000000146 0.000000996 -0.000000150 17 6 0.000000764 0.000001220 -0.000000190 18 6 0.000001482 0.000001306 0.000000183 19 6 0.000001490 0.000000972 0.000000242 20 6 0.000000823 -0.000000030 0.000000480 21 6 0.000000319 -0.000000323 0.000000120 22 6 -0.000000401 -0.000000042 0.000000009 23 6 -0.000001068 0.000000303 -0.000000690 24 6 -0.000000690 -0.000000008 -0.000000167 25 6 -0.000000634 -0.000000007 -0.000000194 26 6 -0.000001075 0.000000133 -0.000000635 27 6 -0.000001107 0.000000191 -0.000000254 28 6 -0.000000576 -0.000000272 -0.000000124 29 6 -0.000000054 -0.000000185 0.000000188 30 6 -0.000000156 -0.000000507 -0.000000005 31 6 -0.000000478 -0.000000091 -0.000000023 32 1 -0.000000006 0.000000028 -0.000000067 33 1 0.000001197 -0.000000888 0.000000808 34 1 -0.000000154 0.000000893 -0.000000394 35 1 0.000001611 0.000001572 0.000000046 36 1 0.000000427 -0.000000638 0.000000400 37 1 -0.000001645 0.000000300 -0.000000698 38 1 -0.000001563 0.000000227 -0.000000639 39 1 -0.000001435 0.000000176 -0.000000590 40 1 0.000000349 -0.000000512 0.000000284 41 1 0.000000264 -0.000000363 0.000000179 42 1 0.000000568 -0.000001026 0.000000574 43 1 -0.000000126 -0.000001262 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000060 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 28 DE= -1.05D-11 DEPred=-3.08D-11 R= 3.39D-01 Trust test= 3.39D-01 RLast= 5.83D-05 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00213 0.00312 0.00663 0.01042 Eigenvalues --- 0.01294 0.01476 0.01515 0.01628 0.01804 Eigenvalues --- 0.01872 0.01893 0.01958 0.02082 0.02100 Eigenvalues --- 0.02118 0.02160 0.02170 0.02193 0.02206 Eigenvalues --- 0.02217 0.02234 0.02240 0.02254 0.02368 Eigenvalues --- 0.02439 0.02457 0.02536 0.02577 0.02607 Eigenvalues --- 0.02822 0.03735 0.04016 0.05337 0.05503 Eigenvalues --- 0.05652 0.05736 0.05994 0.06560 0.07381 Eigenvalues --- 0.08273 0.08515 0.09217 0.10152 0.12298 Eigenvalues --- 0.12891 0.14265 0.15537 0.15849 0.15962 Eigenvalues --- 0.16000 0.16001 0.16004 0.16013 0.16095 Eigenvalues --- 0.16566 0.17765 0.19276 0.19739 0.20991 Eigenvalues --- 0.21855 0.22394 0.22713 0.22822 0.23273 Eigenvalues --- 0.23880 0.24058 0.24187 0.24417 0.25006 Eigenvalues --- 0.25122 0.25447 0.25895 0.26307 0.26905 Eigenvalues --- 0.28780 0.29956 0.30284 0.31813 0.32558 Eigenvalues --- 0.33259 0.33695 0.34339 0.34977 0.35113 Eigenvalues --- 0.35232 0.35275 0.35333 0.35421 0.35429 Eigenvalues --- 0.35478 0.35602 0.35642 0.35824 0.35879 Eigenvalues --- 0.35979 0.36251 0.36831 0.40508 0.41526 Eigenvalues --- 0.42393 0.42767 0.44837 0.45898 0.46047 Eigenvalues --- 0.46901 0.47161 0.48184 0.48861 0.49684 Eigenvalues --- 0.50015 0.51155 0.51653 0.52301 0.53539 Eigenvalues --- 0.54312 0.56475 0.56983 0.58693 0.60921 Eigenvalues --- 0.65037 0.67555 1.38727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.31433246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79147 0.20853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79819 0.00000 -0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 -0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 -0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 -0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 -0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 -0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 -0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 -0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 -0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 -0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 -0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A21 1.97056 0.00000 -0.00000 0.00000 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3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 0.00000 -0.00000 -0.00000 -0.00000 -2.49651 D56 0.50365 0.00000 -0.00000 -0.00000 -0.00000 0.50364 D57 1.21945 0.00000 -0.00000 -0.00000 -0.00000 1.21945 D58 -2.06358 0.00000 -0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 -0.00000 -0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 -0.00000 -0.00000 -0.00000 -2.56195 D61 2.31572 -0.00000 -0.00000 -0.00000 -0.00000 2.31572 D62 -0.03899 -0.00000 -0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 -0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 -0.00000 0.00000 0.00000 -0.02097 D66 2.92504 0.00000 -0.00000 0.00000 0.00000 2.92504 D67 -2.84122 0.00000 -0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 -0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 0.00000 -0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75120 0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10411 0.00000 -0.00000 0.00001 0.00000 -0.10411 D76 3.01144 0.00000 -0.00000 0.00001 0.00001 3.01145 D77 1.23209 -0.00000 -0.00000 0.00001 0.00001 1.23210 D78 -1.93554 0.00000 -0.00000 0.00001 0.00001 -1.93553 D79 -2.69911 -0.00000 -0.00000 0.00001 0.00000 -2.69911 D80 0.41644 -0.00000 -0.00000 0.00001 0.00000 0.41644 D81 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 -0.00000 0.00000 -3.13552 D83 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D84 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D85 -3.12844 -0.00000 -0.00001 -0.00000 -0.00001 -3.12845 D86 0.01319 -0.00000 -0.00001 -0.00000 -0.00001 0.01318 D87 0.01331 -0.00000 -0.00001 -0.00000 -0.00001 0.01331 D88 -3.12824 -0.00000 -0.00001 0.00000 -0.00000 -3.12825 D89 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 D91 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.701027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709315 5.285940 7.306047 2 9 0 -1.132012 7.888757 3.767482 3 9 0 3.824123 9.716028 3.925551 4 8 0 3.137198 5.681920 4.877143 5 1 0 3.382469 5.430046 3.960829 6 7 0 5.340649 7.387227 0.975006 7 7 0 4.515211 5.989807 2.530336 8 7 0 5.004576 7.109609 3.115735 9 7 0 2.011227 7.549456 8.469801 10 7 0 -0.426722 9.364332 15.448275 11 6 0 4.736986 6.207081 1.248180 12 6 0 5.486761 7.928401 2.170751 13 6 0 4.929779 7.268102 4.558649 14 6 0 3.523752 6.994316 5.055545 15 6 0 2.376765 8.047390 4.913038 16 6 0 1.038656 7.524821 4.553900 17 6 0 0.082886 8.355057 4.103128 18 6 0 0.275931 9.786752 4.206006 19 6 0 1.551920 10.216172 4.186366 20 6 0 2.586358 9.399774 4.374140 21 6 0 3.027474 7.622828 6.287175 22 6 0 2.277752 6.933949 7.357448 23 6 0 1.070676 5.488968 8.885065 24 6 0 1.324040 6.746132 9.352991 25 6 0 0.940340 7.292939 10.667595 26 6 0 0.255332 6.518267 11.610251 27 6 0 -0.098444 7.045799 12.839137 28 6 0 0.231091 8.369213 13.147884 29 6 0 0.915470 9.152981 12.215256 30 6 0 1.264233 8.615025 10.988347 31 6 0 -0.132995 8.920114 14.420718 32 1 0 4.453394 5.489546 0.491673 33 1 0 5.923047 8.890428 2.394976 34 1 0 0.834125 6.469436 4.670642 35 1 0 -0.580764 10.405300 4.467072 36 1 0 3.631549 8.428663 6.690250 37 1 0 0.555315 4.676037 9.373822 38 1 0 -0.006998 5.490375 11.388576 39 1 0 -0.628906 6.437789 13.562633 40 1 0 1.170639 10.178759 12.454941 41 1 0 1.794189 9.215687 10.260152 42 1 0 5.267057 8.269167 4.807797 43 1 0 5.591555 6.537608 5.030692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960357 5.284617 0.000000 4 O 2.845211 4.932305 4.201360 0.000000 5 H 3.743086 5.144237 4.308822 0.981443 0.000000 6 N 7.595003 7.067163 4.053256 4.794783 4.071875 7 N 5.583538 6.085037 4.038435 2.738835 1.908598 8 N 5.634113 6.220092 2.973666 2.937338 2.483212 9 N 2.563002 5.666293 5.350779 4.202701 5.167498 10 N 9.353706 11.794731 12.286845 11.747788 12.725956 11 C 6.834694 6.604548 4.507144 4.000560 3.130009 12 C 6.900939 6.808764 3.006543 4.229856 3.724809 13 C 4.674243 6.144629 2.759644 2.414696 2.475885 14 C 3.357900 4.912766 2.962233 1.379723 1.914499 15 C 3.714510 3.694452 2.419573 2.484954 2.961188 16 C 3.610635 2.337242 3.599311 2.811521 3.198948 17 C 4.724769 1.343901 3.985051 4.132020 4.411710 18 C 5.649969 2.403536 3.559962 5.048458 5.356451 19 C 5.836469 3.577123 2.341170 4.852806 5.129208 20 C 5.127271 4.059246 1.353999 3.791949 4.069810 21 C 2.869964 4.870410 3.254751 2.401532 3.216551 22 C 1.744046 5.042420 4.680721 2.908288 3.875455 23 C 1.715336 6.066339 7.074340 4.513445 5.440217 24 C 2.543733 6.207712 6.672916 4.945028 5.919850 25 C 3.989909 7.229191 7.722870 6.399289 7.376658 26 C 4.707320 8.081583 9.056300 7.371524 8.335278 27 C 6.081133 9.169174 10.097954 8.701890 9.672216 28 C 6.768956 9.491091 9.988754 9.169087 10.147505 29 C 6.299566 8.783810 8.803210 8.416190 9.385196 30 C 4.983998 7.642665 7.592650 7.032632 8.001064 31 C 8.198773 10.749566 11.244590 10.595277 11.573606 32 H 7.348953 6.905353 5.481847 4.582764 3.631179 33 H 7.407191 7.256788 2.725758 4.921039 4.569537 34 H 3.018605 2.587637 4.476116 2.442738 2.842221 35 H 6.285864 2.669511 4.491255 6.025091 6.380960 36 H 3.735090 5.614764 3.055806 3.328113 4.062448 37 H 2.445280 6.678300 8.109888 5.281860 6.153197 38 H 4.433348 8.068393 9.393103 7.233355 8.164776 39 H 6.777824 9.914808 11.110791 9.496979 10.454727 40 H 7.123269 9.274602 8.944584 9.028396 9.979599 41 H 4.916996 7.244181 6.670693 6.577839 7.518988 42 H 5.272421 6.494231 2.225718 3.351858 3.511358 43 H 4.670729 6.973353 3.800988 2.603776 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631719 6.149766 0.000000 10 N 15.705001 14.236688 13.662881 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436152 12 C 1.320615 2.198035 1.340119 7.204233 14.605609 13 C 3.609086 2.433097 1.453518 4.888171 12.315447 14 C 4.484004 2.892873 2.443152 3.775322 11.368028 15 C 4.972779 3.805769 3.318904 3.610002 10.981124 16 C 5.597728 4.305521 4.239013 4.034945 11.145337 17 C 6.194023 5.264370 5.171954 4.841004 11.401346 18 C 6.469038 5.932635 5.542190 5.118271 11.272124 19 C 5.715788 5.420857 4.766321 5.066572 11.466092 20 C 4.815660 4.329892 3.560367 4.530882 11.476776 21 C 5.798744 4.358206 3.772314 2.408734 9.944348 22 C 7.093827 5.403577 5.045648 1.298928 8.870311 23 C 9.187225 7.245568 7.168488 2.302757 7.767649 24 C 9.313152 7.569956 7.251332 1.377527 6.860949 25 C 10.645088 8.982920 8.578007 2.458230 5.386505 26 C 11.820490 10.043440 9.749964 3.742852 4.826564 27 C 13.055953 11.343382 10.981322 4.878061 3.505847 28 C 13.238234 11.693912 11.181089 5.072015 2.591290 29 C 12.208330 10.805623 10.183194 4.219053 3.506930 30 C 10.880793 9.433906 8.845024 2.834874 4.828224 31 C 14.597867 13.098615 12.548913 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202760 33 H 2.148282 3.227061 2.129413 7.348744 14.523524 34 H 5.899901 4.285015 4.496689 4.121362 11.230651 35 H 7.507757 7.015447 6.624478 5.558426 11.031508 36 H 6.055545 4.902424 4.049971 2.562275 9.697837 37 H 10.039427 8.014991 8.054927 3.345665 7.735857 38 H 11.859082 9.958325 9.807023 4.102718 5.627154 39 H 13.963717 12.180896 11.888025 5.843205 3.487288 40 H 12.528789 11.279684 10.551754 4.847799 3.489255 41 H 10.106166 8.806834 8.110786 2.455359 5.645455 42 H 3.933640 3.308713 2.067981 4.952645 12.117685 43 H 4.151313 2.776758 2.082976 5.066563 12.358644 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072800 3.612195 1.516171 0.000000 15 C 4.731656 4.148057 2.692724 1.563602 0.000000 16 C 5.132432 5.062401 3.899585 2.590132 1.480741 17 C 5.867297 5.754822 4.988120 3.820769 2.452039 18 C 6.439238 5.894784 5.303420 4.366664 2.817584 19 C 5.903422 4.977908 4.498849 3.876074 2.431468 20 C 4.958842 3.928384 3.173278 2.670065 1.470810 21 C 5.506200 4.804832 2.594686 1.469092 1.578583 22 C 6.625657 6.179685 3.870166 2.618191 2.687879 23 C 8.501736 8.398491 6.064311 4.790499 4.901876 24 C 8.810603 8.385140 6.021588 4.834085 4.744964 25 C 10.213666 9.657645 7.296264 6.185329 5.978916 26 C 11.294005 10.883955 8.493397 7.339848 7.189669 27 C 12.587101 12.074268 9.690146 8.585293 8.363784 28 C 12.906620 12.178416 9.852160 8.844089 8.515877 29 C 11.981613 11.103530 8.848225 7.919876 7.528619 30 C 10.617394 9.800571 7.522729 6.552119 6.202363 31 C 14.303602 13.513951 11.208088 10.236551 9.872007 32 H 1.080547 3.136106 4.464358 4.894639 5.513930 33 H 3.149958 1.079869 2.880972 4.053453 4.430289 34 H 5.197538 5.479512 4.174301 2.767263 2.220008 35 H 7.500984 6.944276 6.341647 5.369187 3.808622 36 H 5.981098 4.911002 2.752458 2.177437 2.208695 37 H 9.265879 9.315647 7.002902 5.730058 5.880671 38 H 11.218141 11.004257 8.612781 7.405088 7.358889 39 H 13.434722 13.015310 10.614148 9.482871 9.297331 40 H 12.413079 11.377943 9.217076 8.392191 7.929550 41 H 9.946225 8.985021 6.792065 5.917247 5.504175 42 H 4.147776 2.668033 1.085340 2.173875 2.900698 43 H 3.891906 3.181910 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726215 2.348637 1.331099 0.000000 21 C 2.639932 3.738558 4.072446 3.649122 2.647985 22 C 3.121597 4.174636 4.698655 4.621210 3.882739 23 C 4.785887 5.661901 6.402824 6.682502 6.159557 24 C 4.870224 5.629402 6.069214 6.227931 5.781369 25 C 6.118881 6.704890 6.957922 7.136221 6.837814 26 C 7.170693 7.730487 8.093594 8.394624 8.130072 27 C 8.376611 8.835433 9.065535 9.361913 9.187248 28 C 8.673045 9.045981 9.053652 9.244709 9.142643 29 C 7.833419 8.193687 8.059700 8.123948 8.020965 30 C 6.530049 6.990665 6.953404 6.993810 6.790551 31 C 10.033629 10.335307 10.259563 10.452784 10.419151 32 H 5.683701 6.352566 7.050776 6.664105 5.818011 33 H 5.512087 6.108345 5.997762 4.906467 3.912801 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185493 1.088432 2.159376 3.324211 36 H 3.479082 4.392223 4.390449 3.713419 2.720266 37 H 5.619683 6.445045 7.273499 7.654804 7.171865 38 H 7.207299 7.828936 8.374260 8.754154 8.438674 39 H 9.226033 9.678058 9.979016 10.341498 10.175445 40 H 8.335901 8.617533 8.306570 8.277446 8.240778 41 H 5.999264 6.448115 6.267688 6.160402 5.941933 42 H 4.300917 5.232548 5.251338 4.240194 2.941509 43 H 4.683034 5.874430 6.284338 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424585 0.000000 24 C 3.615178 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025042 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777099 2.419865 28 C 7.446219 6.306975 5.212709 4.269677 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821907 7.723104 6.623069 5.703596 4.229147 32 H 6.338137 7.345651 9.049409 9.481288 10.915272 33 H 5.014016 6.460814 8.788440 8.611785 9.788542 34 H 2.958762 3.085248 4.333432 4.716033 6.054162 35 H 4.906557 5.345621 6.812946 6.394529 7.102608 36 H 1.084779 2.124169 4.474047 3.904574 4.934749 37 H 4.931789 3.482918 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737188 2.160209 39 H 8.228349 6.870164 5.066407 4.650824 3.402214 40 H 6.929787 6.143201 5.894755 4.629098 3.402293 41 H 4.454519 3.723688 4.037668 2.672580 2.142901 42 H 2.760805 4.149636 6.477904 6.206916 7.349199 43 H 3.054663 4.068437 6.032760 6.077618 7.347041 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929156 13.251453 13.649175 12.782021 11.406994 33 H 11.075713 12.195962 12.177645 11.026452 9.778876 34 H 6.963875 8.241734 8.708411 8.008073 6.685951 35 H 8.175151 9.033845 8.953282 7.990080 7.009716 36 H 6.265370 7.323522 7.298471 6.198985 4.910454 37 H 2.912973 4.248715 5.290388 5.314743 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628813 9.735895 9.743101 8.636428 7.371663 43 H 8.471496 9.675028 9.898392 8.962361 7.650819 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464583 4.165145 0.000000 34 H 10.099759 5.614541 6.077580 0.000000 35 H 10.073796 8.081533 6.991993 4.187407 0.000000 36 H 8.612402 6.909138 4.890150 3.967741 5.156859 37 H 6.630017 9.733930 9.761041 5.041222 7.628325 38 H 4.579614 11.774447 11.296488 6.840810 8.508403 39 H 2.672858 14.056277 13.178015 9.011602 9.923341 40 H 2.673562 13.262163 11.200360 8.629463 8.180757 41 H 4.594748 10.787895 8.888996 6.301289 6.373019 42 H 11.045024 5.197813 2.576430 4.786306 6.235075 43 H 11.252529 4.795470 3.548611 4.771522 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629241 2.244677 0.000000 39 H 8.327347 4.695986 2.451711 0.000000 40 H 6.507732 6.336550 4.950243 4.296533 0.000000 41 H 4.091394 4.788404 4.289005 4.949190 2.476574 42 H 2.498791 7.480621 8.879415 10.712772 8.882904 43 H 3.189333 6.905936 8.535994 10.559267 9.376671 41 42 43 41 H 0.000000 42 H 6.533368 0.000000 43 H 6.995667 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194841 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964666694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1263 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2492 838. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001048 0.000000306 -0.000000396 2 9 0.000000624 0.000002015 -0.000000443 3 9 0.000001477 -0.000000201 0.000000516 4 8 -0.000000693 0.000000021 0.000000101 5 1 -0.000000463 -0.000000195 -0.000000343 6 7 0.000000794 -0.000000545 0.000000519 7 7 -0.000000159 -0.000000254 -0.000000029 8 7 0.000000282 -0.000000595 0.000000311 9 7 -0.000000148 -0.000000283 -0.000000123 10 7 -0.000000347 -0.000000283 -0.000000224 11 6 0.000000114 -0.000000331 0.000000069 12 6 0.000000966 -0.000000593 0.000000592 13 6 0.000000301 -0.000000795 0.000000394 14 6 -0.000000186 -0.000000435 0.000000088 15 6 0.000000691 0.000000223 -0.000000020 16 6 0.000000221 0.000000802 -0.000000162 17 6 0.000000669 0.000001530 -0.000000095 18 6 0.000001293 0.000001122 0.000000014 19 6 0.000001409 0.000000658 0.000000405 20 6 0.000001100 0.000000284 0.000000385 21 6 0.000000231 -0.000000306 0.000000227 22 6 -0.000000411 0.000000076 -0.000000187 23 6 -0.000001260 0.000000026 -0.000000342 24 6 -0.000000801 -0.000000069 -0.000000292 25 6 -0.000000719 -0.000000151 -0.000000220 26 6 -0.000001139 0.000000067 -0.000000326 27 6 -0.000001027 -0.000000062 -0.000000558 28 6 -0.000000488 -0.000000129 -0.000000220 29 6 -0.000000026 -0.000000406 -0.000000068 30 6 -0.000000123 -0.000000049 0.000000101 31 6 -0.000000570 -0.000000125 0.000000135 32 1 -0.000000030 0.000000057 -0.000000036 33 1 0.000001228 -0.000000939 0.000000684 34 1 -0.000000146 0.000000939 -0.000000350 35 1 0.000001599 0.000001615 0.000000067 36 1 0.000000442 -0.000000656 0.000000318 37 1 -0.000001639 0.000000303 -0.000000667 38 1 -0.000001554 0.000000210 -0.000000630 39 1 -0.000001448 0.000000114 -0.000000564 40 1 0.000000372 -0.000000396 0.000000273 41 1 0.000000222 -0.000000365 0.000000250 42 1 0.000000641 -0.000001049 0.000000526 43 1 -0.000000250 -0.000001156 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000076 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 29 DE= -8.64D-12 DEPred=-5.70D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.95D-05 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00210 0.00255 0.00643 0.01065 Eigenvalues --- 0.01264 0.01454 0.01540 0.01614 0.01805 Eigenvalues --- 0.01871 0.01901 0.01942 0.02078 0.02098 Eigenvalues --- 0.02119 0.02170 0.02171 0.02204 0.02206 Eigenvalues --- 0.02223 0.02233 0.02239 0.02255 0.02390 Eigenvalues --- 0.02417 0.02462 0.02534 0.02574 0.02602 Eigenvalues --- 0.02802 0.03810 0.04532 0.05236 0.05538 Eigenvalues --- 0.05662 0.05809 0.06026 0.06584 0.07400 Eigenvalues --- 0.08267 0.08454 0.09226 0.10171 0.12456 Eigenvalues --- 0.12985 0.14374 0.15755 0.15861 0.15970 Eigenvalues --- 0.15990 0.16000 0.16003 0.16016 0.16114 Eigenvalues --- 0.16529 0.17770 0.19360 0.19881 0.21178 Eigenvalues --- 0.22002 0.22377 0.22779 0.22931 0.23845 Eigenvalues --- 0.24001 0.24115 0.24230 0.24416 0.25000 Eigenvalues --- 0.25120 0.25383 0.25931 0.26926 0.27585 Eigenvalues --- 0.28788 0.29972 0.30538 0.31978 0.32555 Eigenvalues --- 0.33254 0.33734 0.34346 0.34992 0.35112 Eigenvalues --- 0.35264 0.35336 0.35399 0.35427 0.35474 Eigenvalues --- 0.35536 0.35623 0.35681 0.35836 0.35945 Eigenvalues --- 0.35983 0.36420 0.36882 0.40609 0.42223 Eigenvalues --- 0.42746 0.43327 0.44247 0.46006 0.46252 Eigenvalues --- 0.46962 0.47954 0.48295 0.49136 0.49649 Eigenvalues --- 0.50120 0.51285 0.51626 0.52241 0.53715 Eigenvalues --- 0.54238 0.56534 0.56904 0.58777 0.60912 Eigenvalues --- 0.65125 0.67750 1.34057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.52900706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25244 0.74756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 -0.00000 2.06525 R21 2.95478 0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 0.00000 -0.00000 2.61412 R40 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 0.00000 1.79663 A4 1.79575 0.00000 -0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 0.00000 2.15889 A11 2.12582 0.00000 -0.00000 0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 0.00000 2.14511 A15 1.93197 0.00000 -0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 0.00000 -0.00000 1.87474 A20 1.90624 0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D3 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00878 D4 3.13853 0.00000 -0.00000 0.00000 0.00000 3.13853 D5 -0.81120 -0.00000 -0.00001 0.00000 -0.00000 -0.81120 D6 1.74057 0.00000 -0.00000 0.00000 -0.00000 1.74056 D7 2.96187 0.00000 -0.00000 0.00000 -0.00000 2.96187 D8 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D10 0.00811 0.00000 -0.00000 0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 -0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 -0.00000 -0.00000 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D37 2.84914 0.00000 0.00000 -0.00000 -0.00000 2.84914 D38 1.54097 -0.00000 0.00000 -0.00000 -0.00000 1.54097 D39 -0.04135 -0.00000 -0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 -0.00000 0.00000 0.00000 -2.56471 D41 2.45216 0.00000 -0.00000 0.00000 0.00000 2.45216 D42 -0.07120 0.00000 -0.00000 0.00000 0.00000 -0.07120 D43 0.09876 0.00000 0.00000 -0.00000 -0.00000 0.09876 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86458 -0.00000 -0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 -0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 -0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30471 0.00000 -0.00000 -0.00000 -0.00000 2.30470 D52 -0.82277 0.00000 -0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 0.00000 0.00001 0.05474 D54 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49651 -0.00000 0.00000 0.00000 0.00001 -2.49650 D56 0.50364 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 0.00000 0.00000 0.00000 0.00001 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31572 0.00000 0.00000 -0.00000 -0.00000 2.31572 D62 -0.03899 -0.00000 -0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 -0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 0.00000 -0.00000 -0.02097 D66 2.92504 -0.00000 -0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 -0.00000 0.00000 0.00000 2.67858 D73 2.75120 -0.00000 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-0.00000 -0.00000 0.00059 D92 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D96 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D104 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D111 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.944310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709315 5.285941 7.306047 2 9 0 -1.132016 7.888757 3.767489 3 9 0 3.824118 9.716026 3.925538 4 8 0 3.137198 5.681920 4.877143 5 1 0 3.382466 5.430047 3.960828 6 7 0 5.340663 7.387222 0.975007 7 7 0 4.515204 5.989811 2.530334 8 7 0 5.004577 7.109609 3.115735 9 7 0 2.011224 7.549458 8.469799 10 7 0 -0.426719 9.364331 15.448276 11 6 0 4.736987 6.207083 1.248179 12 6 0 5.486775 7.928396 2.170753 13 6 0 4.929778 7.268103 4.558649 14 6 0 3.523751 6.994317 5.055544 15 6 0 2.376764 8.047390 4.913036 16 6 0 1.038654 7.524820 4.553900 17 6 0 0.082882 8.355057 4.103132 18 6 0 0.275927 9.786751 4.206011 19 6 0 1.551916 10.216171 4.186367 20 6 0 2.586355 9.399773 4.374136 21 6 0 3.027473 7.622830 6.287173 22 6 0 2.277750 6.933951 7.357447 23 6 0 1.070677 5.488969 8.885065 24 6 0 1.324039 6.746133 9.352990 25 6 0 0.940339 7.292940 10.667594 26 6 0 0.255332 6.518267 11.610250 27 6 0 -0.098443 7.045799 12.839136 28 6 0 0.231091 8.369212 13.147883 29 6 0 0.915469 9.152982 12.215256 30 6 0 1.264231 8.615026 10.988346 31 6 0 -0.132994 8.920112 14.420719 32 1 0 4.453391 5.489551 0.491671 33 1 0 5.923070 8.890418 2.394980 34 1 0 0.834124 6.469435 4.670642 35 1 0 -0.580767 10.405299 4.467081 36 1 0 3.631548 8.428664 6.690248 37 1 0 0.555318 4.676036 9.373823 38 1 0 -0.006997 5.490375 11.388576 39 1 0 -0.628903 6.437788 13.562633 40 1 0 1.170638 10.178759 12.454940 41 1 0 1.794187 9.215688 10.260151 42 1 0 5.267054 8.269169 4.807796 43 1 0 5.591554 6.537610 5.030694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960359 5.284615 0.000000 4 O 2.845210 4.932307 4.201360 0.000000 5 H 3.743085 5.144238 4.308819 0.981443 0.000000 6 N 7.595007 7.067183 4.053254 4.794787 4.071879 7 N 5.583536 6.085035 4.038424 2.738835 1.908598 8 N 5.634113 6.220099 2.973664 2.937339 2.483215 9 N 2.563002 5.666287 5.350786 4.202701 5.167498 10 N 9.353706 11.794725 12.286855 11.747787 12.725956 11 C 6.834695 6.604555 4.507135 4.000563 3.130012 12 C 6.900943 6.808784 3.006547 4.229860 3.724813 13 C 4.674242 6.144631 2.759645 2.414696 2.475887 14 C 3.357899 4.912767 2.962235 1.379723 1.914498 15 C 3.714510 3.694453 2.419573 2.484954 2.961186 16 C 3.610634 2.337243 3.599310 2.811522 3.198947 17 C 4.724766 1.343901 3.985049 4.132021 4.411710 18 C 5.649966 2.403536 3.559962 5.048459 5.356452 19 C 5.836466 3.577122 2.341170 4.852805 5.129207 20 C 5.127272 4.059246 1.353999 3.791949 4.069809 21 C 2.869963 4.870408 3.254756 2.401532 3.216551 22 C 1.744046 5.042416 4.680726 2.908288 3.875454 23 C 1.715336 6.066336 7.074345 4.513444 5.440216 24 C 2.543733 6.207707 6.672923 4.945028 5.919849 25 C 3.989909 7.229184 7.722878 6.399288 7.376657 26 C 4.707320 8.081577 9.056307 7.371523 8.335277 27 C 6.081133 9.169168 10.097962 8.701889 9.672215 28 C 6.768956 9.491085 9.988764 9.169086 10.147504 29 C 6.299566 8.783804 8.803220 8.416189 9.385195 30 C 4.983998 7.642659 7.592659 7.032632 8.001064 31 C 8.198772 10.749560 11.244600 10.595276 11.573605 32 H 7.348954 6.905357 5.481835 4.582765 3.631180 33 H 7.407197 7.256814 2.725773 4.921045 4.569543 34 H 3.018605 2.587638 4.476115 2.442739 2.842219 35 H 6.285860 2.669511 4.491255 6.025092 6.380959 36 H 3.735090 5.614763 3.055815 3.328113 4.062448 37 H 2.445280 6.678297 8.109893 5.281859 6.153195 38 H 4.433347 8.068387 9.393109 7.233353 8.164774 39 H 6.777824 9.914801 11.110799 9.496978 10.454726 40 H 7.123268 9.274596 8.944595 9.028396 9.979599 41 H 4.916996 7.244175 6.670703 6.577840 7.518988 42 H 5.272420 6.494233 2.225723 3.351859 3.511359 43 H 4.670726 6.973355 3.800990 2.603776 2.692839 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202646 6.631717 6.149767 0.000000 10 N 15.705005 14.236686 13.662881 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436153 12 C 1.320615 2.198035 1.340119 7.204237 14.605614 13 C 3.609086 2.433097 1.453518 4.888171 12.315446 14 C 4.484008 2.892870 2.443153 3.775323 11.368028 15 C 4.972786 3.805762 3.318904 3.610002 10.981126 16 C 5.597740 4.305517 4.239017 4.034943 11.145337 17 C 6.194040 5.264367 5.171960 4.840999 11.401343 18 C 6.469056 5.932632 5.542195 5.118265 11.272120 19 C 5.715801 5.420852 4.766324 5.066568 11.466090 20 C 4.815667 4.329885 3.560368 4.530883 11.476779 21 C 5.798747 4.358203 3.772315 2.408734 9.944349 22 C 7.093831 5.403575 5.045648 1.298928 8.870311 23 C 9.187229 7.245566 7.168488 2.302758 7.767649 24 C 9.313155 7.569954 7.251333 1.377527 6.860949 25 C 10.645092 8.982918 8.578008 2.458231 5.386504 26 C 11.820493 10.043438 9.749964 3.742852 4.826564 27 C 13.055957 11.343380 10.981321 4.878061 3.505847 28 C 13.238238 11.693910 11.181090 5.072015 2.591290 29 C 12.208335 10.805621 10.183195 4.219053 3.506930 30 C 10.880797 9.433904 8.845025 2.834874 4.828224 31 C 14.597871 13.098613 12.548913 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594063 16.202760 33 H 2.148282 3.227061 2.129413 7.348751 14.523532 34 H 5.899911 4.285010 4.496692 4.121361 11.230652 35 H 7.507776 7.015443 6.624483 5.558418 11.031501 36 H 6.055548 4.902422 4.049970 2.562275 9.697838 37 H 10.039431 8.014989 8.054927 3.345665 7.735857 38 H 11.859086 9.958323 9.807022 4.102718 5.627155 39 H 13.963720 12.180893 11.888025 5.843205 3.487288 40 H 12.528793 11.279682 10.551755 4.847799 3.489255 41 H 10.106171 8.806832 8.110787 2.455359 5.645454 42 H 3.933639 3.308713 2.067981 4.952644 12.117684 43 H 4.151311 2.776763 2.082977 5.066561 12.358640 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072800 3.612200 1.516171 0.000000 15 C 4.731655 4.148066 2.692723 1.563602 0.000000 16 C 5.132435 5.062415 3.899586 2.590132 1.480741 17 C 5.867302 5.754841 4.988122 3.820769 2.452039 18 C 6.439243 5.894803 5.303421 4.366665 2.817584 19 C 5.903423 4.977924 4.498849 3.876073 2.431467 20 C 4.958840 3.928395 3.173278 2.670065 1.470811 21 C 5.506200 4.804837 2.594686 1.469092 1.578583 22 C 6.625657 6.179690 3.870166 2.618191 2.687879 23 C 8.501738 8.398495 6.064310 4.790499 4.901877 24 C 8.810604 8.385145 6.021587 4.834084 4.744964 25 C 10.213667 9.657650 7.296263 6.185329 5.978917 26 C 11.294006 10.883959 8.493396 7.339847 7.189670 27 C 12.587101 12.074272 9.690145 8.585293 8.363785 28 C 12.906621 12.178421 9.852159 8.844089 8.515878 29 C 11.981614 11.103535 8.848224 7.919876 7.528620 30 C 10.617394 9.800576 7.522728 6.552119 6.202364 31 C 14.303602 13.513955 11.208087 10.236551 9.872009 32 H 1.080547 3.136106 4.464358 4.894638 5.513927 33 H 3.149958 1.079869 2.880972 4.053460 4.430304 34 H 5.197540 5.479524 4.174302 2.767263 2.220008 35 H 7.500990 6.944296 6.341647 5.369186 3.808622 36 H 5.981098 4.911006 2.752457 2.177437 2.208695 37 H 9.265881 9.315650 7.002900 5.730057 5.880672 38 H 11.218141 11.004260 8.612779 7.405087 7.358889 39 H 13.434723 13.015313 10.614146 9.482871 9.297332 40 H 12.413080 11.377948 9.217075 8.392192 7.929552 41 H 9.946226 8.985027 6.792065 5.917248 5.504176 42 H 4.147775 2.668033 1.085340 2.173876 2.900697 43 H 3.891908 3.181906 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726215 2.348637 1.331099 0.000000 21 C 2.639932 3.738556 4.072444 3.649119 2.647985 22 C 3.121596 4.174631 4.698650 4.621206 3.882739 23 C 4.785886 5.661897 6.402821 6.682499 6.159558 24 C 4.870222 5.629397 6.069209 6.227928 5.781370 25 C 6.118879 6.704885 6.957916 7.136218 6.837816 26 C 7.170691 7.730482 8.093589 8.394621 8.130074 27 C 8.376610 8.835429 9.065530 9.361910 9.187251 28 C 8.673045 9.045976 9.053646 9.244707 9.142646 29 C 7.833419 8.193682 8.059695 8.123945 8.020968 30 C 6.530048 6.990660 6.953399 6.993807 6.790553 31 C 10.033629 10.335303 10.259559 10.452782 10.419154 32 H 5.683701 6.352568 7.050777 6.664103 5.818006 33 H 5.512106 6.108371 5.997789 4.906493 3.912821 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088431 2.159376 3.324212 36 H 3.479082 4.392222 4.390447 3.713417 2.720268 37 H 5.619683 6.445042 7.273496 7.654802 7.171867 38 H 7.207298 7.828931 8.374254 8.754151 8.438675 39 H 9.226032 9.678054 9.979011 10.341495 10.175448 40 H 8.335901 8.617529 8.306565 8.277444 8.240781 41 H 5.999264 6.448111 6.267683 6.160399 5.941935 42 H 4.300917 5.232549 5.251339 4.240193 2.941509 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615178 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338136 7.345651 9.049410 9.481288 10.915271 33 H 5.014024 6.460821 8.788446 8.611792 9.788549 34 H 2.958762 3.085248 4.333432 4.716033 6.054162 35 H 4.906553 5.345615 6.812941 6.394521 7.102599 36 H 1.084779 2.124169 4.474047 3.904575 4.934750 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870164 5.066407 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149635 6.477903 6.206915 7.349199 43 H 3.054661 4.068435 6.032757 6.077616 7.347038 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649175 12.782020 11.406994 33 H 11.075719 12.195969 12.177652 11.026460 9.778884 34 H 6.963874 8.241734 8.708411 8.008073 6.685951 35 H 8.175143 9.033836 8.953273 7.990071 7.009707 36 H 6.265371 7.323522 7.298472 6.198986 4.910454 37 H 2.912973 4.248714 5.290388 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628812 9.735894 9.743100 8.636427 7.371663 43 H 8.471493 9.675025 9.898388 8.962358 7.650817 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099760 5.614541 6.077596 0.000000 35 H 10.073788 8.081535 6.992022 4.187408 0.000000 36 H 8.612402 6.909137 4.890156 3.967742 5.156855 37 H 6.630016 9.733931 9.761047 5.041222 7.628320 38 H 4.579614 11.774447 11.296493 6.840810 8.508395 39 H 2.672858 14.056277 13.178021 9.011602 9.923334 40 H 2.673562 13.262163 11.200368 8.629463 8.180748 41 H 4.594748 10.787895 8.889005 6.301289 6.373009 42 H 11.045023 5.197812 2.576430 4.786306 6.235075 43 H 11.252526 4.795474 3.548605 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629241 2.244677 0.000000 39 H 8.327347 4.695985 2.451711 0.000000 40 H 6.507733 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879413 10.712771 8.882904 43 H 3.189331 6.905933 8.535991 10.559264 9.376668 41 42 43 41 H 0.000000 42 H 6.533367 0.000000 43 H 6.995665 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194840 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963599400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1159 226. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 0.000000214 -0.000000384 2 9 0.000000547 0.000001956 -0.000000447 3 9 0.000001318 -0.000000260 0.000000653 4 8 -0.000000645 -0.000000098 -0.000000109 5 1 -0.000000498 -0.000000136 -0.000000226 6 7 0.000000663 -0.000000371 0.000000436 7 7 0.000000073 -0.000000412 0.000000021 8 7 0.000000294 -0.000000551 0.000000262 9 7 -0.000000165 -0.000000228 -0.000000127 10 7 -0.000000429 -0.000000211 -0.000000062 11 6 0.000000148 -0.000000341 0.000000213 12 6 0.000000815 -0.000000646 0.000000559 13 6 0.000000251 -0.000000837 0.000000372 14 6 -0.000000110 -0.000000252 0.000000107 15 6 0.000000570 0.000000359 -0.000000092 16 6 0.000000407 0.000000822 -0.000000058 17 6 0.000000606 0.000001422 -0.000000156 18 6 0.000001293 0.000001136 0.000000052 19 6 0.000001780 0.000000732 0.000000324 20 6 0.000001057 0.000000192 0.000000342 21 6 0.000000163 -0.000000343 0.000000261 22 6 -0.000000308 0.000000008 -0.000000167 23 6 -0.000001227 0.000000099 -0.000000444 24 6 -0.000000788 -0.000000090 -0.000000247 25 6 -0.000000682 -0.000000103 -0.000000203 26 6 -0.000001156 0.000000062 -0.000000373 27 6 -0.000001052 0.000000066 -0.000000454 28 6 -0.000000534 -0.000000143 -0.000000148 29 6 -0.000000059 -0.000000358 0.000000060 30 6 -0.000000109 -0.000000144 0.000000096 31 6 -0.000000450 -0.000000253 -0.000000181 32 1 -0.000000004 0.000000039 -0.000000035 33 1 0.000001161 -0.000000912 0.000000713 34 1 -0.000000168 0.000000961 -0.000000367 35 1 0.000001546 0.000001656 0.000000090 36 1 0.000000395 -0.000000642 0.000000296 37 1 -0.000001646 0.000000306 -0.000000690 38 1 -0.000001563 0.000000230 -0.000000638 39 1 -0.000001451 0.000000140 -0.000000596 40 1 0.000000371 -0.000000449 0.000000262 41 1 0.000000247 -0.000000371 0.000000229 42 1 0.000000608 -0.000001052 0.000000537 43 1 -0.000000210 -0.000001194 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000646 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 0.000000052 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 30 DE= 3.09D-11 DEPred=-7.94D-12 R=-3.89D+00 Trust test=-3.89D+00 RLast= 3.63D-05 DXMaxT set to 1.25D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00220 0.00370 0.00582 0.01060 Eigenvalues --- 0.01225 0.01486 0.01529 0.01636 0.01806 Eigenvalues --- 0.01869 0.01897 0.01984 0.02072 0.02102 Eigenvalues --- 0.02119 0.02170 0.02173 0.02206 0.02208 Eigenvalues --- 0.02225 0.02235 0.02238 0.02249 0.02386 Eigenvalues --- 0.02433 0.02471 0.02539 0.02592 0.02607 Eigenvalues --- 0.02901 0.03697 0.04019 0.05188 0.05586 Eigenvalues --- 0.05699 0.05767 0.06056 0.06554 0.07362 Eigenvalues --- 0.08208 0.08540 0.09233 0.10070 0.12437 Eigenvalues --- 0.13051 0.14412 0.15720 0.15860 0.15977 Eigenvalues --- 0.15994 0.16000 0.16003 0.16013 0.16130 Eigenvalues --- 0.16518 0.17781 0.19173 0.19787 0.21168 Eigenvalues --- 0.21994 0.22378 0.22831 0.22933 0.23884 Eigenvalues --- 0.23968 0.24149 0.24300 0.24458 0.24997 Eigenvalues --- 0.25132 0.25792 0.25925 0.26901 0.28266 Eigenvalues --- 0.29043 0.29981 0.30706 0.31990 0.32513 Eigenvalues --- 0.33269 0.33893 0.34389 0.35005 0.35133 Eigenvalues --- 0.35247 0.35320 0.35372 0.35422 0.35473 Eigenvalues --- 0.35505 0.35645 0.35668 0.35825 0.35873 Eigenvalues --- 0.35990 0.36399 0.36835 0.40480 0.42161 Eigenvalues --- 0.42764 0.43406 0.43923 0.46021 0.46300 Eigenvalues --- 0.46935 0.47967 0.48178 0.49204 0.49358 Eigenvalues --- 0.49993 0.51650 0.51958 0.52252 0.53215 Eigenvalues --- 0.54636 0.56490 0.56575 0.58745 0.60991 Eigenvalues --- 0.65197 0.67525 1.33861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.31632219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76211 0.23789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 -0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 -0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 0.00000 2.04572 A1 1.55317 0.00000 -0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 -0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 -0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90624 A21 1.97056 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00155 D91 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.134895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709312 5.285941 7.306046 2 9 0 -1.132009 7.888767 3.767481 3 9 0 3.824130 9.716029 3.925556 4 8 0 3.137194 5.681920 4.877141 5 1 0 3.382469 5.430044 3.960828 6 7 0 5.340642 7.387225 0.975005 7 7 0 4.515217 5.989800 2.530337 8 7 0 5.004576 7.109605 3.115735 9 7 0 2.011227 7.549456 8.469801 10 7 0 -0.426723 9.364331 15.448275 11 6 0 4.736987 6.207075 1.248181 12 6 0 5.486753 7.928401 2.170749 13 6 0 4.929779 7.268098 4.558649 14 6 0 3.523752 6.994315 5.055545 15 6 0 2.376767 8.047393 4.913040 16 6 0 1.038657 7.524826 4.553901 17 6 0 0.082889 8.355064 4.103128 18 6 0 0.275936 9.786758 4.206004 19 6 0 1.551927 10.216176 4.186366 20 6 0 2.586362 9.399776 4.374142 21 6 0 3.027475 7.622827 6.287175 22 6 0 2.277751 6.933949 7.357448 23 6 0 1.070673 5.488968 8.885064 24 6 0 1.324039 6.746131 9.352991 25 6 0 0.940339 7.292938 10.667595 26 6 0 0.255343 6.518262 11.610255 27 6 0 -0.098433 7.045794 12.839141 28 6 0 0.231090 8.369212 13.147883 29 6 0 0.915458 9.152984 12.215251 30 6 0 1.264220 8.615028 10.988342 31 6 0 -0.132996 8.920112 14.420718 32 1 0 4.453398 5.489539 0.491675 33 1 0 5.923034 8.890430 2.394974 34 1 0 0.834123 6.469442 4.670645 35 1 0 -0.580758 10.405308 4.467067 36 1 0 3.631553 8.428660 6.690251 37 1 0 0.555311 4.676038 9.373821 38 1 0 -0.006977 5.490366 11.388585 39 1 0 -0.628886 6.437780 13.562642 40 1 0 1.170618 10.178765 12.454932 41 1 0 1.794168 9.215693 10.260144 42 1 0 5.267058 8.269163 4.807797 43 1 0 5.591554 6.537604 5.030692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960356 5.284618 0.000000 4 O 2.845211 4.932304 4.201361 0.000000 5 H 3.743087 5.144241 4.308826 0.981443 0.000000 6 N 7.595000 7.067155 4.053257 4.794780 4.071872 7 N 5.583539 6.085045 4.038443 2.738837 1.908599 8 N 5.634112 6.220092 2.973669 2.937337 2.483212 9 N 2.563002 5.666293 5.350778 4.202701 5.167499 10 N 9.353706 11.794730 12.286842 11.747788 12.725957 11 C 6.834693 6.604550 4.507150 4.000559 3.130008 12 C 6.900936 6.808755 3.006540 4.229853 3.724806 13 C 4.674243 6.144628 2.759644 2.414696 2.475884 14 C 3.357899 4.912765 2.962234 1.379723 1.914499 15 C 3.714511 3.694452 2.419573 2.484955 2.961192 16 C 3.610635 2.337243 3.599312 2.811520 3.198953 17 C 4.724770 1.343901 3.985052 4.132019 4.411714 18 C 5.649972 2.403536 3.559962 5.048457 5.356455 19 C 5.836471 3.577124 2.341169 4.852806 5.129212 20 C 5.127272 4.059246 1.353999 3.791949 4.069814 21 C 2.869964 4.870410 3.254750 2.401532 3.216552 22 C 1.744046 5.042421 4.680720 2.908288 3.875456 23 C 1.715336 6.066342 7.074340 4.513445 5.440218 24 C 2.543733 6.207714 6.672915 4.945028 5.919851 25 C 3.989909 7.229191 7.722869 6.399289 7.376658 26 C 4.707320 8.081593 9.056299 7.371524 8.335278 27 C 6.081133 9.169182 10.097953 8.701890 9.672216 28 C 6.768956 9.491091 9.988752 9.169087 10.147506 29 C 6.299566 8.783802 8.803206 8.416190 9.385197 30 C 4.983998 7.642657 7.592646 7.032633 8.001065 31 C 8.198772 10.749566 11.244588 10.595277 11.573606 32 H 7.348953 6.905359 5.481855 4.582763 3.631178 33 H 7.407187 7.256772 2.725747 4.921036 4.569534 34 H 3.018604 2.587637 4.476117 2.442738 2.842226 35 H 6.285869 2.669509 4.491255 6.025092 6.380964 36 H 3.735090 5.614766 3.055805 3.328113 4.062448 37 H 2.445280 6.678302 8.109888 5.281860 6.153197 38 H 4.433347 8.068411 9.393104 7.233354 8.164775 39 H 6.777824 9.914821 11.110791 9.496979 10.454727 40 H 7.123268 9.274588 8.944580 9.028397 9.979601 41 H 4.916996 7.244164 6.670688 6.577841 7.518990 42 H 5.272421 6.494230 2.225717 3.351859 3.511357 43 H 4.670728 6.973353 3.800987 2.603777 2.692834 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202639 6.631721 6.149767 0.000000 10 N 15.704999 14.236690 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436153 12 C 1.320615 2.198035 1.340119 7.204230 14.605608 13 C 3.609086 2.433096 1.453518 4.888172 12.315448 14 C 4.484002 2.892875 2.443152 3.775323 11.368028 15 C 4.972775 3.805776 3.318905 3.610002 10.981123 16 C 5.597723 4.305530 4.239014 4.034944 11.145335 17 C 6.194016 5.264378 5.171955 4.841005 11.401346 18 C 6.469031 5.932643 5.542190 5.118274 11.272126 19 C 5.715782 5.420865 4.766321 5.066574 11.466093 20 C 4.815657 4.329900 3.560369 4.530882 11.476775 21 C 5.798741 4.358209 3.772314 2.408734 9.944349 22 C 7.093824 5.403580 5.045647 1.298928 8.870311 23 C 9.187222 7.245569 7.168487 2.302758 7.767649 24 C 9.313149 7.569957 7.251332 1.377527 6.860949 25 C 10.645086 8.982922 8.578008 2.458231 5.386504 26 C 11.820487 10.043441 9.749963 3.742852 4.826564 27 C 13.055951 11.343383 10.981321 4.878061 3.505847 28 C 13.238232 11.693914 11.181090 5.072015 2.591290 29 C 12.208329 10.805626 10.183196 4.219053 3.506930 30 C 10.880792 9.433909 8.845026 2.834874 4.828224 31 C 14.597865 13.098617 12.548913 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348740 14.523521 34 H 5.899897 4.285023 4.496691 4.121358 11.230647 35 H 7.507749 7.015454 6.624478 5.558431 11.031513 36 H 6.055544 4.902426 4.049970 2.562276 9.697838 37 H 10.039424 8.014992 8.054927 3.345665 7.735857 38 H 11.859079 9.958325 9.807020 4.102718 5.627155 39 H 13.963714 12.180896 11.888023 5.843205 3.487288 40 H 12.528788 11.279688 10.551757 4.847799 3.489255 41 H 10.106165 8.806838 8.110789 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952645 12.117686 43 H 4.151314 2.776754 2.082976 5.066563 12.358644 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072800 3.612193 1.516171 0.000000 15 C 4.731659 4.148052 2.692724 1.563603 0.000000 16 C 5.132436 5.062395 3.899585 2.590132 1.480741 17 C 5.867300 5.754814 4.988120 3.820769 2.452039 18 C 6.439240 5.894775 5.303420 4.366665 2.817584 19 C 5.903425 4.977900 4.498849 3.876075 2.431468 20 C 4.958846 3.928378 3.173278 2.670066 1.470810 21 C 5.506200 4.804829 2.594686 1.469092 1.578583 22 C 6.625657 6.179682 3.870166 2.618190 2.687879 23 C 8.501736 8.398489 6.064311 4.790499 4.901877 24 C 8.810603 8.385138 6.021588 4.834085 4.744964 25 C 10.213666 9.657643 7.296264 6.185329 5.978915 26 C 11.294005 10.883952 8.493395 7.339847 7.189672 27 C 12.587100 12.074266 9.690144 8.585293 8.363785 28 C 12.906620 12.178414 9.852161 8.844089 8.515876 29 C 11.981614 11.103529 8.848227 7.919877 7.528615 30 C 10.617395 9.800570 7.522731 6.552120 6.202359 31 C 14.303602 13.513949 11.208089 10.236551 9.872006 32 H 1.080547 3.136106 4.464357 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053449 4.430280 34 H 5.197541 5.479508 4.174301 2.767262 2.220008 35 H 7.500986 6.944267 6.341647 5.369188 3.808623 36 H 5.981099 4.911000 2.752457 2.177437 2.208695 37 H 9.265879 9.315644 7.002902 5.730057 5.880672 38 H 11.218140 11.004253 8.612777 7.405087 7.358893 39 H 13.434722 13.015307 10.614145 9.482870 9.297334 40 H 12.413081 11.377943 9.217080 8.392193 7.929545 41 H 9.946227 8.985021 6.792071 5.917249 5.504168 42 H 4.147776 2.668034 1.085340 2.173876 2.900697 43 H 3.891905 3.181913 1.092883 2.117784 3.553613 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346454 0.000000 20 C 2.437856 2.726215 2.348637 1.331099 0.000000 21 C 2.639932 3.738559 4.072449 3.649123 2.647985 22 C 3.121596 4.174636 4.698658 4.621212 3.882739 23 C 4.785887 5.661903 6.402828 6.682504 6.159558 24 C 4.870223 5.629403 6.069218 6.227933 5.781369 25 C 6.118879 6.704891 6.957925 7.136223 6.837814 26 C 7.170696 7.730495 8.093605 8.394631 8.130075 27 C 8.376613 8.835440 9.065545 9.361919 9.187251 28 C 8.673043 9.045981 9.053654 9.244711 9.142642 29 C 7.833413 8.193680 8.059696 8.123944 8.020961 30 C 6.530041 6.990658 6.953399 6.993806 6.790547 31 C 10.033627 10.335306 10.259566 10.452785 10.419150 32 H 5.683708 6.352573 7.050782 6.664111 5.818017 33 H 5.512076 6.108330 5.997745 4.906452 3.912789 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185493 1.088432 2.159377 3.324211 36 H 3.479082 4.392225 4.390453 3.713422 2.720267 37 H 5.619684 6.445046 7.273503 7.654807 7.171866 38 H 7.207308 7.828950 8.374276 8.754166 8.438679 39 H 9.226038 9.678068 9.979030 10.341507 10.175450 40 H 8.335892 8.617521 8.306560 8.277438 8.240772 41 H 5.999253 6.448101 6.267675 6.160391 5.941925 42 H 4.300916 5.232547 5.251338 4.240193 2.941509 43 H 4.683034 5.874430 6.284338 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025042 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419865 28 C 7.446219 6.306975 5.212708 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338138 7.345652 9.049409 9.481288 10.915272 33 H 5.014011 6.460809 8.788437 8.611781 9.788538 34 H 2.958760 3.085246 4.333430 4.716030 6.054159 35 H 4.906561 5.345625 6.812953 6.394535 7.102614 36 H 1.084779 2.124169 4.474047 3.904575 4.934750 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737188 2.160209 39 H 8.228349 6.870164 5.066407 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206916 7.349200 43 H 3.054662 4.068436 6.032759 6.077617 7.347040 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929156 13.251454 13.649176 12.782022 11.406995 33 H 11.075709 12.195958 12.177642 11.026450 9.778873 34 H 6.963876 8.241734 8.708407 8.008065 6.685942 35 H 8.175166 9.033859 8.953287 7.990077 7.009712 36 H 6.265370 7.323522 7.298472 6.198988 4.910456 37 H 2.912973 4.248715 5.290388 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628811 9.735894 9.743101 8.636431 7.371666 43 H 8.471492 9.675024 9.898392 8.962365 7.650823 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464580 4.165145 0.000000 34 H 10.099755 5.614548 6.077571 0.000000 35 H 10.073801 8.081538 6.991976 4.187407 0.000000 36 H 8.612403 6.909139 4.890145 3.967740 5.156864 37 H 6.630016 9.733929 9.761038 5.041220 7.628331 38 H 4.579614 11.774447 11.296482 6.840816 8.508425 39 H 2.672858 14.056278 13.178010 9.011604 9.923360 40 H 2.673562 13.262164 11.200358 8.629452 8.180747 41 H 4.594748 10.787896 8.888995 6.301276 6.373005 42 H 11.045025 5.197813 2.576430 4.786306 6.235076 43 H 11.252529 4.795468 3.548617 4.771523 7.305768 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629240 2.244677 0.000000 39 H 8.327346 4.695986 2.451711 0.000000 40 H 6.507735 6.336550 4.950243 4.296534 0.000000 41 H 4.091398 4.788404 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879411 10.712769 8.882909 43 H 3.189331 6.905935 8.535986 10.559262 9.376677 41 42 43 41 H 0.000000 42 H 6.533374 0.000000 43 H 6.995675 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194841 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964107433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000013 0.000012 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2664 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2754 1234. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 0.000000182 -0.000000443 2 9 0.000000544 0.000001946 -0.000000415 3 9 0.000001266 -0.000000285 0.000000559 4 8 -0.000000654 -0.000000155 -0.000000022 5 1 -0.000000488 -0.000000068 -0.000000229 6 7 0.000000835 -0.000000558 0.000000445 7 7 -0.000000265 -0.000000293 0.000000019 8 7 0.000000252 -0.000000638 0.000000260 9 7 -0.000000292 -0.000000224 -0.000000081 10 7 -0.000000324 -0.000000372 -0.000000385 11 6 0.000000175 -0.000000203 0.000000109 12 6 0.000000957 -0.000000680 0.000000594 13 6 0.000000213 -0.000000844 0.000000456 14 6 -0.000000025 -0.000000136 0.000000037 15 6 0.000000536 0.000000146 -0.000000023 16 6 0.000000289 0.000000824 -0.000000186 17 6 0.000000734 0.000001499 -0.000000162 18 6 0.000001317 0.000001189 0.000000102 19 6 0.000001465 0.000000620 0.000000355 20 6 0.000001322 0.000000389 0.000000331 21 6 0.000000128 -0.000000382 0.000000361 22 6 -0.000000370 -0.000000020 -0.000000130 23 6 -0.000001223 0.000000159 -0.000000391 24 6 -0.000000698 -0.000000034 -0.000000299 25 6 -0.000000690 -0.000000099 -0.000000200 26 6 -0.000001151 0.000000101 -0.000000421 27 6 -0.000001093 -0.000000118 -0.000000574 28 6 -0.000000497 -0.000000185 -0.000000248 29 6 0.000000047 -0.000000304 -0.000000072 30 6 -0.000000097 -0.000000205 0.000000058 31 6 -0.000000629 0.000000045 0.000000429 32 1 -0.000000029 0.000000055 -0.000000037 33 1 0.000001222 -0.000000946 0.000000692 34 1 -0.000000161 0.000000923 -0.000000379 35 1 0.000001602 0.000001642 0.000000107 36 1 0.000000438 -0.000000630 0.000000290 37 1 -0.000001628 0.000000287 -0.000000698 38 1 -0.000001586 0.000000240 -0.000000647 39 1 -0.000001491 0.000000144 -0.000000563 40 1 0.000000396 -0.000000426 0.000000304 41 1 0.000000262 -0.000000380 0.000000259 42 1 0.000000630 -0.000001023 0.000000545 43 1 -0.000000211 -0.000001186 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000073 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 31 DE= -3.55D-11 DEPred=-1.13D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 6.64D-05 DXMaxT set to 1.25D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00071 0.00239 0.00282 0.00624 0.01055 Eigenvalues --- 0.01282 0.01480 0.01536 0.01652 0.01806 Eigenvalues --- 0.01878 0.01896 0.01949 0.02076 0.02101 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02230 0.02235 0.02241 0.02302 0.02387 Eigenvalues --- 0.02443 0.02484 0.02542 0.02582 0.02609 Eigenvalues --- 0.02807 0.03645 0.04022 0.05237 0.05631 Eigenvalues --- 0.05717 0.05804 0.06117 0.06595 0.07422 Eigenvalues --- 0.08462 0.08711 0.09216 0.10383 0.12465 Eigenvalues --- 0.13006 0.14187 0.15813 0.15878 0.15978 Eigenvalues --- 0.15995 0.16000 0.16005 0.16013 0.16139 Eigenvalues --- 0.16629 0.17785 0.19195 0.19941 0.21210 Eigenvalues --- 0.22012 0.22538 0.22809 0.22929 0.23887 Eigenvalues --- 0.24021 0.24231 0.24335 0.24420 0.24994 Eigenvalues --- 0.25169 0.25602 0.25947 0.27013 0.28454 Eigenvalues --- 0.29077 0.29844 0.30703 0.32174 0.32488 Eigenvalues --- 0.33276 0.34016 0.34368 0.35009 0.35133 Eigenvalues --- 0.35244 0.35318 0.35367 0.35421 0.35473 Eigenvalues --- 0.35501 0.35636 0.35699 0.35831 0.35902 Eigenvalues --- 0.35989 0.36420 0.36742 0.40602 0.42261 Eigenvalues --- 0.42763 0.43647 0.44472 0.46024 0.46354 Eigenvalues --- 0.46881 0.47907 0.48244 0.49188 0.49749 Eigenvalues --- 0.50192 0.51646 0.51838 0.52370 0.53616 Eigenvalues --- 0.54539 0.56579 0.56996 0.58751 0.61084 Eigenvalues --- 0.65205 0.67330 1.31912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.50189624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07024 0.92976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79819 0.00000 0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 -0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 -0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 -0.00000 0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 -0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 -0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 -0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 0.00000 0.00000 1.87474 A20 1.90624 0.00000 -0.00000 0.00000 -0.00000 1.90624 A21 1.97056 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 -0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 -0.00000 0.00000 0.00000 3.12702 D3 -0.00878 -0.00000 0.00000 0.00000 0.00000 -0.00878 D4 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13853 D5 -0.81119 -0.00000 -0.00001 0.00001 0.00000 -0.81119 D6 1.74057 0.00000 -0.00001 0.00001 0.00000 1.74058 D7 2.96188 0.00000 -0.00001 0.00001 0.00000 2.96188 D8 -0.00839 -0.00000 0.00000 -0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 0.00000 0.00000 3.13378 D10 0.00811 0.00000 -0.00000 0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 -0.00000 0.00000 0.00000 -3.12961 D12 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D13 3.12699 0.00000 0.00000 -0.00001 -0.00000 3.12699 D14 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 -0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 -0.00000 -0.00000 0.00001 0.00000 -3.13019 D19 0.00771 -0.00000 -0.00000 0.00001 0.00000 0.00772 D20 -0.87468 0.00000 0.00002 -0.00002 -0.00001 -0.87468 D21 -3.02941 0.00000 0.00002 -0.00002 -0.00001 -3.02942 D22 1.18309 0.00000 0.00002 -0.00002 -0.00001 1.18309 D23 2.24840 0.00000 0.00002 -0.00003 -0.00001 2.24839 D24 0.09366 0.00000 0.00002 -0.00003 -0.00001 0.09365 D25 -1.97702 0.00000 0.00002 -0.00003 -0.00001 -1.97703 D26 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D27 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D28 0.00136 0.00000 -0.00000 0.00000 0.00000 0.00136 D29 -3.14009 0.00000 -0.00000 0.00000 -0.00000 -3.14009 D30 1.14594 0.00000 0.00000 -0.00000 0.00000 1.14594 D31 -1.35999 0.00000 0.00000 0.00000 0.00000 -1.35999 D32 -2.66815 -0.00000 0.00000 -0.00000 -0.00000 -2.66815 D33 -3.02431 0.00000 0.00000 -0.00000 0.00000 -3.02431 D34 0.75294 0.00000 0.00000 0.00000 0.00000 0.75294 D35 -0.55522 -0.00000 -0.00000 0.00000 -0.00000 -0.55522 D36 -0.92812 0.00000 0.00000 -0.00000 0.00000 -0.92812 D37 2.84914 0.00000 0.00000 0.00000 0.00000 2.84914 D38 1.54097 -0.00000 -0.00000 0.00000 0.00000 1.54097 D39 -0.04135 0.00000 0.00000 -0.00000 -0.00000 -0.04136 D40 -2.56471 0.00000 -0.00000 -0.00000 -0.00000 -2.56471 D41 2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09876 -0.00000 -0.00000 0.00000 0.00000 0.09876 D44 2.66943 0.00000 -0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86458 -0.00000 -0.00001 0.00001 0.00000 -2.86458 D48 0.29112 -0.00000 -0.00000 0.00000 -0.00000 0.29112 D49 -0.27050 -0.00000 -0.00000 0.00001 0.00000 -0.27050 D50 2.88520 -0.00000 -0.00000 0.00000 0.00000 2.88520 D51 2.30471 -0.00000 -0.00001 0.00001 -0.00000 2.30471 D52 -0.82277 0.00000 -0.00001 0.00001 -0.00000 -0.82277 D53 0.05473 0.00000 0.00001 -0.00001 -0.00000 0.05473 D54 3.05488 -0.00000 0.00001 -0.00001 -0.00000 3.05488 D55 -2.49651 0.00000 0.00001 -0.00001 -0.00000 -2.49651 D56 0.50364 -0.00000 0.00001 -0.00001 -0.00000 0.50364 D57 1.21945 0.00000 0.00001 -0.00001 -0.00000 1.21944 D58 -2.06359 0.00000 0.00001 -0.00001 -0.00000 -2.06359 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56196 -0.00000 0.00000 -0.00000 -0.00000 -2.56196 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92504 -0.00000 0.00000 -0.00000 -0.00000 2.92504 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 0.00000 -0.00000 2.67858 D73 2.75120 -0.00000 -0.00001 0.00001 0.00000 2.75120 D74 -0.24384 0.00000 -0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 0.00000 0.00000 -0.00001 -0.00001 -0.10411 D76 3.01145 0.00000 -0.00000 -0.00001 -0.00001 3.01144 D77 1.23210 -0.00000 -0.00000 -0.00001 -0.00001 1.23209 D78 -1.93553 -0.00000 -0.00000 -0.00000 -0.00001 -1.93554 D79 -2.69911 -0.00000 -0.00000 -0.00001 -0.00001 -2.69912 D80 0.41645 0.00000 -0.00000 -0.00001 -0.00001 0.41644 D81 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D84 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12843 -0.00000 -0.00001 -0.00003 -0.00004 -3.12848 D86 0.01319 -0.00000 -0.00001 -0.00003 -0.00004 0.01315 D87 0.01332 -0.00000 -0.00001 -0.00003 -0.00005 0.01327 D88 -3.12823 -0.00000 -0.00001 -0.00003 -0.00005 -3.12828 D89 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 -0.00000 -0.00000 -0.00001 0.00155 D91 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00001 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.436394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709313 5.285945 7.306046 2 9 0 -1.132011 7.888736 3.767471 3 9 0 3.824115 9.716036 3.925555 4 8 0 3.137205 5.681922 4.877148 5 1 0 3.382485 5.430044 3.960837 6 7 0 5.340635 7.387231 0.975006 7 7 0 4.515235 5.989799 2.530345 8 7 0 5.004578 7.109614 3.115737 9 7 0 2.011227 7.549459 8.469802 10 7 0 -0.426708 9.364327 15.448283 11 6 0 4.736999 6.207073 1.248187 12 6 0 5.486741 7.928413 2.170748 13 6 0 4.929780 7.268111 4.558651 14 6 0 3.523754 6.994321 5.055546 15 6 0 2.376762 8.047390 4.913036 16 6 0 1.038657 7.524813 4.553897 17 6 0 0.082883 8.355043 4.103119 18 6 0 0.275920 9.786738 4.205992 19 6 0 1.551908 10.216166 4.186356 20 6 0 2.586348 9.399774 4.374137 21 6 0 3.027471 7.622833 6.287174 22 6 0 2.277751 6.933953 7.357448 23 6 0 1.070674 5.488971 8.885064 24 6 0 1.324039 6.746135 9.352991 25 6 0 0.940341 7.292941 10.667596 26 6 0 0.255298 6.518280 11.610236 27 6 0 -0.098475 7.045811 12.839124 28 6 0 0.231098 8.369211 13.147888 29 6 0 0.915511 9.152968 12.215276 30 6 0 1.264270 8.615014 10.988364 31 6 0 -0.132984 8.920109 14.420725 32 1 0 4.453419 5.489530 0.491684 33 1 0 5.923007 8.890451 2.394967 34 1 0 0.834130 6.469427 4.670642 35 1 0 -0.580779 10.405283 4.467051 36 1 0 3.631543 8.428672 6.690248 37 1 0 0.555315 4.676039 9.373822 38 1 0 -0.007065 5.490400 11.388547 39 1 0 -0.628964 6.437810 13.562608 40 1 0 1.170709 10.178735 12.454974 41 1 0 1.794252 9.215667 10.260182 42 1 0 5.267053 8.269179 4.807796 43 1 0 5.591559 6.537622 5.030697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231554 0.000000 3 F 5.960353 5.284619 0.000000 4 O 2.845211 4.932304 4.201362 0.000000 5 H 3.743086 5.144242 4.308829 0.981443 0.000000 6 N 7.594997 7.067143 4.053259 4.794778 4.071870 7 N 5.583541 6.085050 4.038452 2.738839 1.908601 8 N 5.634113 6.220089 2.973673 2.937337 2.483211 9 N 2.563002 5.666302 5.350775 4.202700 5.167498 10 N 9.353705 11.794753 12.286840 11.747786 12.725956 11 C 6.834691 6.604548 4.507158 4.000559 3.130008 12 C 6.900934 6.808743 3.006537 4.229851 3.724804 13 C 4.674246 6.144628 2.759644 2.414696 2.475883 14 C 3.357900 4.912765 2.962234 1.379723 1.914500 15 C 3.714507 3.694452 2.419572 2.484954 2.961193 16 C 3.610628 2.337243 3.599312 2.811520 3.198954 17 C 4.724762 1.343901 3.985053 4.132019 4.411716 18 C 5.649964 2.403536 3.559962 5.048457 5.356457 19 C 5.836465 3.577124 2.341170 4.852806 5.129214 20 C 5.127267 4.059246 1.353999 3.791950 4.069817 21 C 2.869963 4.870411 3.254747 2.401531 3.216552 22 C 1.744046 5.042423 4.680717 2.908287 3.875455 23 C 1.715336 6.066338 7.074337 4.513444 5.440217 24 C 2.543732 6.207718 6.672912 4.945027 5.919850 25 C 3.989908 7.229201 7.722866 6.399288 7.376657 26 C 4.707320 8.081568 9.056291 7.371524 8.335278 27 C 6.081133 9.169166 10.097946 8.701890 9.672216 28 C 6.768956 9.491109 9.988750 9.169085 10.147505 29 C 6.299565 8.783851 8.803209 8.416187 9.385195 30 C 4.983998 7.642706 7.592650 7.032630 8.001063 31 C 8.198772 10.749586 11.244586 10.595275 11.573605 32 H 7.348952 6.905360 5.481865 4.582763 3.631178 33 H 7.407184 7.256754 2.725736 4.921033 4.569531 34 H 3.018597 2.587637 4.476118 2.442737 2.842227 35 H 6.285860 2.669509 4.491255 6.025091 6.380966 36 H 3.735091 5.614766 3.055800 3.328113 4.062448 37 H 2.445280 6.678298 8.109885 5.281860 6.153196 38 H 4.433347 8.068354 9.393092 7.233356 8.164776 39 H 6.777824 9.914785 11.110781 9.496979 10.454727 40 H 7.123268 9.274661 8.944587 9.028393 9.979599 41 H 4.916996 7.244243 6.670697 6.577836 7.518988 42 H 5.272424 6.494231 2.225716 3.351859 3.511357 43 H 4.670733 6.973353 3.800988 2.603777 2.692832 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202637 6.631723 6.149766 0.000000 10 N 15.704996 14.236691 13.662879 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436153 12 C 1.320615 2.198035 1.340119 7.204227 14.605603 13 C 3.609086 2.433096 1.453518 4.888171 12.315444 14 C 4.483999 2.892878 2.443152 3.775322 11.368027 15 C 4.972770 3.805781 3.318904 3.610005 10.981128 16 C 5.597715 4.305535 4.239012 4.034949 11.145347 17 C 6.194006 5.264384 5.171953 4.841012 11.401363 18 C 6.469022 5.932649 5.542189 5.118280 11.272144 19 C 5.715776 5.420873 4.766322 5.066578 11.466104 20 C 4.815653 4.329907 3.560370 4.530883 11.476780 21 C 5.798738 4.358212 3.772314 2.408734 9.944348 22 C 7.093821 5.403582 5.045647 1.298928 8.870311 23 C 9.187219 7.245571 7.168488 2.302758 7.767649 24 C 9.313146 7.569959 7.251332 1.377527 6.860949 25 C 10.645083 8.982923 8.578007 2.458231 5.386504 26 C 11.820485 10.043445 9.749966 3.742852 4.826564 27 C 13.055948 11.343386 10.981323 4.878061 3.505847 28 C 13.238229 11.693915 11.181088 5.072015 2.591290 29 C 12.208326 10.805625 10.183190 4.219053 3.506930 30 C 10.880788 9.433908 8.845020 2.834873 4.828224 31 C 14.597862 13.098618 12.548911 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202763 33 H 2.148282 3.227062 2.129413 7.348734 14.523515 34 H 5.899888 4.285026 4.496688 4.121364 11.230659 35 H 7.507740 7.015461 6.624477 5.558438 11.031535 36 H 6.055542 4.902429 4.049971 2.562274 9.697836 37 H 10.039421 8.014993 8.054927 3.345665 7.735857 38 H 11.859077 9.958330 9.807028 4.102719 5.627154 39 H 13.963712 12.180900 11.888028 5.843205 3.487289 40 H 12.528784 11.279685 10.551748 4.847799 3.489255 41 H 10.106162 8.806835 8.110779 2.455358 5.645454 42 H 3.933640 3.308714 2.067981 4.952644 12.117682 43 H 4.151316 2.776751 2.082976 5.066561 12.358636 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481685 2.539347 0.000000 14 C 4.072800 3.612189 1.516171 0.000000 15 C 4.731659 4.148045 2.692725 1.563603 0.000000 16 C 5.132434 5.062386 3.899585 2.590132 1.480741 17 C 5.867299 5.754802 4.988120 3.820769 2.452039 18 C 6.439241 5.894764 5.303420 4.366665 2.817584 19 C 5.903428 4.977891 4.498850 3.876075 2.431469 20 C 4.958850 3.928371 3.173279 2.670066 1.470810 21 C 5.506201 4.804826 2.594687 1.469092 1.578584 22 C 6.625656 6.179679 3.870166 2.618190 2.687879 23 C 8.501735 8.398486 6.064313 4.790500 4.901875 24 C 8.810603 8.385135 6.021588 4.834085 4.744965 25 C 10.213666 9.657640 7.296263 6.185329 5.978918 26 C 11.294005 10.883952 8.493402 7.339848 7.189664 27 C 12.587100 12.074265 9.690149 8.585294 8.363780 28 C 12.906620 12.178411 9.852158 8.844088 8.515880 29 C 11.981614 11.103523 8.848217 7.919874 7.528629 30 C 10.617394 9.800563 7.522721 6.552117 6.202374 31 C 14.303602 13.513945 11.208085 10.236550 9.872011 32 H 1.080547 3.136106 4.464357 4.894641 5.513937 33 H 3.149958 1.079869 2.880974 4.053444 4.430269 34 H 5.197539 5.479499 4.174301 2.767262 2.220008 35 H 7.500987 6.944256 6.341648 5.369188 3.808623 36 H 5.981100 4.910998 2.752458 2.177437 2.208695 37 H 9.265877 9.315642 7.002903 5.730058 5.880670 38 H 11.218139 11.004255 8.612792 7.405090 7.358877 39 H 13.434721 13.015307 10.614155 9.482872 9.297323 40 H 12.413081 11.377934 9.217063 8.392189 7.929566 41 H 9.946227 8.985012 6.792051 5.917245 5.504194 42 H 4.147776 2.668034 1.085340 2.173876 2.900698 43 H 3.891903 3.181916 1.092883 2.117784 3.553613 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764398 2.372496 1.346454 0.000000 20 C 2.437856 2.726215 2.348636 1.331099 0.000000 21 C 2.639932 3.738559 4.072449 3.649123 2.647984 22 C 3.121598 4.174638 4.698658 4.621212 3.882738 23 C 4.785885 5.661899 6.402824 6.682501 6.159555 24 C 4.870225 5.629406 6.069220 6.227934 5.781368 25 C 6.118885 6.704898 6.957931 7.136227 6.837815 26 C 7.170682 7.730474 8.093583 8.394614 8.130064 27 C 8.376604 8.835426 9.065529 9.361907 9.187242 28 C 8.673053 9.045994 9.053668 9.244719 9.142646 29 C 7.833440 8.193720 8.059738 8.123973 8.020977 30 C 6.530070 6.990698 6.953442 6.993836 6.790563 31 C 10.033638 10.335322 10.259582 10.452795 10.419154 32 H 5.683709 6.352575 7.050786 6.664117 5.818023 33 H 5.512062 6.108313 5.997727 4.906435 3.912775 34 H 1.081342 2.107606 3.395888 3.845490 3.427115 35 H 3.305635 2.185493 1.088432 2.159377 3.324211 36 H 3.479082 4.392225 4.390453 3.713420 2.720265 37 H 5.619681 6.445043 7.273498 7.654803 7.171863 38 H 7.207275 7.828904 8.374229 8.754132 8.438658 39 H 9.226018 9.678039 9.978998 10.341483 10.175435 40 H 8.335932 8.617581 8.306625 8.277485 8.240798 41 H 5.999300 6.448169 6.267749 6.160446 5.941956 42 H 4.300916 5.232548 5.251339 4.240195 2.941510 43 H 4.683034 5.874430 6.284339 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821907 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481289 10.915273 33 H 5.014006 6.460804 8.788433 8.611776 9.788533 34 H 2.958761 3.085248 4.333428 4.716033 6.054165 35 H 4.906561 5.345626 6.812948 6.394537 7.102621 36 H 1.084779 2.124169 4.474048 3.904575 4.934749 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725610 2.737188 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760806 4.149637 6.477906 6.206917 7.349200 43 H 3.054663 4.068437 6.032763 6.077618 7.347039 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649177 12.782025 11.406998 33 H 11.075707 12.195956 12.177636 11.026440 9.778863 34 H 6.963864 8.241727 8.708416 8.008090 6.685969 35 H 8.175139 9.033840 8.953304 7.990129 7.009764 36 H 6.265374 7.323524 7.298470 6.198981 4.910449 37 H 2.912973 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628820 9.735900 9.743099 8.636420 7.371655 43 H 8.471505 9.675034 9.898386 8.962345 7.650803 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464574 4.165145 0.000000 34 H 10.099765 5.614547 6.077559 0.000000 35 H 10.073821 8.081542 6.991959 4.187407 0.000000 36 H 8.612401 6.909141 4.890141 3.967740 5.156864 37 H 6.630016 9.733928 9.761035 5.041218 7.628325 38 H 4.579614 11.774444 11.296485 6.840786 8.508368 39 H 2.672858 14.056276 13.178011 9.011587 9.923322 40 H 2.673562 13.262169 11.200345 8.629488 8.180827 41 H 4.594748 10.787901 8.888981 6.301319 6.373094 42 H 11.045022 5.197813 2.576431 4.786306 6.235077 43 H 11.252523 4.795466 3.548623 4.771522 7.305769 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507725 6.336550 4.950243 4.296534 0.000000 41 H 4.091384 4.788405 4.289005 4.949190 2.476574 42 H 2.498791 7.480623 8.879427 10.712780 8.882892 43 H 3.189333 6.905939 8.536014 10.559279 9.376647 41 42 43 41 H 0.000000 42 H 6.533353 0.000000 43 H 6.995640 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194839 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963783235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000028 -0.000022 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 909 273. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2338 1819. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001032 0.000000107 -0.000000416 2 9 0.000000532 0.000001937 -0.000000415 3 9 0.000001189 -0.000000308 0.000000590 4 8 -0.000000530 -0.000000112 -0.000000249 5 1 -0.000000530 -0.000000061 -0.000000087 6 7 0.000000820 -0.000000470 0.000000332 7 7 -0.000000156 -0.000000241 0.000000064 8 7 0.000000304 -0.000000683 0.000000271 9 7 -0.000000272 -0.000000169 -0.000000037 10 7 -0.000000396 -0.000000272 -0.000000149 11 6 0.000000166 -0.000000272 0.000000153 12 6 0.000000847 -0.000000704 0.000000648 13 6 0.000000190 -0.000000762 0.000000372 14 6 -0.000000167 -0.000000396 0.000000148 15 6 0.000000583 0.000000419 -0.000000007 16 6 0.000000271 0.000000863 -0.000000184 17 6 0.000000776 0.000001318 -0.000000155 18 6 0.000001346 0.000001287 0.000000091 19 6 0.000001569 0.000000683 0.000000358 20 6 0.000001293 0.000000257 0.000000308 21 6 0.000000243 -0.000000323 0.000000278 22 6 -0.000000474 -0.000000086 -0.000000136 23 6 -0.000001202 0.000000195 -0.000000483 24 6 -0.000000716 -0.000000043 -0.000000255 25 6 -0.000000651 -0.000000055 -0.000000212 26 6 -0.000001128 0.000000086 -0.000000477 27 6 -0.000001073 0.000000012 -0.000000408 28 6 -0.000000532 -0.000000193 -0.000000173 29 6 -0.000000046 -0.000000266 0.000000050 30 6 -0.000000121 -0.000000306 0.000000010 31 6 -0.000000513 -0.000000123 0.000000037 32 1 -0.000000030 0.000000038 -0.000000039 33 1 0.000001205 -0.000000941 0.000000722 34 1 -0.000000174 0.000000927 -0.000000392 35 1 0.000001568 0.000001631 0.000000087 36 1 0.000000433 -0.000000629 0.000000339 37 1 -0.000001618 0.000000305 -0.000000696 38 1 -0.000001536 0.000000224 -0.000000642 39 1 -0.000001434 0.000000149 -0.000000569 40 1 0.000000353 -0.000000448 0.000000277 41 1 0.000000236 -0.000000367 0.000000211 42 1 0.000000618 -0.000001012 0.000000554 43 1 -0.000000212 -0.000001196 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 32 DE= 1.82D-11 DEPred=-9.44D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 9.72D-05 DXMaxT set to 6.27D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00218 0.00272 0.00560 0.01048 Eigenvalues --- 0.01256 0.01466 0.01551 0.01615 0.01805 Eigenvalues --- 0.01876 0.01899 0.01973 0.02072 0.02100 Eigenvalues --- 0.02119 0.02170 0.02174 0.02206 0.02209 Eigenvalues --- 0.02232 0.02236 0.02240 0.02270 0.02390 Eigenvalues --- 0.02436 0.02466 0.02537 0.02588 0.02606 Eigenvalues --- 0.02854 0.03698 0.04232 0.05241 0.05627 Eigenvalues --- 0.05718 0.05802 0.06138 0.06578 0.07413 Eigenvalues --- 0.08412 0.08582 0.09253 0.10174 0.12452 Eigenvalues --- 0.13073 0.14472 0.15757 0.15874 0.15985 Eigenvalues --- 0.16000 0.16002 0.16011 0.16015 0.16141 Eigenvalues --- 0.16502 0.17779 0.19270 0.19884 0.21183 Eigenvalues --- 0.22011 0.22426 0.22854 0.22931 0.23909 Eigenvalues --- 0.24013 0.24225 0.24375 0.24477 0.24993 Eigenvalues --- 0.25165 0.25826 0.25939 0.27056 0.28546 Eigenvalues --- 0.29272 0.29954 0.30890 0.32059 0.32510 Eigenvalues --- 0.33266 0.34034 0.34410 0.35011 0.35130 Eigenvalues --- 0.35269 0.35334 0.35378 0.35421 0.35474 Eigenvalues --- 0.35503 0.35646 0.35692 0.35833 0.35934 Eigenvalues --- 0.36006 0.36517 0.36780 0.40597 0.42205 Eigenvalues --- 0.42770 0.44016 0.44160 0.46044 0.46434 Eigenvalues --- 0.46922 0.48050 0.48383 0.49489 0.49825 Eigenvalues --- 0.50298 0.51697 0.52132 0.52365 0.53465 Eigenvalues --- 0.54889 0.56513 0.56825 0.58753 0.60920 Eigenvalues --- 0.65232 0.67360 1.36864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.63697618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63295 0.36705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 -0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 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0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 -0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 0.00000 -0.00000 -0.00000 -0.00000 2.10688 A26 2.03456 -0.00000 -0.00000 0.00000 0.00000 2.03456 A27 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 0.00000 -0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 -0.00000 -0.00000 -0.00000 -0.00000 2.08141 A30 2.10307 0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 -0.00000 -0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07285 0.00000 -0.00000 0.00000 0.00000 2.07285 A36 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 -0.00000 -0.00000 -0.00000 -0.00000 2.02700 A38 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 0.00000 0.00000 2.17506 A40 2.13980 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2.12078 A59 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A60 2.07403 0.00000 -0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 -0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 -0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 -0.00000 -0.00001 3.12702 D3 -0.00878 0.00000 -0.00000 0.00000 0.00000 -0.00877 D4 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D5 -0.81119 0.00000 -0.00000 -0.00001 -0.00001 -0.81121 D6 1.74058 0.00000 -0.00000 -0.00001 -0.00001 1.74056 D7 2.96188 0.00000 -0.00000 -0.00001 -0.00001 2.96187 D8 -0.00839 -0.00000 -0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 -0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12699 0.00000 0.00000 0.00001 0.00001 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 -0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 -0.00000 -0.00001 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-0.92812 D37 2.84914 0.00000 -0.00000 -0.00000 -0.00000 2.84913 D38 1.54097 -0.00000 -0.00000 -0.00000 -0.00000 1.54097 D39 -0.04136 0.00000 0.00000 0.00000 0.00001 -0.04135 D40 -2.56471 0.00000 0.00000 0.00000 0.00000 -2.56471 D41 2.45216 0.00000 0.00000 0.00001 0.00001 2.45217 D42 -0.07120 -0.00000 0.00000 0.00001 0.00001 -0.07119 D43 0.09876 0.00000 -0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 -0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 -0.00000 -0.00000 0.21265 D47 -2.86458 -0.00000 -0.00000 -0.00001 -0.00001 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00001 -0.00001 0.29111 D49 -0.27050 -0.00000 -0.00000 -0.00001 -0.00001 -0.27051 D50 2.88520 -0.00000 -0.00000 -0.00001 -0.00001 2.88519 D51 2.30471 0.00000 0.00000 -0.00001 -0.00001 2.30470 D52 -0.82277 0.00000 0.00000 -0.00001 -0.00001 -0.82278 D53 0.05473 0.00000 0.00000 0.00002 0.00002 0.05475 D54 3.05488 -0.00000 0.00000 0.00001 0.00001 3.05490 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-3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.468520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709333 5.285935 7.306052 2 9 0 -1.132023 7.888757 3.767514 3 9 0 3.824111 9.716024 3.925524 4 8 0 3.137201 5.681919 4.877142 5 1 0 3.382466 5.430047 3.960825 6 7 0 5.340668 7.387220 0.975002 7 7 0 4.515197 5.989815 2.530328 8 7 0 5.004575 7.109610 3.115730 9 7 0 2.011227 7.549458 8.469798 10 7 0 -0.426736 9.364336 15.448267 11 6 0 4.736983 6.207084 1.248174 12 6 0 5.486781 7.928393 2.170748 13 6 0 4.929778 7.268105 4.558643 14 6 0 3.523752 6.994316 5.055541 15 6 0 2.376766 8.047389 4.913038 16 6 0 1.038654 7.524819 4.553909 17 6 0 0.082878 8.355056 4.103150 18 6 0 0.275923 9.786751 4.206030 19 6 0 1.551913 10.216169 4.186377 20 6 0 2.586353 9.399772 4.374136 21 6 0 3.027478 7.622829 6.287173 22 6 0 2.277757 6.933949 7.357448 23 6 0 1.070692 5.488964 8.885069 24 6 0 1.324045 6.746131 9.352990 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255321 6.518271 11.610243 27 6 0 -0.098459 7.045805 12.839127 28 6 0 0.231084 8.369215 13.147878 29 6 0 0.915474 9.152981 12.215255 30 6 0 1.264240 8.615024 10.988347 31 6 0 -0.133006 8.920117 14.420712 32 1 0 4.453385 5.489554 0.491666 33 1 0 5.923081 8.890413 2.394975 34 1 0 0.834125 6.469433 4.670649 35 1 0 -0.580768 10.405298 4.467110 36 1 0 3.631555 8.428663 6.690247 37 1 0 0.555338 4.676030 9.373829 38 1 0 -0.007016 5.490382 11.388565 39 1 0 -0.628929 6.437797 13.562620 40 1 0 1.170648 10.178756 12.454943 41 1 0 1.794204 9.215683 10.260157 42 1 0 5.267053 8.269172 4.807789 43 1 0 5.591557 6.537614 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960364 5.284613 0.000000 4 O 2.845209 4.932310 4.201360 0.000000 5 H 3.743084 5.144242 4.308816 0.981443 0.000000 6 N 7.595010 7.067205 4.053252 4.794790 4.071882 7 N 5.583534 6.085039 4.038416 2.738833 1.908597 8 N 5.634111 6.220107 2.973660 2.937340 2.483216 9 N 2.563002 5.666270 5.350792 4.202702 5.167498 10 N 9.353706 11.794692 12.286862 11.747788 12.725956 11 C 6.834696 6.604569 4.507128 4.000564 3.130013 12 C 6.900945 6.808803 3.006549 4.229863 3.724816 13 C 4.674239 6.144634 2.759646 2.414697 2.475887 14 C 3.357898 4.912767 2.962237 1.379723 1.914498 15 C 3.714513 3.694453 2.419573 2.484954 2.961185 16 C 3.610637 2.337243 3.599308 2.811523 3.198949 17 C 4.724769 1.343901 3.985048 4.132023 4.411713 18 C 5.649968 2.403537 3.559961 5.048460 5.356454 19 C 5.836468 3.577122 2.341170 4.852805 5.129207 20 C 5.127275 4.059246 1.353998 3.791950 4.069808 21 C 2.869963 4.870405 3.254762 2.401533 3.216551 22 C 1.744046 5.042408 4.680732 2.908288 3.875454 23 C 1.715336 6.066327 7.074350 4.513443 5.440216 24 C 2.543733 6.207689 6.672929 4.945028 5.919849 25 C 3.989909 7.229160 7.722884 6.399289 7.376657 26 C 4.707320 8.081543 9.056311 7.371524 8.335277 27 C 6.081133 9.169132 10.097967 8.701890 9.672215 28 C 6.768956 9.491055 9.988771 9.169087 10.147505 29 C 6.299566 8.783782 8.803228 8.416190 9.385196 30 C 4.983998 7.642641 7.592668 7.032632 8.001064 31 C 8.198772 10.749528 11.244607 10.595277 11.573606 32 H 7.348955 6.905370 5.481826 4.582766 3.631181 33 H 7.407199 7.256836 2.725782 4.921048 4.569545 34 H 3.018610 2.587638 4.476112 2.442739 2.842220 35 H 6.285860 2.669512 4.491255 6.025092 6.380962 36 H 3.735089 5.614761 3.055825 3.328114 4.062448 37 H 2.445280 6.678291 8.109898 5.281858 6.153195 38 H 4.433347 8.068349 9.393112 7.233354 8.164774 39 H 6.777824 9.914761 11.110803 9.496979 10.454726 40 H 7.123269 9.274578 8.944605 9.028397 9.979600 41 H 4.916996 7.244166 6.670714 6.577840 7.518988 42 H 5.272417 6.494232 2.225725 3.351859 3.511360 43 H 4.670722 6.973358 3.800992 2.603777 2.692842 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202650 6.631716 6.149768 0.000000 10 N 15.705010 14.236686 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204242 14.605620 13 C 3.609086 2.433098 1.453518 4.888172 12.315451 14 C 4.484011 2.892868 2.443153 3.775323 11.368030 15 C 4.972793 3.805759 3.318905 3.609999 10.981121 16 C 5.597752 4.305516 4.239020 4.034934 11.145323 17 C 6.194059 5.264369 5.171966 4.840985 11.401317 18 C 6.469075 5.932633 5.542200 5.118249 11.272092 19 C 5.715816 5.420850 4.766327 5.066559 11.466073 20 C 4.815675 4.329881 3.560368 4.530881 11.476774 21 C 5.798751 4.358202 3.772315 2.408735 9.944349 22 C 7.093835 5.403574 5.045648 1.298928 8.870311 23 C 9.187232 7.245564 7.168487 2.302757 7.767649 24 C 9.313159 7.569953 7.251334 1.377527 6.860949 25 C 10.645096 8.982917 8.578009 2.458231 5.386505 26 C 11.820497 10.043438 9.749966 3.742852 4.826564 27 C 13.055961 11.343380 10.981325 4.878061 3.505847 28 C 13.238243 11.693910 11.181092 5.072015 2.591290 29 C 12.208339 10.805621 10.183196 4.219053 3.506931 30 C 10.880802 9.433903 8.845026 2.834874 4.828225 31 C 14.597876 13.098613 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202760 33 H 2.148283 3.227061 2.129413 7.348757 14.523540 34 H 5.899921 4.285008 4.496694 4.121354 11.230641 35 H 7.507797 7.015445 6.624488 5.558397 11.031462 36 H 6.055551 4.902421 4.049970 2.562277 9.697841 37 H 10.039434 8.014987 8.054926 3.345665 7.735856 38 H 11.859089 9.958323 9.807025 4.102718 5.627154 39 H 13.963725 12.180894 11.888028 5.843205 3.487288 40 H 12.528798 11.279681 10.551756 4.847799 3.489256 41 H 10.106175 8.806831 8.110787 2.455359 5.645455 42 H 3.933639 3.308713 2.067981 4.952645 12.117689 43 H 4.151308 2.776766 2.082977 5.066564 12.358647 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481687 2.539346 0.000000 14 C 4.072801 3.612204 1.516171 0.000000 15 C 4.731657 4.148073 2.692722 1.563601 0.000000 16 C 5.132441 5.062426 3.899586 2.590132 1.480742 17 C 5.867313 5.754857 4.988123 3.820769 2.452039 18 C 6.439253 5.894820 5.303421 4.366664 2.817584 19 C 5.903429 4.977938 4.498849 3.876072 2.431466 20 C 4.958841 3.928403 3.173277 2.670066 1.470811 21 C 5.506201 4.804841 2.594684 1.469092 1.578583 22 C 6.625659 6.179693 3.870165 2.618190 2.687878 23 C 8.501738 8.398498 6.064309 4.790498 4.901877 24 C 8.810605 8.385149 6.021588 4.834085 4.744962 25 C 10.213668 9.657654 7.296265 6.185330 5.978913 26 C 11.294007 10.883964 8.493400 7.339848 7.189664 27 C 12.587102 12.074278 9.690149 8.585294 8.363779 28 C 12.906622 12.178426 9.852163 8.844090 8.515874 29 C 11.981616 11.103540 8.848226 7.919877 7.528618 30 C 10.617396 9.800580 7.522729 6.552120 6.202363 31 C 14.303604 13.513961 11.208091 10.236552 9.872004 32 H 1.080547 3.136106 4.464359 4.894638 5.513928 33 H 3.149958 1.079869 2.880971 4.053464 4.430314 34 H 5.197544 5.479532 4.174302 2.767262 2.220008 35 H 7.501002 6.944313 6.341646 5.369184 3.808621 36 H 5.981099 4.911009 2.752456 2.177438 2.208696 37 H 9.265881 9.315652 7.002899 5.730056 5.880673 38 H 11.218142 11.004265 8.612784 7.405088 7.358882 39 H 13.434724 13.015319 10.614152 9.482872 9.297325 40 H 12.413081 11.377952 9.217076 8.392193 7.929551 41 H 9.946228 8.985030 6.792064 5.917248 5.504177 42 H 4.147775 2.668033 1.085340 2.173875 2.900694 43 H 3.891909 3.181902 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448310 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639931 3.738554 4.072440 3.649117 2.647986 22 C 3.121592 4.174625 4.698644 4.621202 3.882740 23 C 4.785883 5.661891 6.402814 6.682496 6.159559 24 C 4.870214 5.629384 6.069195 6.227919 5.781369 25 C 6.118869 6.704866 6.957897 7.136206 6.837813 26 C 7.170676 7.730456 8.093562 8.394604 8.130068 27 C 8.376594 8.835402 9.065501 9.361892 9.187244 28 C 8.673032 9.045953 9.053621 9.244692 9.142642 29 C 7.833410 8.193665 8.059676 8.123935 8.020967 30 C 6.530041 6.990646 6.953383 6.993799 6.790553 31 C 10.033615 10.335278 10.259532 10.452766 10.419149 32 H 5.683706 6.352578 7.050787 6.664107 5.818005 33 H 5.512120 6.108391 5.997811 4.906512 3.912835 34 H 1.081342 2.107606 3.395889 3.845487 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392220 4.390444 3.713416 2.720271 37 H 5.619682 6.445038 7.273492 7.654800 7.171869 38 H 7.207280 7.828902 8.374225 8.754132 8.438668 39 H 9.226013 9.678023 9.978979 10.341475 10.175440 40 H 8.335895 8.617515 8.306549 8.277436 8.240782 41 H 5.999262 6.448104 6.267675 6.160396 5.941939 42 H 4.300915 5.232548 5.251336 4.240191 2.941507 43 H 4.683035 5.874433 6.284339 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419865 28 C 7.446219 6.306976 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772729 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338137 7.345651 9.049410 9.481288 10.915272 33 H 5.014029 6.460826 8.788450 8.611797 9.788555 34 H 2.958762 3.085245 4.333431 4.716027 6.054153 35 H 4.906548 5.345605 6.812931 6.394501 7.102572 36 H 1.084779 2.124169 4.474046 3.904576 4.934752 37 H 4.931789 3.482918 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066407 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760802 4.149634 6.477902 6.206916 7.349201 43 H 3.054660 4.068435 6.032756 6.077618 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718401 32 H 11.929155 13.251453 13.649175 12.782021 11.406995 33 H 11.075726 12.195976 12.177660 11.026467 9.778890 34 H 6.963861 8.241720 8.708401 8.008067 6.685946 35 H 8.175107 9.033798 8.953238 7.990044 7.009684 36 H 6.265373 7.323525 7.298474 6.198988 4.910456 37 H 2.912972 4.248714 5.290388 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628816 9.735899 9.743104 8.636429 7.371663 43 H 8.471501 9.675033 9.898395 8.962361 7.650818 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464598 4.165145 0.000000 34 H 10.099748 5.614544 6.077607 0.000000 35 H 10.073750 8.081547 6.992043 4.187408 0.000000 36 H 8.612405 6.909137 4.890160 3.967742 5.156849 37 H 6.630016 9.733931 9.761050 5.041222 7.628312 38 H 4.579615 11.774446 11.296500 6.840793 8.508357 39 H 2.672858 14.056277 13.178029 9.011586 9.923290 40 H 2.673562 13.262163 11.200375 8.629459 8.180725 41 H 4.594749 10.787895 8.889010 6.301289 6.372996 42 H 11.045028 5.197812 2.576429 4.786305 6.235071 43 H 11.252533 4.795475 3.548598 4.771523 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629244 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296533 0.000000 41 H 4.091395 4.788404 4.289005 4.949190 2.476574 42 H 2.498787 7.480618 8.879419 10.712777 8.882905 43 H 3.189328 6.905931 8.536001 10.559274 9.376669 41 42 43 41 H 0.000000 42 H 6.533366 0.000000 43 H 6.995662 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964750901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1677 194. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001023 0.000000382 -0.000000453 2 9 0.000000492 0.000001955 -0.000000489 3 9 0.000001512 -0.000000195 0.000000614 4 8 -0.000000792 -0.000000122 0.000000125 5 1 -0.000000438 -0.000000170 -0.000000469 6 7 0.000000498 -0.000000523 0.000000448 7 7 0.000000152 -0.000000453 0.000000168 8 7 0.000000219 -0.000000600 0.000000382 9 7 -0.000000106 -0.000000263 -0.000000259 10 7 -0.000000444 -0.000000124 0.000000109 11 6 0.000000261 -0.000000131 0.000000026 12 6 0.000000794 -0.000000640 0.000000553 13 6 0.000000322 -0.000000976 0.000000279 14 6 0.000000245 0.000000156 0.000000052 15 6 0.000000144 -0.000000159 -0.000000107 16 6 0.000000446 0.000000808 -0.000000036 17 6 0.000000872 0.000001699 -0.000000066 18 6 0.000001070 0.000000855 0.000000081 19 6 0.000001427 0.000001024 0.000000268 20 6 0.000001351 0.000000058 0.000000469 21 6 -0.000000009 -0.000000423 0.000000350 22 6 -0.000000265 0.000000008 -0.000000162 23 6 -0.000001332 -0.000000053 -0.000000396 24 6 -0.000000717 -0.000000017 -0.000000274 25 6 -0.000000721 -0.000000137 -0.000000191 26 6 -0.000001272 0.000000030 -0.000000167 27 6 -0.000001007 0.000000093 -0.000000557 28 6 -0.000000490 -0.000000048 -0.000000151 29 6 -0.000000099 -0.000000525 0.000000081 30 6 -0.000000071 0.000000102 0.000000215 31 6 -0.000000395 -0.000000423 -0.000000491 32 1 0.000000019 0.000000040 0.000000012 33 1 0.000001179 -0.000000858 0.000000679 34 1 -0.000000154 0.000001070 -0.000000331 35 1 0.000001642 0.000001635 0.000000017 36 1 0.000000407 -0.000000641 0.000000233 37 1 -0.000001665 0.000000278 -0.000000671 38 1 -0.000001594 0.000000245 -0.000000656 39 1 -0.000001472 0.000000139 -0.000000623 40 1 0.000000414 -0.000000459 0.000000258 41 1 0.000000263 -0.000000391 0.000000250 42 1 0.000000601 -0.000001088 0.000000524 43 1 -0.000000260 -0.000001161 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000660 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 0.000000104 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 33 DE= 2.27D-12 DEPred=-1.47D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00051 0.00211 0.00452 0.00668 0.01038 Eigenvalues --- 0.01279 0.01494 0.01552 0.01652 0.01807 Eigenvalues --- 0.01879 0.01899 0.01968 0.02076 0.02102 Eigenvalues --- 0.02119 0.02170 0.02176 0.02205 0.02211 Eigenvalues --- 0.02231 0.02236 0.02241 0.02255 0.02390 Eigenvalues --- 0.02444 0.02500 0.02551 0.02604 0.02611 Eigenvalues --- 0.02948 0.03664 0.03955 0.05296 0.05648 Eigenvalues --- 0.05714 0.05827 0.06174 0.06563 0.07405 Eigenvalues --- 0.08335 0.08642 0.09214 0.10161 0.12480 Eigenvalues --- 0.13060 0.14466 0.15762 0.15874 0.15974 Eigenvalues --- 0.15995 0.16000 0.16007 0.16014 0.16150 Eigenvalues --- 0.16551 0.17779 0.19346 0.19999 0.21174 Eigenvalues --- 0.22014 0.22474 0.22813 0.22947 0.23924 Eigenvalues --- 0.23988 0.24195 0.24339 0.24445 0.25001 Eigenvalues --- 0.25147 0.25750 0.25896 0.27131 0.28473 Eigenvalues --- 0.29229 0.29985 0.30887 0.32061 0.32675 Eigenvalues --- 0.33288 0.34073 0.34394 0.35014 0.35130 Eigenvalues --- 0.35285 0.35332 0.35392 0.35432 0.35474 Eigenvalues --- 0.35532 0.35643 0.35697 0.35820 0.35945 Eigenvalues --- 0.36005 0.36465 0.36777 0.40504 0.42200 Eigenvalues --- 0.42768 0.43670 0.44329 0.46050 0.46436 Eigenvalues --- 0.46872 0.47863 0.48297 0.49301 0.49795 Eigenvalues --- 0.50232 0.51783 0.52115 0.52500 0.53549 Eigenvalues --- 0.54908 0.56594 0.57026 0.58801 0.60908 Eigenvalues --- 0.65272 0.67202 1.32234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.69572311D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24231 0.75769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 0.00000 -0.00000 2.79819 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 -0.00000 0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 0.00000 1.79663 A4 1.79575 0.00000 -0.00000 0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 -0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 -0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 0.00000 1.90623 A21 1.97056 0.00000 -0.00000 0.00000 -0.00000 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0.00001 -3.13019 D19 0.00770 -0.00000 0.00001 -0.00000 0.00001 0.00771 D20 -0.87465 -0.00000 -0.00002 0.00000 -0.00002 -0.87467 D21 -3.02938 -0.00000 -0.00002 0.00000 -0.00002 -3.02941 D22 1.18312 -0.00000 -0.00003 0.00000 -0.00002 1.18309 D23 2.24843 -0.00000 -0.00003 0.00000 -0.00003 2.24840 D24 0.09370 -0.00000 -0.00003 0.00000 -0.00003 0.09367 D25 -1.97698 -0.00000 -0.00003 0.00000 -0.00003 -1.97702 D26 -0.00836 -0.00000 -0.00000 0.00000 -0.00000 -0.00836 D27 -3.12684 -0.00000 -0.00000 0.00000 -0.00000 -3.12684 D28 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 D29 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D30 1.14594 -0.00000 -0.00000 -0.00000 -0.00000 1.14594 D31 -1.35999 0.00000 0.00000 -0.00000 0.00000 -1.35999 D32 -2.66816 0.00000 0.00000 -0.00000 0.00000 -2.66816 D33 -3.02431 -0.00000 0.00000 -0.00000 -0.00000 -3.02431 D34 0.75294 -0.00000 0.00000 -0.00000 0.00000 0.75294 D35 -0.55522 -0.00000 0.00000 -0.00000 0.00000 -0.55522 D36 -0.92812 -0.00000 0.00000 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0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00001 -0.00000 0.00001 2.75120 D74 -0.24384 0.00000 0.00000 -0.00000 0.00000 -0.24384 D75 -0.10409 -0.00000 -0.00001 0.00000 -0.00001 -0.10411 D76 3.01146 -0.00000 -0.00001 0.00000 -0.00001 3.01145 D77 1.23211 -0.00000 -0.00001 0.00000 -0.00001 1.23210 D78 -1.93553 -0.00000 -0.00001 -0.00000 -0.00001 -1.93554 D79 -2.69910 -0.00000 -0.00001 0.00000 -0.00001 -2.69911 D80 0.41645 -0.00000 -0.00001 -0.00000 -0.00001 0.41644 D81 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D84 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D85 -3.12846 -0.00000 -0.00001 0.00000 -0.00001 -3.12848 D86 0.01317 -0.00000 -0.00001 0.00000 -0.00001 0.01315 D87 0.01329 -0.00000 -0.00001 -0.00000 -0.00001 0.01328 D88 -3.12826 -0.00000 -0.00001 -0.00000 -0.00001 -3.12828 D89 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.631916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709318 5.285943 7.306047 2 9 0 -1.132015 7.888742 3.767483 3 9 0 3.824113 9.716033 3.925544 4 8 0 3.137204 5.681922 4.877146 5 1 0 3.382480 5.430044 3.960834 6 7 0 5.340646 7.387226 0.975005 7 7 0 4.515226 5.989802 2.530341 8 7 0 5.004578 7.109613 3.115736 9 7 0 2.011225 7.549460 8.469800 10 7 0 -0.426712 9.364327 15.448280 11 6 0 4.736997 6.207074 1.248185 12 6 0 5.486752 7.928407 2.170748 13 6 0 4.929779 7.268111 4.558649 14 6 0 3.523753 6.994320 5.055545 15 6 0 2.376762 8.047390 4.913036 16 6 0 1.038656 7.524815 4.553899 17 6 0 0.082881 8.355047 4.103127 18 6 0 0.275920 9.786742 4.206003 19 6 0 1.551908 10.216167 4.186361 20 6 0 2.586349 9.399774 4.374135 21 6 0 3.027472 7.622833 6.287173 22 6 0 2.277751 6.933953 7.357448 23 6 0 1.070678 5.488970 8.885065 24 6 0 1.324039 6.746135 9.352990 25 6 0 0.940340 7.292941 10.667594 26 6 0 0.255304 6.518278 11.610237 27 6 0 -0.098470 7.045809 12.839125 28 6 0 0.231095 8.369211 13.147886 29 6 0 0.915501 9.152971 12.215271 30 6 0 1.264261 8.615017 10.988360 31 6 0 -0.132988 8.920110 14.420722 32 1 0 4.453413 5.489533 0.491681 33 1 0 5.923027 8.890440 2.394968 34 1 0 0.834129 6.469429 4.670643 35 1 0 -0.580776 10.405288 4.467068 36 1 0 3.631545 8.428670 6.690247 37 1 0 0.555321 4.676037 9.373823 38 1 0 -0.007052 5.490395 11.388551 39 1 0 -0.628954 6.437805 13.562611 40 1 0 1.170693 10.178740 12.454966 41 1 0 1.794239 9.215672 10.260175 42 1 0 5.267052 8.269178 4.807793 43 1 0 5.591559 6.537622 5.030695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231555 0.000000 3 F 5.960356 5.284617 0.000000 4 O 2.845209 4.932306 4.201362 0.000000 5 H 3.743085 5.144244 4.308826 0.981443 0.000000 6 N 7.595000 7.067162 4.053257 4.794781 4.071873 7 N 5.583538 6.085049 4.038443 2.738837 1.908599 8 N 5.634112 6.220095 2.973670 2.937338 2.483212 9 N 2.563002 5.666291 5.350781 4.202700 5.167498 10 N 9.353705 11.794737 12.286849 11.747786 12.725955 11 C 6.834692 6.604557 4.507150 4.000560 3.130009 12 C 6.900936 6.808760 3.006541 4.229854 3.724807 13 C 4.674244 6.144630 2.759645 2.414697 2.475884 14 C 3.357899 4.912766 2.962235 1.379723 1.914499 15 C 3.714508 3.694453 2.419573 2.484954 2.961191 16 C 3.610630 2.337243 3.599311 2.811521 3.198954 17 C 4.724763 1.343901 3.985051 4.132020 4.411716 18 C 5.649964 2.403536 3.559962 5.048458 5.356458 19 C 5.836465 3.577123 2.341169 4.852806 5.129213 20 C 5.127269 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870409 3.254752 2.401532 3.216552 22 C 1.744046 5.042417 4.680722 2.908287 3.875455 23 C 1.715336 6.066334 7.074342 4.513444 5.440216 24 C 2.543732 6.207709 6.672918 4.945027 5.919849 25 C 3.989908 7.229189 7.722873 6.399288 7.376657 26 C 4.707320 8.081561 9.056299 7.371523 8.335278 27 C 6.081132 9.169157 10.097954 8.701889 9.672215 28 C 6.768956 9.491095 9.988758 9.169085 10.147504 29 C 6.299566 8.783833 8.803217 8.416188 9.385195 30 C 4.983998 7.642688 7.592657 7.032630 8.001063 31 C 8.198772 10.749571 11.244595 10.595275 11.573605 32 H 7.348952 6.905367 5.481855 4.582764 3.631179 33 H 7.407188 7.256777 2.725748 4.921037 4.569535 34 H 3.018601 2.587638 4.476116 2.442738 2.842225 35 H 6.285859 2.669510 4.491255 6.025092 6.380966 36 H 3.735090 5.614764 3.055809 3.328113 4.062448 37 H 2.445280 6.678296 8.109889 5.281859 6.153195 38 H 4.433347 8.068351 9.393099 7.233355 8.164775 39 H 6.777824 9.914778 11.110789 9.496979 10.454726 40 H 7.123268 9.274639 8.944595 9.028394 9.979599 41 H 4.916996 7.244222 6.670705 6.577837 7.518988 42 H 5.272422 6.494231 2.225719 3.351859 3.511358 43 H 4.670730 6.973355 3.800989 2.603777 2.692834 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202641 6.631721 6.149767 0.000000 10 N 15.705001 14.236689 13.662880 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204231 14.605608 13 C 3.609086 2.433096 1.453518 4.888171 12.315445 14 C 4.484003 2.892875 2.443152 3.775322 11.368028 15 C 4.972776 3.805775 3.318904 3.610003 10.981128 16 C 5.597726 4.305530 4.239015 4.034945 11.145342 17 C 6.194022 5.264382 5.171957 4.841003 11.401352 18 C 6.469039 5.932648 5.542193 5.118269 11.272131 19 C 5.715790 5.420869 4.766324 5.066571 11.466097 20 C 4.815660 4.329901 3.560370 4.530883 11.476780 21 C 5.798743 4.358209 3.772315 2.408734 9.944349 22 C 7.093825 5.403579 5.045647 1.298928 8.870311 23 C 9.187222 7.245568 7.168487 2.302758 7.767648 24 C 9.313150 7.569957 7.251332 1.377527 6.860949 25 C 10.645087 8.982921 8.578007 2.458231 5.386504 26 C 11.820488 10.043442 9.749966 3.742852 4.826564 27 C 13.055952 11.343384 10.981323 4.878061 3.505847 28 C 13.238233 11.693913 11.181089 5.072015 2.591290 29 C 12.208331 10.805624 10.183192 4.219053 3.506930 30 C 10.880793 9.433907 8.845022 2.834874 4.828224 31 C 14.597867 13.098617 12.548912 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348741 14.523522 34 H 5.899897 4.285022 4.496689 4.121362 11.230656 35 H 7.507759 7.015459 6.624481 5.558425 11.031516 36 H 6.055545 4.902427 4.049971 2.562275 9.697837 37 H 10.039424 8.014991 8.054926 3.345665 7.735857 38 H 11.859080 9.958327 9.807027 4.102719 5.627155 39 H 13.963715 12.180898 11.888028 5.843205 3.487289 40 H 12.528790 11.279685 10.551751 4.847799 3.489255 41 H 10.106167 8.806835 8.110782 2.455359 5.645454 42 H 3.933640 3.308714 2.067981 4.952645 12.117684 43 H 4.151314 2.776755 2.082976 5.066562 12.358638 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612193 1.516171 0.000000 15 C 4.731659 4.148052 2.692724 1.563602 0.000000 16 C 5.132437 5.062397 3.899585 2.590132 1.480741 17 C 5.867306 5.754818 4.988121 3.820769 2.452039 18 C 6.439248 5.894781 5.303420 4.366665 2.817584 19 C 5.903431 4.977906 4.498850 3.876074 2.431468 20 C 4.958849 3.928381 3.173279 2.670066 1.470810 21 C 5.506201 4.804830 2.594686 1.469092 1.578584 22 C 6.625657 6.179683 3.870166 2.618190 2.687879 23 C 8.501735 8.398489 6.064312 4.790499 4.901876 24 C 8.810603 8.385139 6.021588 4.834084 4.744964 25 C 10.213667 9.657644 7.296263 6.185329 5.978917 26 C 11.294005 10.883955 8.493401 7.339848 7.189665 27 C 12.587100 12.074268 9.690149 8.585294 8.363781 28 C 12.906621 12.178415 9.852159 8.844088 8.515880 29 C 11.981615 11.103528 8.848219 7.919875 7.528627 30 C 10.617395 9.800569 7.522723 6.552118 6.202372 31 C 14.303603 13.513950 11.208087 10.236551 9.872011 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053449 4.430281 34 H 5.197540 5.479507 4.174301 2.767262 2.220008 35 H 7.500995 6.944273 6.341647 5.369187 3.808623 36 H 5.981100 4.911001 2.752457 2.177437 2.208695 37 H 9.265877 9.315644 7.002902 5.730057 5.880671 38 H 11.218139 11.004258 8.612789 7.405089 7.358879 39 H 13.434722 13.015310 10.614153 9.482872 9.297325 40 H 12.413082 11.377940 9.217067 8.392190 7.929563 41 H 9.946228 8.985018 6.792055 5.917246 5.504191 42 H 4.147776 2.668034 1.085340 2.173876 2.900696 43 H 3.891905 3.181912 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346454 0.000000 20 C 2.437856 2.726215 2.348637 1.331099 0.000000 21 C 2.639932 3.738557 4.072446 3.649121 2.647985 22 C 3.121596 4.174633 4.698652 4.621208 3.882738 23 C 4.785884 5.661896 6.402820 6.682499 6.159556 24 C 4.870222 5.629399 6.069211 6.227929 5.781369 25 C 6.118881 6.704889 6.957921 7.136221 6.837816 26 C 7.170681 7.730469 8.093576 8.394612 8.130066 27 C 8.376602 8.835420 9.065521 9.361903 9.187244 28 C 8.673048 9.045984 9.053655 9.244713 9.142646 29 C 7.833433 8.193705 8.059721 8.123964 8.020976 30 C 6.530063 6.990684 6.953425 6.993826 6.790562 31 C 10.033633 10.335311 10.259569 10.452788 10.419155 32 H 5.683710 6.352579 7.050790 6.664118 5.818020 33 H 5.512077 6.108334 5.997751 4.906457 3.912792 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185493 1.088432 2.159377 3.324211 36 H 3.479082 4.392223 4.390450 3.713419 2.720267 37 H 5.619681 6.445041 7.273496 7.654802 7.171865 38 H 7.207277 7.828903 8.374227 8.754131 8.438661 39 H 9.226018 9.678035 9.978993 10.341481 10.175437 40 H 8.335923 8.617564 8.306605 8.277473 8.240795 41 H 5.999291 6.448151 6.267728 6.160433 5.941953 42 H 4.300916 5.232547 5.251338 4.240193 2.941508 43 H 4.683034 5.874431 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915273 33 H 5.014012 6.460810 8.788438 8.611782 9.788540 34 H 2.958762 3.085247 4.333429 4.716032 6.054163 35 H 4.906556 5.345618 6.812942 6.394525 7.102606 36 H 1.084779 2.124169 4.474048 3.904575 4.934750 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149636 6.477905 6.206917 7.349200 43 H 3.054662 4.068436 6.032761 6.077617 7.347039 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649177 12.782025 11.406998 33 H 11.075713 12.195962 12.177643 11.026449 9.778872 34 H 6.963864 8.241726 8.708414 8.008086 6.685964 35 H 8.175129 9.033828 8.953286 7.990105 7.009741 36 H 6.265374 7.323525 7.298472 6.198983 4.910451 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735900 9.743101 8.636423 7.371658 43 H 8.471503 9.675032 9.898387 8.962348 7.650807 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464581 4.165145 0.000000 34 H 10.099763 5.614547 6.077571 0.000000 35 H 10.073802 8.081548 6.991982 4.187408 0.000000 36 H 8.612402 6.909140 4.890147 3.967741 5.156859 37 H 6.630016 9.733928 9.761039 5.041220 7.628321 38 H 4.579614 11.774444 11.296489 6.840788 8.508364 39 H 2.672858 14.056276 13.178016 9.011588 9.923313 40 H 2.673562 13.262168 11.200355 8.629482 8.180800 41 H 4.594748 10.787901 8.888990 6.301312 6.373066 42 H 11.045024 5.197813 2.576430 4.786305 6.235075 43 H 11.252524 4.795468 3.548616 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507728 6.336550 4.950243 4.296534 0.000000 41 H 4.091388 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480622 8.879425 10.712779 8.882896 43 H 3.189331 6.905936 8.536009 10.559277 9.376652 41 42 43 41 H 0.000000 42 H 6.533357 0.000000 43 H 6.995645 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194840 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963838613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3431 1151. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001064 0.000000117 -0.000000417 2 9 0.000000610 0.000001974 -0.000000401 3 9 0.000001285 -0.000000289 0.000000591 4 8 -0.000000556 -0.000000071 -0.000000186 5 1 -0.000000536 -0.000000055 -0.000000140 6 7 0.000000828 -0.000000415 0.000000489 7 7 -0.000000209 -0.000000367 0.000000051 8 7 0.000000343 -0.000000607 0.000000177 9 7 -0.000000280 -0.000000159 0.000000006 10 7 -0.000000426 -0.000000238 -0.000000090 11 6 0.000000166 -0.000000239 0.000000189 12 6 0.000000879 -0.000000658 0.000000511 13 6 0.000000151 -0.000000822 0.000000431 14 6 -0.000000088 -0.000000383 0.000000083 15 6 0.000000623 0.000000365 0.000000052 16 6 0.000000297 0.000000831 -0.000000152 17 6 0.000000603 0.000001388 -0.000000195 18 6 0.000001391 0.000001318 0.000000069 19 6 0.000001588 0.000000555 0.000000388 20 6 0.000001139 0.000000320 0.000000287 21 6 0.000000168 -0.000000290 0.000000163 22 6 -0.000000351 -0.000000122 -0.000000121 23 6 -0.000001180 0.000000179 -0.000000456 24 6 -0.000000736 -0.000000070 -0.000000267 25 6 -0.000000653 -0.000000072 -0.000000236 26 6 -0.000001121 0.000000076 -0.000000425 27 6 -0.000001048 0.000000063 -0.000000405 28 6 -0.000000550 -0.000000133 -0.000000109 29 6 -0.000000088 -0.000000331 0.000000088 30 6 -0.000000129 -0.000000245 0.000000038 31 6 -0.000000445 -0.000000219 -0.000000158 32 1 -0.000000035 0.000000030 -0.000000028 33 1 0.000001215 -0.000000974 0.000000721 34 1 -0.000000178 0.000000902 -0.000000371 35 1 0.000001577 0.000001614 0.000000093 36 1 0.000000404 -0.000000619 0.000000333 37 1 -0.000001622 0.000000323 -0.000000709 38 1 -0.000001547 0.000000227 -0.000000639 39 1 -0.000001436 0.000000148 -0.000000581 40 1 0.000000352 -0.000000447 0.000000266 41 1 0.000000235 -0.000000370 0.000000210 42 1 0.000000618 -0.000001020 0.000000537 43 1 -0.000000190 -0.000001214 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000041 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 34 DE= -3.96D-11 DEPred=-3.63D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00213 0.00273 0.00537 0.01036 Eigenvalues --- 0.01261 0.01478 0.01551 0.01602 0.01807 Eigenvalues --- 0.01881 0.01898 0.01953 0.02072 0.02101 Eigenvalues --- 0.02119 0.02170 0.02175 0.02207 0.02209 Eigenvalues --- 0.02232 0.02239 0.02240 0.02281 0.02395 Eigenvalues --- 0.02443 0.02492 0.02545 0.02591 0.02608 Eigenvalues --- 0.02821 0.03700 0.04427 0.05282 0.05687 Eigenvalues --- 0.05715 0.05829 0.06215 0.06669 0.07451 Eigenvalues --- 0.08489 0.08583 0.09247 0.10328 0.12418 Eigenvalues --- 0.13094 0.14620 0.15732 0.15866 0.15984 Eigenvalues --- 0.15995 0.16000 0.16006 0.16014 0.16154 Eigenvalues --- 0.16508 0.17777 0.19415 0.20031 0.21151 Eigenvalues --- 0.22009 0.22427 0.22854 0.22940 0.23926 Eigenvalues --- 0.24022 0.24258 0.24366 0.24466 0.24997 Eigenvalues --- 0.25203 0.25785 0.25981 0.27139 0.28596 Eigenvalues --- 0.29182 0.29938 0.30750 0.32056 0.32505 Eigenvalues --- 0.33250 0.34102 0.34397 0.35010 0.35128 Eigenvalues --- 0.35281 0.35338 0.35396 0.35426 0.35473 Eigenvalues --- 0.35512 0.35642 0.35697 0.35847 0.35945 Eigenvalues --- 0.36021 0.36534 0.36809 0.40502 0.42185 Eigenvalues --- 0.42771 0.43743 0.44212 0.46062 0.46393 Eigenvalues --- 0.46896 0.47992 0.48379 0.49305 0.49878 Eigenvalues --- 0.50616 0.51603 0.52079 0.52431 0.53504 Eigenvalues --- 0.54905 0.56482 0.56995 0.58783 0.60806 Eigenvalues --- 0.65199 0.67190 1.34240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.65862578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68345 0.31655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 -0.00000 2.98309 R26 2.53954 0.00000 -0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 -0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 0.00000 2.04572 A1 1.55317 0.00000 -0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 -0.00000 0.00000 -0.00000 1.87006 A3 1.79663 0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 -0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 -0.00000 0.00000 2.21152 A14 2.14511 0.00000 -0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 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A40 2.13980 0.00000 0.00000 -0.00000 0.00000 2.13981 A41 2.05604 -0.00000 0.00000 -0.00000 0.00000 2.05604 A42 2.11815 0.00000 0.00000 -0.00000 0.00000 2.11815 A43 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A44 2.18873 -0.00000 -0.00000 0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 -0.00000 0.00000 2.02774 A46 2.14946 0.00000 -0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 -0.00000 0.00000 1.93179 A48 1.93889 0.00000 -0.00000 0.00000 0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 -0.00000 -0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 -0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 -0.00000 0.00000 1.93417 A53 2.10063 -0.00000 -0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 -0.00000 0.00000 -0.00000 2.24837 A55 1.99310 0.00000 -0.00000 0.00000 -0.00000 1.99310 A56 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 0.00000 2.21277 A58 2.12078 -0.00000 0.00000 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A77 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 -0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 0.00000 -0.00000 3.12702 D3 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D5 -0.81119 -0.00000 -0.00000 0.00000 -0.00000 -0.81120 D6 1.74057 0.00000 -0.00000 0.00000 -0.00000 1.74057 D7 2.96188 0.00000 -0.00000 0.00000 -0.00000 2.96187 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D10 0.00811 0.00000 -0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 -0.00000 0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 0.00000 0.00000 -0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 -0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 -0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 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0.00000 -0.92812 D37 2.84914 0.00000 -0.00000 0.00000 -0.00000 2.84914 D38 1.54097 -0.00000 -0.00000 0.00000 -0.00000 1.54097 D39 -0.04135 0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 0.00000 0.00000 -0.00000 0.00000 -2.56471 D41 2.45216 0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.07120 0.00000 0.00000 -0.00000 0.00000 -0.07120 D43 0.09876 0.00000 -0.00000 0.00000 -0.00000 0.09876 D44 2.66943 0.00000 -0.00000 0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 -0.00000 0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 -0.00000 0.00000 -0.00000 0.29112 D49 -0.27051 -0.00000 -0.00000 0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 -0.00000 0.00000 -0.00000 2.88520 D51 2.30470 -0.00000 -0.00000 0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 -0.00000 0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 -0.00000 0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 0.00000 3.05489 D55 -2.49651 0.00000 0.00000 -0.00000 0.00000 -2.49650 D56 0.50365 0.00000 0.00000 -0.00000 0.00000 0.50365 D57 1.21945 0.00000 0.00000 -0.00000 0.00000 1.21945 D58 -2.06358 0.00000 0.00000 -0.00000 0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 0.00000 -0.00000 2.67858 D73 2.75120 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0.00000 0.00059 D92 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.664223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709327 5.285939 7.306050 2 9 0 -1.132017 7.888749 3.767498 3 9 0 3.824115 9.716030 3.925542 4 8 0 3.137203 5.681920 4.877144 5 1 0 3.382475 5.430045 3.960831 6 7 0 5.340647 7.387225 0.975002 7 7 0 4.515217 5.989805 2.530336 8 7 0 5.004576 7.109612 3.115732 9 7 0 2.011228 7.549458 8.469800 10 7 0 -0.426726 9.364333 15.448272 11 6 0 4.736990 6.207077 1.248180 12 6 0 5.486757 7.928403 2.170746 13 6 0 4.929780 7.268107 4.558646 14 6 0 3.523754 6.994318 5.055544 15 6 0 2.376765 8.047389 4.913038 16 6 0 1.038656 7.524817 4.553905 17 6 0 0.082881 8.355052 4.103138 18 6 0 0.275923 9.786746 4.206014 19 6 0 1.551912 10.216169 4.186369 20 6 0 2.586352 9.399773 4.374138 21 6 0 3.027477 7.622830 6.287174 22 6 0 2.277757 6.933951 7.357449 23 6 0 1.070686 5.488967 8.885067 24 6 0 1.324044 6.746133 9.352991 25 6 0 0.940341 7.292940 10.667593 26 6 0 0.255310 6.518275 11.610239 27 6 0 -0.098467 7.045807 12.839125 28 6 0 0.231088 8.369213 13.147881 29 6 0 0.915489 9.152975 12.215264 30 6 0 1.264253 8.615019 10.988355 31 6 0 -0.132999 8.920114 14.420716 32 1 0 4.453401 5.489540 0.491675 33 1 0 5.923039 8.890433 2.394968 34 1 0 0.834128 6.469431 4.670649 35 1 0 -0.580771 10.405293 4.467084 36 1 0 3.631552 8.428666 6.690247 37 1 0 0.555330 4.676033 9.373826 38 1 0 -0.007038 5.490390 11.388556 39 1 0 -0.628946 6.437803 13.562613 40 1 0 1.170674 10.178747 12.454956 41 1 0 1.794226 9.215676 10.260168 42 1 0 5.267054 8.269174 4.807791 43 1 0 5.591559 6.537617 5.030690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960358 5.284617 0.000000 4 O 2.845209 4.932307 4.201361 0.000000 5 H 3.743085 5.144244 4.308824 0.981443 0.000000 6 N 7.595002 7.067173 4.053256 4.794783 4.071875 7 N 5.583537 6.085048 4.038437 2.738836 1.908599 8 N 5.634111 6.220098 2.973667 2.937338 2.483213 9 N 2.563002 5.666283 5.350783 4.202701 5.167498 10 N 9.353705 11.794714 12.286849 11.747787 12.725956 11 C 6.834693 6.604561 4.507145 4.000561 3.130010 12 C 6.900938 6.808771 3.006542 4.229856 3.724809 13 C 4.674242 6.144631 2.759645 2.414697 2.475885 14 C 3.357898 4.912766 2.962235 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961190 16 C 3.610633 2.337243 3.599311 2.811521 3.198953 17 C 4.724766 1.343901 3.985051 4.132021 4.411716 18 C 5.649967 2.403536 3.559962 5.048458 5.356457 19 C 5.836467 3.577123 2.341170 4.852806 5.129212 20 C 5.127272 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870408 3.254754 2.401532 3.216552 22 C 1.744046 5.042415 4.680724 2.908288 3.875455 23 C 1.715336 6.066331 7.074343 4.513444 5.440216 24 C 2.543732 6.207700 6.672919 4.945027 5.919850 25 C 3.989908 7.229176 7.722874 6.399288 7.376657 26 C 4.707320 8.081551 9.056300 7.371524 8.335278 27 C 6.081132 9.169144 10.097955 8.701889 9.672215 28 C 6.768956 9.491075 9.988759 9.169086 10.147505 29 C 6.299566 8.783809 8.803217 8.416189 9.385196 30 C 4.983998 7.642667 7.592657 7.032631 8.001064 31 C 8.198772 10.749549 11.244595 10.595276 11.573605 32 H 7.348953 6.905369 5.481849 4.582765 3.631180 33 H 7.407190 7.256791 2.725756 4.921040 4.569538 34 H 3.018603 2.587638 4.476116 2.442738 2.842225 35 H 6.285862 2.669511 4.491255 6.025092 6.380965 36 H 3.735090 5.614763 3.055812 3.328113 4.062448 37 H 2.445280 6.678294 8.109891 5.281858 6.153195 38 H 4.433347 8.068348 9.393101 7.233355 8.164775 39 H 6.777824 9.914768 11.110791 9.496979 10.454726 40 H 7.123268 9.274611 8.944594 9.028395 9.979599 41 H 4.916996 7.244198 6.670704 6.577839 7.518989 42 H 5.272420 6.494232 2.225720 3.351859 3.511358 43 H 4.670726 6.973355 3.800989 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631720 6.149767 0.000000 10 N 15.705002 14.236689 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204234 14.605612 13 C 3.609086 2.433097 1.453518 4.888172 12.315449 14 C 4.484005 2.892874 2.443153 3.775323 11.368028 15 C 4.972780 3.805772 3.318904 3.610001 10.981123 16 C 5.597733 4.305528 4.239016 4.034939 11.145330 17 C 6.194032 5.264380 5.171960 4.840995 11.401334 18 C 6.469047 5.932644 5.542194 5.118262 11.272112 19 C 5.715795 5.420864 4.766324 5.066567 11.466085 20 C 4.815663 4.329896 3.560369 4.530881 11.476775 21 C 5.798744 4.358208 3.772314 2.408734 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578008 2.458231 5.386504 26 C 11.820490 10.043442 9.749967 3.742852 4.826563 27 C 13.055954 11.343383 10.981324 4.878061 3.505847 28 C 13.238236 11.693913 11.181091 5.072015 2.591289 29 C 12.208333 10.805624 10.183194 4.219053 3.506930 30 C 10.880795 9.433907 8.845024 2.834874 4.828224 31 C 14.597869 13.098616 12.548914 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348745 14.523527 34 H 5.899904 4.285020 4.496692 4.121356 11.230644 35 H 7.507767 7.015456 6.624483 5.558416 11.031492 36 H 6.055546 4.902425 4.049970 2.562277 9.697839 37 H 10.039426 8.014990 8.054926 3.345665 7.735856 38 H 11.859082 9.958327 9.807027 4.102719 5.627154 39 H 13.963717 12.180897 11.888028 5.843205 3.487288 40 H 12.528792 11.279685 10.551754 4.847799 3.489255 41 H 10.106169 8.806835 8.110784 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952646 12.117688 43 H 4.151312 2.776757 2.082976 5.066564 12.358645 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731659 4.148057 2.692723 1.563602 0.000000 16 C 5.132439 5.062405 3.899586 2.590132 1.480741 17 C 5.867308 5.754828 4.988122 3.820769 2.452039 18 C 6.439249 5.894790 5.303421 4.366665 2.817584 19 C 5.903430 4.977913 4.498849 3.876074 2.431467 20 C 4.958847 3.928386 3.173278 2.670066 1.470810 21 C 5.506201 4.804833 2.594686 1.469092 1.578584 22 C 6.625657 6.179685 3.870166 2.618190 2.687879 23 C 8.501736 8.398491 6.064311 4.790499 4.901876 24 C 8.810604 8.385141 6.021589 4.834085 4.744963 25 C 10.213667 9.657647 7.296265 6.185330 5.978914 26 C 11.294006 10.883958 8.493402 7.339848 7.189663 27 C 12.587101 12.074271 9.690150 8.585294 8.363778 28 C 12.906621 12.178418 9.852162 8.844089 8.515876 29 C 11.981616 11.103532 8.848223 7.919876 7.528622 30 C 10.617396 9.800572 7.522727 6.552119 6.202367 31 C 14.303603 13.513953 11.208090 10.236551 9.872006 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053453 4.430289 34 H 5.197543 5.479514 4.174302 2.767262 2.220008 35 H 7.500996 6.944282 6.341647 5.369186 3.808622 36 H 5.981099 4.911003 2.752457 2.177437 2.208695 37 H 9.265879 9.315646 7.002901 5.730057 5.880672 38 H 11.218140 11.004259 8.612788 7.405089 7.358879 39 H 13.434722 13.015313 10.614154 9.482872 9.297323 40 H 12.413082 11.377944 9.217072 8.392192 7.929557 41 H 9.946228 8.985022 6.792060 5.917247 5.504184 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181910 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072445 3.649120 2.647985 22 C 3.121594 4.174631 4.698650 4.621207 3.882738 23 C 4.785883 5.661894 6.402819 6.682498 6.159557 24 C 4.870217 5.629392 6.069205 6.227926 5.781368 25 C 6.118874 6.704878 6.957911 7.136215 6.837813 26 C 7.170676 7.730462 8.093570 8.394608 8.130065 27 C 8.376596 8.835410 9.065512 9.361898 9.187242 28 C 8.673038 9.045968 9.053640 9.244703 9.142642 29 C 7.833421 8.193687 8.059701 8.123951 8.020970 30 C 6.530051 6.990667 6.953408 6.993814 6.790556 31 C 10.033622 10.335294 10.259551 10.452777 10.419150 32 H 5.683710 6.352580 7.050789 6.664115 5.818017 33 H 5.512088 6.108348 5.997764 4.906469 3.912801 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392222 4.390448 3.713418 2.720268 37 H 5.619681 6.445040 7.273495 7.654802 7.171866 38 H 7.207276 7.828901 8.374226 8.754132 8.438662 39 H 9.226013 9.678027 9.978986 10.341477 10.175436 40 H 8.335909 8.617541 8.306581 8.277456 8.240787 41 H 5.999277 6.448131 6.267706 6.160417 5.941945 42 H 4.300916 5.232548 5.251338 4.240193 2.941508 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915273 33 H 5.014016 6.460814 8.788441 8.611786 9.788544 34 H 2.958761 3.085245 4.333428 4.716027 6.054155 35 H 4.906555 5.345615 6.812940 6.394518 7.102593 36 H 1.084779 2.124169 4.474048 3.904576 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206918 7.349202 43 H 3.054661 4.068436 6.032759 6.077619 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782024 11.406997 33 H 11.075716 12.195966 12.177648 11.026454 9.778877 34 H 6.963859 8.241719 8.708404 8.008074 6.685953 35 H 8.175121 9.033815 8.953266 7.990080 7.009719 36 H 6.265374 7.323526 7.298474 6.198986 4.910454 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735901 9.743103 8.636427 7.371662 43 H 8.471504 9.675035 9.898393 8.962356 7.650814 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464586 4.165145 0.000000 34 H 10.099752 5.614549 6.077581 0.000000 35 H 10.073780 8.081547 6.991996 4.187408 0.000000 36 H 8.612404 6.909139 4.890150 3.967740 5.156857 37 H 6.630016 9.733929 9.761041 5.041219 7.628320 38 H 4.579614 11.774445 11.296492 6.840787 8.508362 39 H 2.672858 14.056276 13.178019 9.011582 9.923303 40 H 2.673562 13.262167 11.200361 8.629468 8.180769 41 H 4.594748 10.787899 8.888996 6.301299 6.373038 42 H 11.045027 5.197813 2.576430 4.786306 6.235074 43 H 11.252530 4.795470 3.548612 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507731 6.336550 4.950243 4.296534 0.000000 41 H 4.091391 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879424 10.712780 8.882901 43 H 3.189330 6.905935 8.536008 10.559278 9.376662 41 42 43 41 H 0.000000 42 H 6.533362 0.000000 43 H 6.995654 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965222897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1215 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2230 2138. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001073 0.000000121 -0.000000448 2 9 0.000000581 0.000001951 -0.000000418 3 9 0.000001323 -0.000000269 0.000000591 4 8 -0.000000585 -0.000000102 -0.000000164 5 1 -0.000000512 -0.000000074 -0.000000166 6 7 0.000000724 -0.000000438 0.000000414 7 7 -0.000000034 -0.000000365 0.000000075 8 7 0.000000326 -0.000000627 0.000000321 9 7 -0.000000255 -0.000000199 0.000000012 10 7 -0.000000367 -0.000000297 -0.000000193 11 6 0.000000202 -0.000000228 0.000000129 12 6 0.000000790 -0.000000687 0.000000532 13 6 0.000000167 -0.000000833 0.000000348 14 6 -0.000000015 -0.000000264 0.000000088 15 6 0.000000475 0.000000258 0.000000061 16 6 0.000000297 0.000000849 -0.000000164 17 6 0.000000717 0.000001425 -0.000000188 18 6 0.000001357 0.000001230 0.000000076 19 6 0.000001550 0.000000664 0.000000340 20 6 0.000001185 0.000000290 0.000000360 21 6 0.000000160 -0.000000329 0.000000206 22 6 -0.000000397 -0.000000096 -0.000000101 23 6 -0.000001218 0.000000197 -0.000000470 24 6 -0.000000704 -0.000000017 -0.000000265 25 6 -0.000000666 -0.000000071 -0.000000225 26 6 -0.000001130 0.000000098 -0.000000490 27 6 -0.000001107 -0.000000082 -0.000000466 28 6 -0.000000510 -0.000000185 -0.000000203 29 6 0.000000026 -0.000000259 -0.000000017 30 6 -0.000000108 -0.000000297 0.000000009 31 6 -0.000000571 -0.000000050 0.000000208 32 1 -0.000000012 0.000000023 -0.000000023 33 1 0.000001187 -0.000000926 0.000000725 34 1 -0.000000174 0.000000926 -0.000000371 35 1 0.000001583 0.000001619 0.000000068 36 1 0.000000417 -0.000000614 0.000000326 37 1 -0.000001625 0.000000312 -0.000000704 38 1 -0.000001573 0.000000247 -0.000000646 39 1 -0.000001468 0.000000156 -0.000000559 40 1 0.000000383 -0.000000440 0.000000304 41 1 0.000000253 -0.000000383 0.000000230 42 1 0.000000608 -0.000001023 0.000000550 43 1 -0.000000207 -0.000001210 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000646 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 0.000000039 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 35 DE= 6.68D-11 DEPred=-7.66D-12 R=-8.72D+00 Trust test=-8.72D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00213 0.00393 0.00634 0.01031 Eigenvalues --- 0.01274 0.01476 0.01547 0.01626 0.01809 Eigenvalues --- 0.01881 0.01902 0.01961 0.02077 0.02101 Eigenvalues --- 0.02119 0.02170 0.02176 0.02207 0.02212 Eigenvalues --- 0.02233 0.02240 0.02244 0.02262 0.02401 Eigenvalues --- 0.02442 0.02497 0.02550 0.02602 0.02610 Eigenvalues --- 0.02927 0.03676 0.04006 0.05263 0.05671 Eigenvalues --- 0.05716 0.05845 0.06251 0.06606 0.07410 Eigenvalues --- 0.08292 0.08650 0.09235 0.10191 0.12398 Eigenvalues --- 0.13090 0.14620 0.15754 0.15872 0.15973 Eigenvalues --- 0.16000 0.16001 0.16004 0.16017 0.16159 Eigenvalues --- 0.16530 0.17741 0.19471 0.20065 0.21141 Eigenvalues --- 0.22015 0.22446 0.22813 0.22948 0.23935 Eigenvalues --- 0.23986 0.24250 0.24338 0.24481 0.24999 Eigenvalues --- 0.25182 0.25801 0.25930 0.27119 0.28525 Eigenvalues --- 0.29253 0.29976 0.30927 0.32047 0.32588 Eigenvalues --- 0.33262 0.34090 0.34387 0.35009 0.35133 Eigenvalues --- 0.35273 0.35335 0.35405 0.35430 0.35474 Eigenvalues --- 0.35548 0.35641 0.35699 0.35845 0.35953 Eigenvalues --- 0.36028 0.36481 0.36835 0.40631 0.42239 Eigenvalues --- 0.42770 0.43681 0.44351 0.46047 0.46398 Eigenvalues --- 0.46881 0.47961 0.48339 0.49409 0.49885 Eigenvalues --- 0.50391 0.51766 0.52148 0.52484 0.53508 Eigenvalues --- 0.55254 0.56578 0.57061 0.58767 0.60850 Eigenvalues --- 0.65247 0.67208 1.31927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.37108854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42899 0.57101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 -0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 -0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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1.79663 0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 -0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 -0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 -0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 -0.00000 0.00000 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0.00000 3.05489 D55 -2.49650 0.00000 -0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 -0.00000 0.00000 0.00000 0.50365 D57 1.21945 -0.00000 -0.00000 0.00001 0.00000 1.21946 D58 -2.06358 -0.00000 -0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 -0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 -0.00000 0.00000 0.00000 -2.56195 D61 2.31571 -0.00000 -0.00000 0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 -0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 -0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 -0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 -0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00155 D91 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.603391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709322 5.285942 7.306048 2 9 0 -1.132019 7.888747 3.767494 3 9 0 3.824110 9.716030 3.925535 4 8 0 3.137203 5.681922 4.877145 5 1 0 3.382476 5.430045 3.960832 6 7 0 5.340656 7.387222 0.975005 7 7 0 4.515219 5.989805 2.530338 8 7 0 5.004577 7.109612 3.115734 9 7 0 2.011224 7.549461 8.469799 10 7 0 -0.426716 9.364328 15.448278 11 6 0 4.736996 6.207075 1.248183 12 6 0 5.486763 7.928402 2.170748 13 6 0 4.929778 7.268110 4.558648 14 6 0 3.523752 6.994320 5.055543 15 6 0 2.376762 8.047390 4.913035 16 6 0 1.038654 7.524816 4.553901 17 6 0 0.082878 8.355050 4.103135 18 6 0 0.275919 9.786745 4.206012 19 6 0 1.551908 10.216167 4.186366 20 6 0 2.586349 9.399773 4.374133 21 6 0 3.027473 7.622833 6.287173 22 6 0 2.277752 6.933953 7.357447 23 6 0 1.070682 5.488969 8.885066 24 6 0 1.324040 6.746134 9.352990 25 6 0 0.940339 7.292941 10.667593 26 6 0 0.255307 6.518277 11.610238 27 6 0 -0.098468 7.045808 12.839125 28 6 0 0.231093 8.369212 13.147884 29 6 0 0.915495 9.152973 12.215267 30 6 0 1.264256 8.615019 10.988357 31 6 0 -0.132992 8.920111 14.420720 32 1 0 4.453410 5.489536 0.491678 33 1 0 5.923044 8.890431 2.394970 34 1 0 0.834127 6.469430 4.670643 35 1 0 -0.580775 10.405291 4.467084 36 1 0 3.631546 8.428670 6.690246 37 1 0 0.555327 4.676035 9.373825 38 1 0 -0.007045 5.490392 11.388553 39 1 0 -0.628948 6.437803 13.562612 40 1 0 1.170684 10.178744 12.454962 41 1 0 1.794231 9.215675 10.260171 42 1 0 5.267051 8.269178 4.807792 43 1 0 5.591557 6.537621 5.030694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231556 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144246 4.308823 0.981443 0.000000 6 N 7.595003 7.067181 4.053256 4.794784 4.071876 7 N 5.583537 6.085050 4.038435 2.738836 1.908599 8 N 5.634111 6.220101 2.973667 2.937339 2.483213 9 N 2.563002 5.666284 5.350786 4.202700 5.167498 10 N 9.353705 11.794724 12.286856 11.747786 12.725955 11 C 6.834693 6.604566 4.507143 4.000562 3.130011 12 C 6.900939 6.808777 3.006543 4.229857 3.724810 13 C 4.674242 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961189 16 C 3.610632 2.337243 3.599310 2.811522 3.198953 17 C 4.724764 1.343901 3.985050 4.132022 4.411717 18 C 5.649964 2.403536 3.559962 5.048459 5.356458 19 C 5.836465 3.577123 2.341170 4.852806 5.129212 20 C 5.127271 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042414 4.680726 2.908287 3.875454 23 C 1.715336 6.066331 7.074345 4.513443 5.440215 24 C 2.543732 6.207702 6.672923 4.945027 5.919849 25 C 3.989908 7.229179 7.722878 6.399288 7.376656 26 C 4.707320 8.081553 9.056304 7.371523 8.335277 27 C 6.081132 9.169147 10.097960 8.701889 9.672215 28 C 6.768956 9.491082 9.988765 9.169085 10.147504 29 C 6.299565 8.783818 8.803224 8.416188 9.385195 30 C 4.983998 7.642674 7.592663 7.032631 8.001063 31 C 8.198772 10.749558 11.244601 10.595275 11.573605 32 H 7.348953 6.905375 5.481846 4.582766 3.631181 33 H 7.407191 7.256798 2.725760 4.921041 4.569539 34 H 3.018604 2.587638 4.476114 2.442738 2.842224 35 H 6.285857 2.669511 4.491255 6.025092 6.380966 36 H 3.735090 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678294 8.109893 5.281858 6.153194 38 H 4.433347 8.068347 9.393104 7.233354 8.164774 39 H 6.777823 9.914770 11.110795 9.496978 10.454725 40 H 7.123268 9.274623 8.944602 9.028394 9.979599 41 H 4.916996 7.244207 6.670711 6.577838 7.518988 42 H 5.272420 6.494232 2.225722 3.351859 3.511358 43 H 4.670727 6.973357 3.800991 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149767 0.000000 10 N 15.705004 14.236688 13.662881 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605612 13 C 3.609086 2.433097 1.453518 4.888171 12.315446 14 C 4.484006 2.892874 2.443153 3.775323 11.368028 15 C 4.972783 3.805771 3.318905 3.610003 10.981127 16 C 5.597737 4.305528 4.239018 4.034942 11.145338 17 C 6.194039 5.264382 5.171963 4.840996 11.401342 18 C 6.469055 5.932647 5.542198 5.118262 11.272119 19 C 5.715802 5.420865 4.766326 5.066566 11.466091 20 C 4.815667 4.329896 3.560370 4.530883 11.476780 21 C 5.798746 4.358208 3.772315 2.408734 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982920 8.578008 2.458231 5.386504 26 C 11.820492 10.043441 9.749966 3.742852 4.826564 27 C 13.055955 11.343382 10.981323 4.878061 3.505847 28 C 13.238237 11.693912 11.181090 5.072015 2.591290 29 C 12.208334 10.805623 10.183193 4.219053 3.506930 30 C 10.880797 9.433906 8.845023 2.834874 4.828224 31 C 14.597871 13.098616 12.548913 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202763 33 H 2.148282 3.227062 2.129413 7.348747 14.523528 34 H 5.899906 4.285019 4.496691 4.121360 11.230653 35 H 7.507776 7.015458 6.624486 5.558413 11.031498 36 H 6.055547 4.902425 4.049971 2.562276 9.697838 37 H 10.039427 8.014989 8.054926 3.345665 7.735856 38 H 11.859083 9.958326 9.807026 4.102719 5.627155 39 H 13.963719 12.180896 11.888028 5.843205 3.487289 40 H 12.528794 11.279684 10.551752 4.847799 3.489255 41 H 10.106171 8.806834 8.110783 2.455359 5.645454 42 H 3.933639 3.308713 2.067981 4.952645 12.117685 43 H 4.151312 2.776758 2.082976 5.066561 12.358638 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612197 1.516171 0.000000 15 C 4.731660 4.148060 2.692723 1.563602 0.000000 16 C 5.132442 5.062408 3.899586 2.590132 1.480741 17 C 5.867313 5.754834 4.988123 3.820769 2.452039 18 C 6.439255 5.894797 5.303421 4.366664 2.817584 19 C 5.903434 4.977918 4.498849 3.876073 2.431467 20 C 4.958848 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687879 23 C 8.501737 8.398492 6.064310 4.790499 4.901876 24 C 8.810604 8.385142 6.021588 4.834084 4.744964 25 C 10.213668 9.657648 7.296263 6.185329 5.978917 26 C 11.294006 10.883958 8.493401 7.339848 7.189665 27 C 12.587101 12.074272 9.690148 8.585293 8.363781 28 C 12.906622 12.178419 9.852160 8.844089 8.515879 29 C 11.981617 11.103532 8.848220 7.919876 7.528626 30 C 10.617397 9.800573 7.522724 6.552119 6.202371 31 C 14.303604 13.513954 11.208087 10.236551 9.872010 32 H 1.080547 3.136106 4.464358 4.894641 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430292 34 H 5.197544 5.479516 4.174301 2.767262 2.220008 35 H 7.501003 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752457 2.177437 2.208696 37 H 9.265879 9.315647 7.002900 5.730057 5.880672 38 H 11.218140 11.004260 8.612788 7.405088 7.358879 39 H 13.434723 13.015313 10.614152 9.482872 9.297325 40 H 12.413083 11.377945 9.217069 8.392191 7.929562 41 H 9.946229 8.985022 6.792057 5.917247 5.504189 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738556 4.072443 3.649118 2.647985 22 C 3.121594 4.174629 4.698648 4.621205 3.882739 23 C 4.785884 5.661894 6.402817 6.682497 6.159558 24 C 4.870220 5.629393 6.069205 6.227925 5.781369 25 C 6.118878 6.704881 6.957912 7.136216 6.837816 26 C 7.170679 7.730463 8.093569 8.394608 8.130067 27 C 8.376600 8.835413 9.065513 9.361899 9.187245 28 C 8.673044 9.045974 9.053645 9.244707 9.142646 29 C 7.833428 8.193694 8.059708 8.123956 8.020975 30 C 6.530058 6.990674 6.953413 6.993819 6.790561 31 C 10.033629 10.335301 10.259558 10.452782 10.419155 32 H 5.683712 6.352585 7.050795 6.664119 5.818018 33 H 5.512092 6.108355 5.997772 4.906476 3.912806 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390446 3.713416 2.720268 37 H 5.619682 6.445039 7.273494 7.654801 7.171867 38 H 7.207276 7.828899 8.374223 8.754130 8.438663 39 H 9.226016 9.678029 9.978986 10.341478 10.175438 40 H 8.335917 8.617551 8.306590 8.277464 8.240794 41 H 5.999285 6.448139 6.267714 6.160424 5.941951 42 H 4.300916 5.232548 5.251338 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049410 9.481289 10.915273 33 H 5.014018 6.460816 8.788442 8.611787 9.788545 34 H 2.958762 3.085247 4.333430 4.716031 6.054161 35 H 4.906552 5.345611 6.812936 6.394515 7.102593 36 H 1.084779 2.124169 4.474048 3.904576 4.934751 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206917 7.349200 43 H 3.054661 4.068435 6.032758 6.077616 7.347038 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929156 13.251453 13.649177 12.782025 11.406998 33 H 11.075718 12.195967 12.177649 11.026455 9.778878 34 H 6.963863 8.241725 8.708411 8.008082 6.685960 35 H 8.175119 9.033815 8.953270 7.990086 7.009723 36 H 6.265374 7.323525 7.298473 6.198984 4.910452 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628818 9.735899 9.743101 8.636424 7.371659 43 H 8.471501 9.675031 9.898387 8.962350 7.650808 31 32 33 34 35 31 C 0.000000 32 H 15.060616 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099760 5.614549 6.077583 0.000000 35 H 10.073785 8.081554 6.992004 4.187408 0.000000 36 H 8.612403 6.909140 4.890152 3.967741 5.156853 37 H 6.630016 9.733929 9.761042 5.041221 7.628316 38 H 4.579614 11.774445 11.296493 6.840789 8.508357 39 H 2.672859 14.056276 13.178020 9.011587 9.923302 40 H 2.673562 13.262169 11.200362 8.629478 8.180778 41 H 4.594748 10.787901 8.888997 6.301308 6.373045 42 H 11.045024 5.197813 2.576430 4.786306 6.235073 43 H 11.252524 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244675 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507730 6.336550 4.950243 4.296534 0.000000 41 H 4.091390 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879423 10.712779 8.882898 43 H 3.189329 6.905933 8.536006 10.559275 9.376654 41 42 43 41 H 0.000000 42 H 6.533359 0.000000 43 H 6.995648 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194840 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963274228 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000002 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2676 1783. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001063 0.000000109 -0.000000449 2 9 0.000000573 0.000001958 -0.000000405 3 9 0.000001405 -0.000000241 0.000000591 4 8 -0.000000568 -0.000000072 -0.000000180 5 1 -0.000000526 -0.000000073 -0.000000191 6 7 0.000000661 -0.000000416 0.000000404 7 7 -0.000000038 -0.000000385 0.000000087 8 7 0.000000359 -0.000000621 0.000000380 9 7 -0.000000272 -0.000000214 -0.000000011 10 7 -0.000000422 -0.000000272 -0.000000220 11 6 0.000000174 -0.000000168 0.000000115 12 6 0.000000821 -0.000000741 0.000000479 13 6 0.000000178 -0.000000850 0.000000354 14 6 0.000000014 -0.000000309 0.000000080 15 6 0.000000457 0.000000242 0.000000066 16 6 0.000000320 0.000000845 -0.000000131 17 6 0.000000738 0.000001460 -0.000000178 18 6 0.000001337 0.000001186 0.000000106 19 6 0.000001506 0.000000794 0.000000319 20 6 0.000001137 0.000000167 0.000000362 21 6 0.000000117 -0.000000330 0.000000130 22 6 -0.000000333 -0.000000103 -0.000000067 23 6 -0.000001194 0.000000185 -0.000000476 24 6 -0.000000700 0.000000011 -0.000000244 25 6 -0.000000653 -0.000000074 -0.000000203 26 6 -0.000001066 0.000000096 -0.000000495 27 6 -0.000001107 -0.000000173 -0.000000469 28 6 -0.000000511 -0.000000199 -0.000000273 29 6 0.000000021 -0.000000189 -0.000000089 30 6 -0.000000139 -0.000000325 -0.000000006 31 6 -0.000000565 -0.000000025 0.000000330 32 1 -0.000000030 0.000000036 -0.000000010 33 1 0.000001205 -0.000000923 0.000000742 34 1 -0.000000179 0.000000961 -0.000000352 35 1 0.000001602 0.000001600 0.000000044 36 1 0.000000408 -0.000000609 0.000000333 37 1 -0.000001640 0.000000311 -0.000000706 38 1 -0.000001538 0.000000245 -0.000000618 39 1 -0.000001452 0.000000159 -0.000000534 40 1 0.000000335 -0.000000424 0.000000300 41 1 0.000000226 -0.000000374 0.000000225 42 1 0.000000595 -0.000001037 0.000000542 43 1 -0.000000195 -0.000001218 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000645 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 0.000000054 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 36 DE= -2.68D-11 DEPred=-1.60D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00221 0.00285 0.00497 0.01017 Eigenvalues --- 0.01259 0.01483 0.01557 0.01585 0.01812 Eigenvalues --- 0.01876 0.01898 0.01959 0.02070 0.02105 Eigenvalues --- 0.02121 0.02170 0.02177 0.02208 0.02209 Eigenvalues --- 0.02233 0.02239 0.02241 0.02294 0.02393 Eigenvalues --- 0.02467 0.02513 0.02548 0.02598 0.02608 Eigenvalues --- 0.02873 0.03691 0.04474 0.05267 0.05661 Eigenvalues --- 0.05734 0.05874 0.06280 0.06614 0.07444 Eigenvalues --- 0.08433 0.08587 0.09231 0.10212 0.12414 Eigenvalues --- 0.12999 0.14752 0.15716 0.15867 0.15982 Eigenvalues --- 0.15998 0.16000 0.16009 0.16033 0.16160 Eigenvalues --- 0.16507 0.17773 0.19529 0.20036 0.21149 Eigenvalues --- 0.22007 0.22413 0.22791 0.22934 0.23970 Eigenvalues --- 0.24013 0.24232 0.24352 0.24453 0.24999 Eigenvalues --- 0.25216 0.25699 0.25943 0.27138 0.28510 Eigenvalues --- 0.29164 0.30048 0.30664 0.32022 0.32563 Eigenvalues --- 0.33262 0.34157 0.34395 0.35001 0.35136 Eigenvalues --- 0.35265 0.35343 0.35397 0.35431 0.35474 Eigenvalues --- 0.35550 0.35642 0.35700 0.35849 0.35958 Eigenvalues --- 0.36017 0.36475 0.36823 0.40963 0.42289 Eigenvalues --- 0.42771 0.43419 0.44230 0.46039 0.46440 Eigenvalues --- 0.46868 0.47882 0.48335 0.49274 0.49936 Eigenvalues --- 0.50713 0.51582 0.52280 0.52484 0.53356 Eigenvalues --- 0.55120 0.56521 0.56969 0.58803 0.60785 Eigenvalues --- 0.65217 0.67182 1.35200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.55466009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50730 0.49270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 -0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 -0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 -0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 -0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 -0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 -0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 -0.00000 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3.05489 D55 -2.49650 -0.00000 -0.00000 -0.00001 -0.00001 -2.49651 D56 0.50365 -0.00000 -0.00000 -0.00000 -0.00000 0.50364 D57 1.21946 0.00000 -0.00000 -0.00001 -0.00001 1.21945 D58 -2.06358 0.00000 -0.00000 -0.00001 -0.00001 -2.06358 D59 -0.20725 0.00000 -0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 -0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 -0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 -0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 -0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 -0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 -0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.757871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709330 5.285938 7.306051 2 9 0 -1.132013 7.888750 3.767497 3 9 0 3.824119 9.716031 3.925549 4 8 0 3.137204 5.681920 4.877143 5 1 0 3.382479 5.430044 3.960831 6 7 0 5.340633 7.387229 0.974999 7 7 0 4.515222 5.989801 2.530336 8 7 0 5.004575 7.109611 3.115731 9 7 0 2.011231 7.549457 8.469801 10 7 0 -0.426733 9.364335 15.448269 11 6 0 4.736986 6.207076 1.248179 12 6 0 5.486744 7.928408 2.170742 13 6 0 4.929781 7.268106 4.558645 14 6 0 3.523756 6.994317 5.055544 15 6 0 2.376767 8.047390 4.913041 16 6 0 1.038658 7.524818 4.553908 17 6 0 0.082885 8.355052 4.103138 18 6 0 0.275927 9.786747 4.206013 19 6 0 1.551916 10.216170 4.186370 20 6 0 2.586355 9.399774 4.374141 21 6 0 3.027481 7.622829 6.287175 22 6 0 2.277760 6.933949 7.357450 23 6 0 1.070688 5.488966 8.885068 24 6 0 1.324046 6.746131 9.352992 25 6 0 0.940341 7.292940 10.667594 26 6 0 0.255309 6.518275 11.610238 27 6 0 -0.098470 7.045808 12.839123 28 6 0 0.231086 8.369214 13.147880 29 6 0 0.915489 9.152975 12.215263 30 6 0 1.264254 8.615018 10.988355 31 6 0 -0.133004 8.920115 14.420714 32 1 0 4.453400 5.489536 0.491675 33 1 0 5.923019 8.890441 2.394963 34 1 0 0.834130 6.469432 4.670652 35 1 0 -0.580768 10.405294 4.467080 36 1 0 3.631557 8.428664 6.690249 37 1 0 0.555331 4.676032 9.373827 38 1 0 -0.007040 5.490390 11.388555 39 1 0 -0.628951 6.437804 13.562611 40 1 0 1.170674 10.178747 12.454956 41 1 0 1.794229 9.215674 10.260169 42 1 0 5.267057 8.269172 4.807790 43 1 0 5.591561 6.537615 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960357 5.284618 0.000000 4 O 2.845210 4.932305 4.201361 0.000000 5 H 3.743086 5.144245 4.308826 0.981443 0.000000 6 N 7.594999 7.067157 4.053255 4.794779 4.071871 7 N 5.583539 6.085050 4.038444 2.738837 1.908599 8 N 5.634111 6.220094 2.973669 2.937337 2.483211 9 N 2.563002 5.666284 5.350779 4.202701 5.167499 10 N 9.353706 11.794711 12.286843 11.747788 12.725957 11 C 6.834692 6.604555 4.507150 4.000559 3.130008 12 C 6.900935 6.808756 3.006538 4.229853 3.724805 13 C 4.674242 6.144629 2.759644 2.414697 2.475883 14 C 3.357899 4.912766 2.962235 1.379723 1.914499 15 C 3.714511 3.694453 2.419572 2.484955 2.961192 16 C 3.610634 2.337243 3.599311 2.811520 3.198955 17 C 4.724769 1.343901 3.985052 4.132019 4.411717 18 C 5.649970 2.403536 3.559962 5.048457 5.356458 19 C 5.836470 3.577124 2.341169 4.852806 5.129214 20 C 5.127272 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870409 3.254752 2.401532 3.216552 22 C 1.744046 5.042416 4.680721 2.908288 3.875456 23 C 1.715336 6.066333 7.074341 4.513444 5.440217 24 C 2.543732 6.207701 6.672916 4.945028 5.919851 25 C 3.989908 7.229176 7.722869 6.399289 7.376658 26 C 4.707320 8.081550 9.056296 7.371525 8.335279 27 C 6.081132 9.169142 10.097950 8.701891 9.672217 28 C 6.768956 9.491073 9.988753 9.169087 10.147506 29 C 6.299566 8.783808 8.803211 8.416189 9.385196 30 C 4.983998 7.642667 7.592652 7.032632 8.001065 31 C 8.198772 10.749547 11.244589 10.595277 11.573607 32 H 7.348952 6.905366 5.481856 4.582763 3.631178 33 H 7.407186 7.256770 2.725742 4.921035 4.569533 34 H 3.018603 2.587638 4.476117 2.442737 2.842228 35 H 6.285867 2.669510 4.491255 6.025092 6.380966 36 H 3.735089 5.614765 3.055808 3.328113 4.062448 37 H 2.445280 6.678295 8.109889 5.281859 6.153196 38 H 4.433347 8.068347 9.393098 7.233356 8.164776 39 H 6.777824 9.914765 11.110786 9.496980 10.454728 40 H 7.123268 9.274610 8.944588 9.028396 9.979600 41 H 4.916996 7.244199 6.670699 6.577839 7.518989 42 H 5.272420 6.494231 2.225718 3.351859 3.511357 43 H 4.670727 6.973354 3.800988 2.603777 2.692833 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202639 6.631722 6.149768 0.000000 10 N 15.704999 14.236692 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204231 14.605609 13 C 3.609086 2.433096 1.453518 4.888173 12.315452 14 C 4.484002 2.892876 2.443152 3.775323 11.368029 15 C 4.972774 3.805777 3.318904 3.610000 10.981120 16 C 5.597723 4.305533 4.239014 4.034938 11.145327 17 C 6.194017 5.264383 5.171956 4.840997 11.401331 18 C 6.469033 5.932648 5.542191 5.118265 11.272111 19 C 5.715784 5.420869 4.766322 5.066568 11.466083 20 C 4.815656 4.329902 3.560369 4.530880 11.476771 21 C 5.798741 4.358210 3.772314 2.408735 9.944349 22 C 7.093824 5.403580 5.045648 1.298928 8.870311 23 C 9.187221 7.245569 7.168487 2.302758 7.767649 24 C 9.313149 7.569958 7.251333 1.377527 6.860950 25 C 10.645085 8.982923 8.578009 2.458231 5.386505 26 C 11.820487 10.043444 9.749967 3.742852 4.826564 27 C 13.055951 11.343385 10.981325 4.878061 3.505848 28 C 13.238232 11.693915 11.181092 5.072015 2.591290 29 C 12.208329 10.805626 10.183195 4.219053 3.506930 30 C 10.880791 9.433909 8.845025 2.834874 4.828224 31 C 14.597866 13.098619 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348740 14.523523 34 H 5.899896 4.285025 4.496690 4.121354 11.230640 35 H 7.507752 7.015459 6.624479 5.558421 11.031493 36 H 6.055544 4.902427 4.049970 2.562277 9.697841 37 H 10.039423 8.014991 8.054926 3.345665 7.735857 38 H 11.859079 9.958328 9.807027 4.102719 5.627155 39 H 13.963714 12.180899 11.888029 5.843205 3.487289 40 H 12.528788 11.279687 10.551754 4.847799 3.489255 41 H 10.106165 8.806837 8.110784 2.455359 5.645454 42 H 3.933640 3.308714 2.067981 4.952647 12.117690 43 H 4.151315 2.776753 2.082976 5.066566 12.358650 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612192 1.516172 0.000000 15 C 4.731659 4.148049 2.692723 1.563603 0.000000 16 C 5.132437 5.062394 3.899585 2.590132 1.480741 17 C 5.867304 5.754814 4.988120 3.820769 2.452039 18 C 6.439245 5.894775 5.303420 4.366665 2.817584 19 C 5.903429 4.977900 4.498849 3.876075 2.431468 20 C 4.958848 3.928376 3.173278 2.670066 1.470810 21 C 5.506201 4.804829 2.594686 1.469092 1.578584 22 C 6.625657 6.179682 3.870167 2.618190 2.687878 23 C 8.501735 8.398488 6.064312 4.790499 4.901875 24 C 8.810603 8.385138 6.021590 4.834085 4.744962 25 C 10.213666 9.657644 7.296267 6.185330 5.978913 26 C 11.294005 10.883955 8.493404 7.339848 7.189662 27 C 12.587100 12.074268 9.690152 8.585294 8.363776 28 C 12.906621 12.178416 9.852164 8.844089 8.515873 29 C 11.981615 11.103529 8.848225 7.919876 7.528619 30 C 10.617395 9.800569 7.522728 6.552119 6.202365 31 C 14.303603 13.513951 11.208093 10.236552 9.872003 32 H 1.080547 3.136106 4.464358 4.894640 5.513936 33 H 3.149958 1.079869 2.880973 4.053448 4.430276 34 H 5.197542 5.479506 4.174301 2.767262 2.220008 35 H 7.500991 6.944267 6.341647 5.369188 3.808623 36 H 5.981099 4.911000 2.752457 2.177437 2.208695 37 H 9.265877 9.315643 7.002902 5.730057 5.880671 38 H 11.218139 11.004257 8.612790 7.405089 7.358877 39 H 13.434722 13.015310 10.614156 9.482872 9.297321 40 H 12.413081 11.377941 9.217074 8.392191 7.929554 41 H 9.946228 8.985018 6.792061 5.917247 5.504182 42 H 4.147776 2.668034 1.085340 2.173876 2.900696 43 H 3.891904 3.181914 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346454 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738558 4.072447 3.649122 2.647985 22 C 3.121594 4.174632 4.698653 4.621209 3.882738 23 C 4.785883 5.661896 6.402822 6.682500 6.159556 24 C 4.870216 5.629393 6.069208 6.227927 5.781366 25 C 6.118872 6.704878 6.957912 7.136215 6.837811 26 C 7.170674 7.730461 8.093570 8.394608 8.130062 27 C 8.376593 8.835408 9.065512 9.361897 9.187239 28 C 8.673035 9.045967 9.053640 9.244701 9.142639 29 C 7.833418 8.193686 8.059702 8.123950 8.020966 30 C 6.530049 6.990667 6.953409 6.993814 6.790553 31 C 10.033619 10.335292 10.259551 10.452775 10.419146 32 H 5.683711 6.352578 7.050788 6.664116 5.818020 33 H 5.512072 6.108328 5.997742 4.906448 3.912785 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185493 1.088432 2.159377 3.324211 36 H 3.479082 4.392224 4.390452 3.713421 2.720268 37 H 5.619680 6.445041 7.273498 7.654804 7.171865 38 H 7.207273 7.828900 8.374226 8.754131 8.438660 39 H 9.226010 9.678025 9.978985 10.341476 10.175433 40 H 8.335906 8.617540 8.306581 8.277455 8.240784 41 H 5.999275 6.448131 6.267708 6.160418 5.941943 42 H 4.300915 5.232547 5.251337 4.240193 2.941508 43 H 4.683034 5.874431 6.284338 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014010 6.460809 8.788436 8.611781 9.788539 34 H 2.958760 3.085243 4.333426 4.716024 6.054152 35 H 4.906559 5.345620 6.812945 6.394523 7.102598 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349204 43 H 3.054662 4.068438 6.032761 6.077621 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929154 13.251452 13.649176 12.782023 11.406997 33 H 11.075712 12.195961 12.177643 11.026449 9.778871 34 H 6.963855 8.241715 8.708400 8.008070 6.685949 35 H 8.175124 9.033818 8.953268 7.990083 7.009723 36 H 6.265375 7.323527 7.298475 6.198986 4.910454 37 H 2.912972 4.248714 5.290388 5.314743 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735903 9.743106 8.636429 7.371663 43 H 8.471508 9.675040 9.898397 8.962360 7.650817 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464582 4.165145 0.000000 34 H 10.099747 5.614549 6.077568 0.000000 35 H 10.073781 8.081545 6.991974 4.187408 0.000000 36 H 8.612405 6.909140 4.890145 3.967739 5.156862 37 H 6.630016 9.733928 9.761037 5.041217 7.628324 38 H 4.579615 11.774444 11.296488 6.840783 8.508364 39 H 2.672859 14.056275 13.178015 9.011578 9.923305 40 H 2.673562 13.262167 11.200355 8.629465 8.180772 41 H 4.594749 10.787899 8.888990 6.301296 6.373044 42 H 11.045030 5.197813 2.576431 4.786305 6.235075 43 H 11.252536 4.795467 3.548619 4.771522 7.305768 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507732 6.336550 4.950243 4.296534 0.000000 41 H 4.091392 4.788404 4.289005 4.949190 2.476574 42 H 2.498790 7.480622 8.879425 10.712782 8.882903 43 H 3.189330 6.905937 8.536012 10.559283 9.376665 41 42 43 41 H 0.000000 42 H 6.533363 0.000000 43 H 6.995657 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966534922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000004 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3404 2661. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001039 0.000000177 -0.000000450 2 9 0.000000489 0.000001918 -0.000000434 3 9 0.000001335 -0.000000249 0.000000568 4 8 -0.000000603 -0.000000167 -0.000000070 5 1 -0.000000527 -0.000000112 -0.000000252 6 7 0.000000781 -0.000000546 0.000000336 7 7 -0.000000128 -0.000000260 0.000000089 8 7 0.000000318 -0.000000683 0.000000285 9 7 -0.000000238 -0.000000206 -0.000000072 10 7 -0.000000343 -0.000000365 -0.000000321 11 6 0.000000186 -0.000000192 0.000000117 12 6 0.000000814 -0.000000700 0.000000679 13 6 0.000000166 -0.000000853 0.000000355 14 6 0.000000068 -0.000000066 0.000000078 15 6 0.000000363 0.000000069 0.000000076 16 6 0.000000277 0.000000875 -0.000000192 17 6 0.000000901 0.000001454 -0.000000123 18 6 0.000001305 0.000001231 0.000000077 19 6 0.000001430 0.000000689 0.000000348 20 6 0.000001304 0.000000310 0.000000341 21 6 0.000000099 -0.000000357 0.000000263 22 6 -0.000000389 -0.000000099 -0.000000123 23 6 -0.000001216 0.000000145 -0.000000465 24 6 -0.000000700 -0.000000002 -0.000000303 25 6 -0.000000677 -0.000000052 -0.000000205 26 6 -0.000001158 0.000000102 -0.000000371 27 6 -0.000001027 0.000000183 -0.000000408 28 6 -0.000000545 -0.000000176 -0.000000133 29 6 -0.000000135 -0.000000397 0.000000181 30 6 -0.000000129 -0.000000230 0.000000073 31 6 -0.000000490 -0.000000113 -0.000000018 32 1 -0.000000016 0.000000036 -0.000000030 33 1 0.000001230 -0.000000913 0.000000708 34 1 -0.000000168 0.000000970 -0.000000379 35 1 0.000001612 0.000001621 0.000000093 36 1 0.000000424 -0.000000600 0.000000306 37 1 -0.000001627 0.000000279 -0.000000692 38 1 -0.000001552 0.000000205 -0.000000655 39 1 -0.000001432 0.000000156 -0.000000592 40 1 0.000000364 -0.000000472 0.000000268 41 1 0.000000256 -0.000000369 0.000000201 42 1 0.000000611 -0.000001035 0.000000546 43 1 -0.000000193 -0.000001206 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000041 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 37 DE= 6.37D-12 DEPred=-6.76D-12 R=-9.42D-01 Trust test=-9.42D-01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00234 0.00316 0.00525 0.01014 Eigenvalues --- 0.01277 0.01476 0.01545 0.01598 0.01814 Eigenvalues --- 0.01877 0.01908 0.01954 0.02075 0.02103 Eigenvalues --- 0.02121 0.02170 0.02177 0.02209 0.02215 Eigenvalues --- 0.02233 0.02241 0.02243 0.02268 0.02405 Eigenvalues --- 0.02463 0.02487 0.02541 0.02597 0.02609 Eigenvalues --- 0.02843 0.03650 0.04244 0.05258 0.05692 Eigenvalues --- 0.05738 0.05859 0.06322 0.06648 0.07447 Eigenvalues --- 0.08317 0.08615 0.09224 0.10245 0.12297 Eigenvalues --- 0.13032 0.14638 0.15702 0.15860 0.15974 Eigenvalues --- 0.15997 0.16000 0.16006 0.16019 0.16165 Eigenvalues --- 0.16506 0.17739 0.19591 0.20168 0.21115 Eigenvalues --- 0.22005 0.22431 0.22836 0.22934 0.23952 Eigenvalues --- 0.23972 0.24265 0.24290 0.24474 0.24996 Eigenvalues --- 0.25225 0.25660 0.25960 0.27163 0.28533 Eigenvalues --- 0.29132 0.30010 0.30641 0.31995 0.32586 Eigenvalues --- 0.33246 0.34141 0.34360 0.35003 0.35141 Eigenvalues --- 0.35284 0.35335 0.35411 0.35432 0.35474 Eigenvalues --- 0.35552 0.35635 0.35724 0.35845 0.35962 Eigenvalues --- 0.36025 0.36453 0.36885 0.40651 0.42141 Eigenvalues --- 0.42770 0.43612 0.44300 0.46067 0.46491 Eigenvalues --- 0.46866 0.47848 0.48338 0.49253 0.49986 Eigenvalues --- 0.50700 0.51618 0.52225 0.52585 0.53364 Eigenvalues --- 0.55142 0.56546 0.56925 0.58813 0.60730 Eigenvalues --- 0.65184 0.67283 1.31266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.52329358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97630 0.02370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 -0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 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3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 -0.00000 0.00000 0.00000 -0.00877 D4 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D5 -0.81119 -0.00000 -0.00000 -0.00001 -0.00001 -0.81120 D6 1.74058 0.00000 -0.00000 -0.00000 -0.00000 1.74057 D7 2.96188 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 D8 -0.00839 -0.00000 -0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 -0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 -0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12699 0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 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0.00000 0.00000 0.00000 -0.92812 D37 2.84914 0.00000 -0.00000 -0.00000 -0.00000 2.84913 D38 1.54097 -0.00000 -0.00000 -0.00000 -0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 -0.00000 -0.00000 -0.00000 -2.56471 D41 2.45216 0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 0.00000 0.00000 -0.07120 D43 0.09876 0.00000 -0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 -0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86458 -0.00000 -0.00000 -0.00001 -0.00001 -2.86459 D48 0.29112 -0.00000 -0.00000 -0.00000 -0.00001 0.29112 D49 -0.27050 -0.00000 -0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 -0.00000 -0.00000 -0.00000 2.88520 D51 2.30471 -0.00000 -0.00000 -0.00001 -0.00001 2.30470 D52 -0.82277 -0.00000 -0.00000 -0.00001 -0.00001 -0.82278 D53 0.05473 0.00000 0.00000 0.00001 0.00001 0.05474 D54 3.05489 0.00000 0.00000 0.00001 0.00001 3.05489 D55 -2.49651 0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50364 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 0.00000 0.00000 0.00001 0.00001 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 0.00000 -0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 0.00000 -0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10410 0.00000 -0.00000 0.00000 0.00000 -0.10410 D76 3.01145 0.00000 -0.00000 0.00000 0.00000 3.01146 D77 1.23210 0.00000 -0.00000 0.00000 0.00000 1.23211 D78 -1.93553 -0.00000 -0.00000 0.00000 0.00000 -1.93553 D79 -2.69910 0.00000 -0.00000 0.00000 0.00000 -2.69910 D80 0.41645 0.00000 -0.00000 0.00000 0.00000 0.41645 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12847 0.00000 -0.00000 0.00001 0.00001 -3.12846 D86 0.01316 0.00000 -0.00000 0.00001 0.00001 0.01317 D87 0.01328 0.00000 -0.00000 0.00001 0.00001 0.01329 D88 -3.12827 -0.00000 -0.00000 0.00001 0.00001 -3.12826 D89 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 -0.00000 0.00000 0.00000 0.00155 D91 0.00059 -0.00000 -0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D93 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D94 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000009 0.000004 NO Predicted change in Energy=-3.705974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709332 5.285937 7.306051 2 9 0 -1.132018 7.888758 3.767507 3 9 0 3.824117 9.716028 3.925537 4 8 0 3.137202 5.681920 4.877143 5 1 0 3.382472 5.430045 3.960829 6 7 0 5.340648 7.387222 0.975000 7 7 0 4.515211 5.989805 2.530333 8 7 0 5.004575 7.109609 3.115730 9 7 0 2.011229 7.549458 8.469799 10 7 0 -0.426736 9.364334 15.448268 11 6 0 4.736985 6.207076 1.248177 12 6 0 5.486760 7.928399 2.170744 13 6 0 4.929780 7.268105 4.558644 14 6 0 3.523755 6.994317 5.055543 15 6 0 2.376767 8.047390 4.913039 16 6 0 1.038656 7.524820 4.553908 17 6 0 0.082882 8.355057 4.103146 18 6 0 0.275926 9.786752 4.206025 19 6 0 1.551916 10.216171 4.186375 20 6 0 2.586356 9.399774 4.374139 21 6 0 3.027480 7.622829 6.287174 22 6 0 2.277759 6.933950 7.357448 23 6 0 1.070690 5.488965 8.885068 24 6 0 1.324046 6.746132 9.352991 25 6 0 0.940341 7.292940 10.667593 26 6 0 0.255318 6.518272 11.610241 27 6 0 -0.098462 7.045804 12.839126 28 6 0 0.231084 8.369214 13.147878 29 6 0 0.915477 9.152979 12.215258 30 6 0 1.264243 8.615022 10.988350 31 6 0 -0.133006 8.920115 14.420712 32 1 0 4.453394 5.489540 0.491672 33 1 0 5.923046 8.890427 2.394966 34 1 0 0.834127 6.469435 4.670649 35 1 0 -0.580766 10.405299 4.467100 36 1 0 3.631556 8.428664 6.690248 37 1 0 0.555335 4.676031 9.373828 38 1 0 -0.007021 5.490383 11.388562 39 1 0 -0.628934 6.437797 13.562617 40 1 0 1.170654 10.178753 12.454947 41 1 0 1.794210 9.215681 10.260161 42 1 0 5.267056 8.269171 4.807789 43 1 0 5.591559 6.537614 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231562 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144246 4.308822 0.981443 0.000000 6 N 7.595002 7.067181 4.053255 4.794784 4.071875 7 N 5.583536 6.085049 4.038433 2.738836 1.908598 8 N 5.634110 6.220101 2.973666 2.937338 2.483213 9 N 2.563002 5.666275 5.350786 4.202701 5.167498 10 N 9.353705 11.794699 12.286853 11.747787 12.725956 11 C 6.834692 6.604565 4.507142 4.000561 3.130010 12 C 6.900938 6.808778 3.006543 4.229857 3.724810 13 C 4.674240 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610636 2.337243 3.599310 2.811522 3.198953 17 C 4.724769 1.343901 3.985050 4.132022 4.411717 18 C 5.649968 2.403536 3.559962 5.048459 5.356458 19 C 5.836468 3.577122 2.341170 4.852806 5.129212 20 C 5.127273 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042412 4.680727 2.908288 3.875455 23 C 1.715336 6.066330 7.074346 4.513443 5.440215 24 C 2.543732 6.207694 6.672923 4.945027 5.919849 25 C 3.989908 7.229166 7.722878 6.399288 7.376657 26 C 4.707319 8.081548 9.056305 7.371523 8.335277 27 C 6.081132 9.169137 10.097960 8.701889 9.672215 28 C 6.768955 9.491062 9.988763 9.169086 10.147504 29 C 6.299566 8.783791 8.803220 8.416189 9.385196 30 C 4.983998 7.642650 7.592661 7.032632 8.001064 31 C 8.198772 10.749535 11.244599 10.595276 11.573605 32 H 7.348952 6.905373 5.481844 4.582764 3.631179 33 H 7.407191 7.256799 2.725760 4.921041 4.569538 34 H 3.018608 2.587638 4.476114 2.442738 2.842224 35 H 6.285862 2.669511 4.491255 6.025092 6.380966 36 H 3.735089 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678293 8.109894 5.281858 6.153194 38 H 4.433346 8.068351 9.393106 7.233353 8.164773 39 H 6.777823 9.914765 11.110796 9.496978 10.454726 40 H 7.123268 9.274588 8.944597 9.028396 9.979600 41 H 4.916996 7.244176 6.670707 6.577840 7.518989 42 H 5.272419 6.494232 2.225722 3.351859 3.511358 43 H 4.670724 6.973356 3.800990 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631719 6.149768 0.000000 10 N 15.705005 14.236689 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204236 14.605615 13 C 3.609086 2.433097 1.453518 4.888173 12.315452 14 C 4.484006 2.892873 2.443153 3.775323 11.368029 15 C 4.972782 3.805770 3.318904 3.610000 10.981121 16 C 5.597736 4.305527 4.239017 4.034936 11.145325 17 C 6.194038 5.264380 5.171962 4.840989 11.401322 18 C 6.469055 5.932645 5.542197 5.118255 11.272098 19 C 5.715801 5.420864 4.766326 5.066562 11.466076 20 C 4.815666 4.329895 3.560370 4.530880 11.476773 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403577 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569955 7.251333 1.377527 6.860949 25 C 10.645090 8.982920 8.578009 2.458231 5.386504 26 C 11.820491 10.043440 9.749966 3.742852 4.826564 27 C 13.055955 11.343382 10.981324 4.878061 3.505848 28 C 13.238237 11.693913 11.181092 5.072015 2.591290 29 C 12.208335 10.805625 10.183197 4.219053 3.506930 30 C 10.880797 9.433907 8.845027 2.834874 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348748 14.523532 34 H 5.899906 4.285018 4.496691 4.121354 11.230640 35 H 7.507776 7.015457 6.624485 5.558405 11.031473 36 H 6.055547 4.902425 4.049971 2.562278 9.697841 37 H 10.039426 8.014988 8.054926 3.345665 7.735856 38 H 11.859083 9.958324 9.807025 4.102718 5.627155 39 H 13.963718 12.180896 11.888028 5.843205 3.487289 40 H 12.528794 11.279686 10.551757 4.847800 3.489255 41 H 10.106171 8.806836 8.110788 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151312 2.776759 2.082976 5.066565 12.358649 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731659 4.148060 2.692723 1.563602 0.000000 16 C 5.132440 5.062408 3.899586 2.590132 1.480741 17 C 5.867312 5.754834 4.988122 3.820769 2.452039 18 C 6.439253 5.894797 5.303421 4.366664 2.817584 19 C 5.903433 4.977918 4.498849 3.876073 2.431467 20 C 4.958847 3.928389 3.173278 2.670066 1.470810 21 C 5.506201 4.804834 2.594685 1.469092 1.578584 22 C 6.625657 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790498 4.901877 24 C 8.810604 8.385143 6.021589 4.834085 4.744962 25 C 10.213667 9.657649 7.296266 6.185330 5.978913 26 C 11.294005 10.883959 8.493402 7.339848 7.189664 27 C 12.587101 12.074273 9.690151 8.585294 8.363778 28 C 12.906621 12.178421 9.852164 8.844090 8.515874 29 C 11.981616 11.103535 8.848227 7.919877 7.528619 30 C 10.617396 9.800575 7.522730 6.552120 6.202364 31 C 14.303604 13.513956 11.208093 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894640 5.513933 33 H 3.149958 1.079869 2.880973 4.053455 4.430292 34 H 5.197543 5.479516 4.174301 2.767262 2.220008 35 H 7.501001 6.944290 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752457 2.177437 2.208696 37 H 9.265878 9.315647 7.002900 5.730057 5.880673 38 H 11.218139 11.004260 8.612786 7.405088 7.358881 39 H 13.434722 13.015314 10.614153 9.482872 9.297324 40 H 12.413083 11.377948 9.217077 8.392193 7.929552 41 H 9.946229 8.985026 6.792065 5.917249 5.504179 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121593 4.174628 4.698647 4.621204 3.882738 23 C 4.785884 5.661893 6.402817 6.682497 6.159558 24 C 4.870215 5.629387 6.069199 6.227922 5.781368 25 C 6.118870 6.704871 6.957902 7.136209 6.837812 26 C 7.170676 7.730459 8.093566 8.394606 8.130066 27 C 8.376594 8.835405 9.065506 9.361894 9.187243 28 C 8.673033 9.045958 9.053628 9.244695 9.142640 29 C 7.833413 8.193672 8.059684 8.123939 8.020966 30 C 6.530044 6.990653 6.953391 6.993804 6.790553 31 C 10.033617 10.335283 10.259539 10.452769 10.419148 32 H 5.683710 6.352583 7.050793 6.664117 5.818016 33 H 5.512093 6.108356 5.997774 4.906478 3.912807 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619682 6.445040 7.273494 7.654801 7.171867 38 H 7.207279 7.828903 8.374227 8.754133 8.438665 39 H 9.226013 9.678025 9.978982 10.341476 10.175438 40 H 8.335898 8.617523 8.306559 8.277442 8.240782 41 H 5.999266 6.448112 6.267685 6.160402 5.941939 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338138 7.345652 9.049408 9.481287 10.915272 33 H 5.014019 6.460816 8.788442 8.611789 9.788547 34 H 2.958761 3.085245 4.333429 4.716026 6.054153 35 H 4.906552 5.345610 6.812936 6.394509 7.102581 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054661 4.068436 6.032758 6.077619 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649175 12.782023 11.406996 33 H 11.075719 12.195969 12.177652 11.026459 9.778882 34 H 6.963860 8.241719 8.708400 8.008068 6.685947 35 H 8.175114 9.033806 8.953249 7.990057 7.009697 36 H 6.265374 7.323526 7.298475 6.198988 4.910456 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735902 9.743106 8.636432 7.371666 43 H 8.471503 9.675035 9.898396 8.962362 7.650819 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099748 5.614547 6.077584 0.000000 35 H 10.073761 8.081552 6.992006 4.187408 0.000000 36 H 8.612406 6.909139 4.890152 3.967741 5.156853 37 H 6.630015 9.733928 9.761043 5.041221 7.628317 38 H 4.579614 11.774443 11.296493 6.840791 8.508362 39 H 2.672859 14.056275 13.178022 9.011584 9.923297 40 H 2.673562 13.262166 11.200367 8.629460 8.180740 41 H 4.594748 10.787899 8.889002 6.301291 6.373011 42 H 11.045031 5.197813 2.576430 4.786305 6.235073 43 H 11.252534 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244675 0.000000 39 H 8.327352 4.695984 2.451711 0.000000 40 H 6.507735 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788404 4.289005 4.949190 2.476574 42 H 2.498790 7.480620 8.879422 10.712780 8.882908 43 H 3.189329 6.905933 8.536004 10.559277 9.376670 41 42 43 41 H 0.000000 42 H 6.533368 0.000000 43 H 6.995662 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965812894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000004 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2233 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2492 838. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001084 0.000000104 -0.000000453 2 9 0.000000581 0.000001960 -0.000000419 3 9 0.000001205 -0.000000282 0.000000641 4 8 -0.000000571 -0.000000145 -0.000000175 5 1 -0.000000535 -0.000000044 -0.000000149 6 7 0.000000722 -0.000000401 0.000000329 7 7 0.000000016 -0.000000314 0.000000104 8 7 0.000000287 -0.000000669 0.000000291 9 7 -0.000000277 -0.000000173 0.000000041 10 7 -0.000000400 -0.000000280 -0.000000159 11 6 0.000000170 -0.000000230 0.000000207 12 6 0.000000787 -0.000000724 0.000000615 13 6 0.000000213 -0.000000866 0.000000278 14 6 0.000000038 -0.000000255 0.000000029 15 6 0.000000432 0.000000322 0.000000015 16 6 0.000000369 0.000000869 -0.000000104 17 6 0.000000611 0.000001345 -0.000000168 18 6 0.000001277 0.000001189 0.000000050 19 6 0.000001761 0.000000782 0.000000328 20 6 0.000001271 0.000000210 0.000000337 21 6 0.000000105 -0.000000300 0.000000189 22 6 -0.000000346 -0.000000172 -0.000000091 23 6 -0.000001174 0.000000211 -0.000000517 24 6 -0.000000718 -0.000000012 -0.000000221 25 6 -0.000000661 -0.000000045 -0.000000213 26 6 -0.000001101 0.000000106 -0.000000503 27 6 -0.000001093 0.000000010 -0.000000420 28 6 -0.000000565 -0.000000151 -0.000000066 29 6 -0.000000020 -0.000000279 0.000000059 30 6 -0.000000132 -0.000000343 -0.000000005 31 6 -0.000000480 -0.000000143 -0.000000035 32 1 -0.000000017 0.000000023 -0.000000033 33 1 0.000001197 -0.000000908 0.000000725 34 1 -0.000000186 0.000000922 -0.000000359 35 1 0.000001549 0.000001643 0.000000072 36 1 0.000000410 -0.000000605 0.000000326 37 1 -0.000001632 0.000000319 -0.000000715 38 1 -0.000001567 0.000000245 -0.000000642 39 1 -0.000001459 0.000000164 -0.000000577 40 1 0.000000371 -0.000000455 0.000000290 41 1 0.000000256 -0.000000379 0.000000219 42 1 0.000000582 -0.000001034 0.000000547 43 1 -0.000000193 -0.000001216 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000035 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 38 DE= -2.46D-11 DEPred=-3.71D-12 R= 6.63D+00 Trust test= 6.63D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00069 0.00258 0.00361 0.00503 0.01027 Eigenvalues --- 0.01275 0.01494 0.01541 0.01602 0.01812 Eigenvalues --- 0.01879 0.01906 0.01967 0.02077 0.02104 Eigenvalues --- 0.02121 0.02170 0.02178 0.02209 0.02214 Eigenvalues --- 0.02233 0.02241 0.02245 0.02284 0.02401 Eigenvalues --- 0.02467 0.02488 0.02544 0.02602 0.02616 Eigenvalues --- 0.02890 0.03632 0.04082 0.05262 0.05667 Eigenvalues --- 0.05752 0.05869 0.06345 0.06598 0.07452 Eigenvalues --- 0.08444 0.08617 0.09223 0.10311 0.12462 Eigenvalues --- 0.13060 0.14781 0.15749 0.15870 0.15983 Eigenvalues --- 0.15996 0.16000 0.16005 0.16022 0.16169 Eigenvalues --- 0.16537 0.17725 0.19658 0.20206 0.21107 Eigenvalues --- 0.22021 0.22418 0.22833 0.22938 0.23958 Eigenvalues --- 0.24019 0.24263 0.24395 0.24516 0.25001 Eigenvalues --- 0.25245 0.25742 0.25961 0.27197 0.28528 Eigenvalues --- 0.29389 0.30023 0.30858 0.32034 0.32576 Eigenvalues --- 0.33243 0.34175 0.34389 0.35010 0.35145 Eigenvalues --- 0.35268 0.35338 0.35407 0.35435 0.35474 Eigenvalues --- 0.35556 0.35653 0.35743 0.35847 0.35968 Eigenvalues --- 0.36034 0.36399 0.36882 0.40655 0.42299 Eigenvalues --- 0.42770 0.43782 0.44210 0.46067 0.46499 Eigenvalues --- 0.46875 0.47953 0.48364 0.49470 0.50040 Eigenvalues --- 0.50866 0.51806 0.52307 0.52676 0.53409 Eigenvalues --- 0.55541 0.56552 0.57075 0.58851 0.60785 Eigenvalues --- 0.65176 0.67307 1.31546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.95002016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91902430D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90624 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 0.00000 0.00000 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2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 -0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 -0.00000 0.00000 0.00001 0.00001 3.13853 D5 -0.81120 0.00000 0.00000 0.00001 0.00001 -0.81119 D6 1.74057 -0.00000 0.00000 0.00001 0.00001 1.74058 D7 2.96187 -0.00000 0.00000 0.00001 0.00001 2.96188 D8 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 0.00000 0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 -0.00000 0.00000 -0.00000 -0.00000 3.12700 D14 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D19 0.00771 -0.00000 0.00000 0.00000 0.00000 0.00771 D20 -0.87467 -0.00000 0.00000 -0.00001 -0.00001 -0.87468 D21 -3.02940 -0.00000 0.00000 -0.00001 -0.00001 -3.02941 D22 1.18310 -0.00000 0.00000 -0.00001 -0.00001 1.18309 D23 2.24841 -0.00000 0.00000 -0.00001 -0.00001 2.24840 D24 0.09368 -0.00000 0.00000 -0.00001 -0.00001 0.09366 D25 -1.97700 -0.00000 0.00000 -0.00001 -0.00001 -1.97702 D26 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D27 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D28 0.00136 -0.00000 0.00000 0.00000 0.00000 0.00136 D29 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D30 1.14594 0.00000 0.00000 -0.00001 -0.00001 1.14593 D31 -1.35999 0.00000 0.00000 -0.00001 -0.00001 -1.36000 D32 -2.66816 0.00000 0.00000 -0.00000 -0.00000 -2.66816 D33 -3.02431 -0.00000 0.00000 -0.00001 -0.00001 -3.02432 D34 0.75294 -0.00000 0.00000 -0.00001 -0.00001 0.75294 D35 -0.55522 -0.00000 0.00000 -0.00000 -0.00000 -0.55522 D36 -0.92812 -0.00000 0.00000 -0.00001 -0.00001 -0.92813 D37 2.84913 -0.00000 0.00000 -0.00001 -0.00001 2.84913 D38 1.54097 -0.00000 0.00000 -0.00000 -0.00000 1.54097 D39 -0.04135 0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 0.00001 0.00001 -2.56471 D41 2.45216 0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07120 0.00000 0.00000 0.00001 0.00001 -0.07119 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21264 D47 -2.86459 0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10410 -0.00000 0.00000 0.00000 0.00000 -0.10410 D76 3.01146 0.00000 0.00000 0.00000 0.00000 3.01146 D77 1.23211 -0.00000 0.00000 0.00000 0.00000 1.23211 D78 -1.93553 -0.00000 0.00000 0.00000 0.00000 -1.93552 D79 -2.69910 -0.00000 0.00000 0.00000 0.00000 -2.69910 D80 0.41645 -0.00000 0.00000 0.00000 0.00000 0.41646 D81 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D85 -3.12846 -0.00000 0.00000 -0.00008 -0.00008 -3.12855 D86 0.01317 -0.00000 0.00000 -0.00008 -0.00008 0.01308 D87 0.01329 -0.00000 0.00000 -0.00009 -0.00009 0.01320 D88 -3.12826 -0.00000 0.00000 -0.00009 -0.00009 -3.12835 D89 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00001 -0.00001 0.00154 D91 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14009 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 0.00001 0.00001 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00090 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.488506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709354 5.285934 7.306059 2 9 0 -1.132025 7.888713 3.767513 3 9 0 3.824091 9.716034 3.925524 4 8 0 3.137219 5.681923 4.877145 5 1 0 3.382499 5.430047 3.960834 6 7 0 5.340634 7.387232 0.974996 7 7 0 4.515238 5.989805 2.530341 8 7 0 5.004577 7.109624 3.115729 9 7 0 2.011229 7.549463 8.469799 10 7 0 -0.426725 9.364334 15.448272 11 6 0 4.737001 6.207073 1.248183 12 6 0 5.486739 7.928420 2.170736 13 6 0 4.929781 7.268127 4.558642 14 6 0 3.523759 6.994324 5.055543 15 6 0 2.376761 8.047387 4.913039 16 6 0 1.038654 7.524802 4.553914 17 6 0 0.082871 8.355026 4.103147 18 6 0 0.275901 9.786723 4.206017 19 6 0 1.551886 10.216155 4.186364 20 6 0 2.586334 9.399770 4.374131 21 6 0 3.027480 7.622836 6.287173 22 6 0 2.277766 6.933952 7.357451 23 6 0 1.070708 5.488963 8.885074 24 6 0 1.324051 6.746134 9.352992 25 6 0 0.940342 7.292943 10.667592 26 6 0 0.255237 6.518304 11.610205 27 6 0 -0.098541 7.045835 12.839091 28 6 0 0.231089 8.369215 13.147880 29 6 0 0.915562 9.152952 12.215295 30 6 0 1.264326 8.614997 10.988385 31 6 0 -0.132998 8.920115 14.420715 32 1 0 4.453424 5.489525 0.491684 33 1 0 5.923002 8.890459 2.394952 34 1 0 0.834136 6.469414 4.670662 35 1 0 -0.580798 10.405263 4.467088 36 1 0 3.631551 8.428675 6.690245 37 1 0 0.555365 4.676025 9.373838 38 1 0 -0.007175 5.490440 11.388494 39 1 0 -0.629078 6.437851 13.562553 40 1 0 1.170803 10.178704 12.455012 41 1 0 1.794354 9.215633 10.260223 42 1 0 5.267044 8.269199 4.807782 43 1 0 5.591569 6.537647 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231557 0.000000 3 F 5.960362 5.284615 0.000000 4 O 2.845211 4.932306 4.201360 0.000000 5 H 3.743088 5.144252 4.308821 0.981443 0.000000 6 N 7.594999 7.067174 4.053251 4.794777 4.071867 7 N 5.583538 6.085065 4.038441 2.738834 1.908595 8 N 5.634111 6.220103 2.973666 2.937336 2.483208 9 N 2.563002 5.666271 5.350788 4.202704 5.167501 10 N 9.353706 11.794703 12.286857 11.747790 12.725959 11 C 6.834691 6.604574 4.507146 4.000556 3.130003 12 C 6.900935 6.808767 3.006534 4.229851 3.724802 13 C 4.674242 6.144632 2.759645 2.414697 2.475883 14 C 3.357898 4.912766 2.962237 1.379722 1.914499 15 C 3.714511 3.694453 2.419573 2.484955 2.961194 16 C 3.610633 2.337243 3.599310 2.811522 3.198961 17 C 4.724766 1.343901 3.985050 4.132021 4.411723 18 C 5.649969 2.403536 3.559961 5.048459 5.356463 19 C 5.836469 3.577122 2.341169 4.852805 5.129215 20 C 5.127274 4.059245 1.353999 3.791949 4.069815 21 C 2.869964 4.870406 3.254759 2.401533 3.216553 22 C 1.744046 5.042409 4.680729 2.908290 3.875458 23 C 1.715336 6.066321 7.074347 4.513446 5.440219 24 C 2.543733 6.207686 6.672924 4.945031 5.919853 25 C 3.989909 7.229159 7.722879 6.399291 7.376660 26 C 4.707320 8.081480 9.056297 7.371529 8.335283 27 C 6.081133 9.169081 10.097954 8.701895 9.672220 28 C 6.768956 9.491061 9.988765 9.169089 10.147508 29 C 6.299566 8.783845 8.803232 8.416189 9.385197 30 C 4.983998 7.642707 7.592673 7.032631 8.001065 31 C 8.198772 10.749537 11.244602 10.595279 11.573608 32 H 7.348951 6.905389 5.481852 4.582759 3.631174 33 H 7.407186 7.256778 2.725739 4.921033 4.569529 34 H 3.018601 2.587638 4.476114 2.442738 2.842234 35 H 6.285863 2.669510 4.491256 6.025092 6.380971 36 H 3.735089 5.614764 3.055822 3.328114 4.062448 37 H 2.445280 6.678288 8.109895 5.281861 6.153198 38 H 4.433348 8.068231 9.393091 7.233363 8.164782 39 H 6.777824 9.914674 11.110784 9.496986 10.454733 40 H 7.123268 9.274682 8.944617 9.028394 9.979600 41 H 4.916995 7.244287 6.670730 6.577835 7.518987 42 H 5.272420 6.494229 2.225718 3.351859 3.511355 43 H 4.670726 6.973357 3.800989 2.603780 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631723 6.149769 0.000000 10 N 15.705002 14.236691 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204233 14.605611 13 C 3.609086 2.433096 1.453518 4.888174 12.315449 14 C 4.484002 2.892876 2.443153 3.775324 11.368029 15 C 4.972779 3.805782 3.318907 3.609997 10.981121 16 C 5.597733 4.305542 4.239020 4.034931 11.145324 17 C 6.194032 5.264396 5.171964 4.840986 11.401326 18 C 6.469048 5.932660 5.542199 5.118255 11.272106 19 C 5.715795 5.420877 4.766327 5.066562 11.466083 20 C 4.815662 4.329907 3.560371 4.530880 11.476775 21 C 5.798743 4.358210 3.772315 2.408735 9.944349 22 C 7.093825 5.403580 5.045648 1.298928 8.870311 23 C 9.187221 7.245568 7.168487 2.302758 7.767649 24 C 9.313150 7.569958 7.251334 1.377527 6.860950 25 C 10.645087 8.982923 8.578010 2.458231 5.386505 26 C 11.820489 10.043447 9.749975 3.742853 4.826564 27 C 13.055953 11.343389 10.981331 4.878061 3.505848 28 C 13.238234 11.693915 11.181092 5.072015 2.591290 29 C 12.208331 10.805623 10.183188 4.219052 3.506930 30 C 10.880793 9.433905 8.845018 2.834873 4.828224 31 C 14.597868 13.098618 12.548915 6.472233 1.157359 32 H 2.149889 2.100053 3.132747 8.594066 16.202763 33 H 2.148283 3.227061 2.129412 7.348742 14.523524 34 H 5.899903 4.285033 4.496695 4.121346 11.230637 35 H 7.507768 7.015472 6.624487 5.558407 11.031485 36 H 6.055546 4.902427 4.049971 2.562278 9.697840 37 H 10.039422 8.014990 8.054926 3.345665 7.735857 38 H 11.859082 9.958336 9.807041 4.102720 5.627155 39 H 13.963717 12.180904 11.888040 5.843206 3.487289 40 H 12.528790 11.279681 10.551743 4.847799 3.489255 41 H 10.106166 8.806830 8.110771 2.455357 5.645455 42 H 3.933640 3.308713 2.067981 4.952648 12.117688 43 H 4.151314 2.776753 2.082976 5.066565 12.358643 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612193 1.516172 0.000000 15 C 4.731665 4.148053 2.692722 1.563602 0.000000 16 C 5.132449 5.062400 3.899586 2.590132 1.480742 17 C 5.867320 5.754824 4.988122 3.820769 2.452040 18 C 6.439261 5.894785 5.303420 4.366665 2.817585 19 C 5.903440 4.977907 4.498848 3.876074 2.431467 20 C 4.958854 3.928380 3.173277 2.670067 1.470810 21 C 5.506202 4.804830 2.594684 1.469092 1.578583 22 C 6.625658 6.179683 3.870166 2.618191 2.687877 23 C 8.501734 8.398489 6.064312 4.790499 4.901874 24 C 8.810604 8.385140 6.021591 4.834085 4.744959 25 C 10.213667 9.657646 7.296267 6.185330 5.978910 26 C 11.294006 10.883961 8.493417 7.339851 7.189644 27 C 12.587101 12.074274 9.690163 8.585297 8.363762 28 C 12.906622 12.178417 9.852163 8.844089 8.515873 29 C 11.981616 11.103526 8.848212 7.919874 7.528633 30 C 10.617396 9.800566 7.522714 6.552117 6.202380 31 C 14.303604 13.513952 11.208090 10.236552 9.872003 32 H 1.080547 3.136106 4.464357 4.894641 5.513943 33 H 3.149958 1.079869 2.880973 4.053448 4.430278 34 H 5.197551 5.479511 4.174302 2.767261 2.220008 35 H 7.501009 6.944277 6.341647 5.369187 3.808623 36 H 5.981101 4.911002 2.752455 2.177437 2.208696 37 H 9.265876 9.315643 7.002901 5.730056 5.880671 38 H 11.218140 11.004267 8.612815 7.405095 7.358848 39 H 13.434723 13.015319 10.614174 9.482876 9.297299 40 H 12.413083 11.377936 9.217051 8.392188 7.929578 41 H 9.946229 8.985011 6.792033 5.917242 5.504214 42 H 4.147776 2.668034 1.085340 2.173876 2.900692 43 H 3.891904 3.181914 1.092883 2.117785 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448310 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639929 3.738555 4.072445 3.649121 2.647987 22 C 3.121589 4.174626 4.698648 4.621206 3.882739 23 C 4.785877 5.661886 6.402814 6.682496 6.159556 24 C 4.870208 5.629381 6.069197 6.227921 5.781366 25 C 6.118864 6.704865 6.957900 7.136209 6.837811 26 C 7.170636 7.730406 8.093515 8.394570 8.130044 27 C 8.376561 8.835361 9.065464 9.361864 9.187225 28 C 8.673030 9.045958 9.053632 9.244699 9.142641 29 C 7.833440 8.193717 8.059737 8.123979 8.020987 30 C 6.530075 6.990702 6.953448 6.993846 6.790576 31 C 10.033615 10.335286 10.259545 10.452774 10.419150 32 H 5.683723 6.352598 7.050807 6.664129 5.818027 33 H 5.512077 6.108335 5.997749 4.906453 3.912787 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392224 4.390452 3.713423 2.720273 37 H 5.619677 6.445036 7.273494 7.654802 7.171867 38 H 7.207210 7.828808 8.374136 8.754069 8.438627 39 H 9.225962 9.677954 9.978913 10.341427 10.175408 40 H 8.335947 8.617601 8.306649 8.277509 8.240819 41 H 5.999330 6.448209 6.267795 6.160486 5.941987 42 H 4.300913 5.232545 5.251334 4.240188 2.941504 43 H 4.683036 5.874433 6.284338 5.528413 4.201696 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282346 5.975594 4.407408 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127548 3.772730 2.484095 1.398463 31 C 8.821908 7.723103 6.623068 5.703596 4.229146 32 H 6.338141 7.345653 9.049407 9.481288 10.915273 33 H 5.014011 6.460810 8.788437 8.611783 9.788541 34 H 2.958758 3.085239 4.333419 4.716016 6.054144 35 H 4.906555 5.345613 6.812934 6.394508 7.102581 36 H 1.084779 2.124169 4.474047 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307116 4.853245 2.725609 2.737188 2.160209 39 H 8.228351 6.870164 5.066407 4.650824 3.402214 40 H 6.929787 6.143200 5.894756 4.629098 3.402293 41 H 4.454518 3.723686 4.037669 2.672579 2.142901 42 H 2.760802 4.149636 6.477906 6.206920 7.349204 43 H 3.054659 4.068436 6.032761 6.077621 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929152 13.251450 13.649177 12.782027 11.407000 33 H 11.075720 12.195969 12.177645 11.026445 9.778867 34 H 6.963819 8.241686 8.708395 8.008089 6.685972 35 H 8.175055 9.033756 8.953256 7.990124 7.009768 36 H 6.265383 7.323533 7.298474 6.198979 4.910446 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628836 9.735915 9.743104 8.636415 7.371648 43 H 8.471531 9.675057 9.898393 8.962333 7.650788 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464583 4.165145 0.000000 34 H 10.099744 5.614560 6.077571 0.000000 35 H 10.073772 8.081566 6.991981 4.187408 0.000000 36 H 8.612404 6.909142 4.890147 3.967739 5.156860 37 H 6.630016 9.733926 9.761037 5.041213 7.628318 38 H 4.579614 11.774439 11.296501 6.840721 8.508254 39 H 2.672858 14.056272 13.178026 9.011533 9.923214 40 H 2.673562 13.262173 11.200348 8.629501 8.180853 41 H 4.594748 10.787905 8.888980 6.301344 6.373145 42 H 11.045028 5.197813 2.576430 4.786303 6.235070 43 H 11.252529 4.795467 3.548617 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629260 2.244674 0.000000 39 H 8.327362 4.695985 2.451711 0.000000 40 H 6.507720 6.336551 4.950243 4.296534 0.000000 41 H 4.091373 4.788404 4.289005 4.949190 2.476574 42 H 2.498787 7.480621 8.879451 10.712802 8.882879 43 H 3.189324 6.905935 8.536056 10.559314 9.376622 41 42 43 41 H 0.000000 42 H 6.533332 0.000000 43 H 6.995604 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965682415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000058 -0.000045 0.000030 Rot= 1.000000 0.000001 -0.000000 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2333 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001051 0.000000324 -0.000000464 2 9 0.000000363 0.000001823 -0.000000467 3 9 0.000001175 -0.000000260 0.000000691 4 8 -0.000000722 -0.000000248 0.000000183 5 1 -0.000000505 -0.000000198 -0.000000362 6 7 0.000000762 -0.000000587 0.000000251 7 7 -0.000000062 -0.000000247 0.000000075 8 7 0.000000264 -0.000000680 0.000000029 9 7 -0.000000150 -0.000000313 -0.000000036 10 7 -0.000000129 -0.000000737 -0.000001126 11 6 0.000000136 -0.000000226 0.000000133 12 6 0.000000893 -0.000000682 0.000001030 13 6 0.000000075 -0.000000939 0.000000496 14 6 0.000000335 0.000000326 0.000000004 15 6 0.000000143 -0.000000118 -0.000000093 16 6 0.000000353 0.000000801 -0.000000165 17 6 0.000001033 0.000001936 -0.000000104 18 6 0.000001185 0.000000803 0.000000072 19 6 0.000001383 0.000000815 0.000000318 20 6 0.000001577 0.000000427 0.000000298 21 6 0.000000051 -0.000000569 0.000000495 22 6 -0.000000330 -0.000000052 -0.000000240 23 6 -0.000001239 0.000000148 -0.000000318 24 6 -0.000000744 0.000000017 -0.000000388 25 6 -0.000000674 -0.000000054 -0.000000193 26 6 -0.000001149 0.000000110 -0.000000341 27 6 -0.000000972 0.000000102 -0.000000554 28 6 -0.000000543 -0.000000245 -0.000000196 29 6 -0.000000112 -0.000000421 0.000000080 30 6 -0.000000128 -0.000000228 0.000000040 31 6 -0.000000751 0.000000405 0.000001004 32 1 -0.000000012 0.000000065 -0.000000084 33 1 0.000001197 -0.000000919 0.000000610 34 1 -0.000000183 0.000000965 -0.000000382 35 1 0.000001666 0.000001690 0.000000098 36 1 0.000000412 -0.000000546 0.000000215 37 1 -0.000001641 0.000000230 -0.000000700 38 1 -0.000001536 0.000000162 -0.000000653 39 1 -0.000001442 0.000000117 -0.000000555 40 1 0.000000356 -0.000000419 0.000000265 41 1 0.000000236 -0.000000340 0.000000205 42 1 0.000000657 -0.000001030 0.000000535 43 1 -0.000000174 -0.000001209 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001197 RMS 0.000000109 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 39 DE= 4.55D-12 DEPred=-1.49D-11 R=-3.06D-01 Trust test=-3.06D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00245 0.00281 0.00487 0.01019 Eigenvalues --- 0.01251 0.01482 0.01553 0.01581 0.01811 Eigenvalues --- 0.01878 0.01908 0.01973 0.02067 0.02103 Eigenvalues --- 0.02121 0.02170 0.02178 0.02209 0.02212 Eigenvalues --- 0.02233 0.02240 0.02244 0.02286 0.02408 Eigenvalues --- 0.02467 0.02484 0.02544 0.02602 0.02618 Eigenvalues --- 0.02877 0.03658 0.04285 0.05269 0.05692 Eigenvalues --- 0.05774 0.05868 0.06378 0.06661 0.07466 Eigenvalues --- 0.08445 0.08619 0.09231 0.10290 0.12401 Eigenvalues --- 0.13032 0.14798 0.15728 0.15867 0.15985 Eigenvalues --- 0.16000 0.16003 0.16007 0.16020 0.16169 Eigenvalues --- 0.16504 0.17738 0.19720 0.20198 0.21104 Eigenvalues --- 0.22014 0.22398 0.22812 0.22935 0.23963 Eigenvalues --- 0.24030 0.24269 0.24394 0.24491 0.25000 Eigenvalues --- 0.25264 0.25794 0.25977 0.27178 0.28494 Eigenvalues --- 0.29475 0.30018 0.30788 0.31982 0.32620 Eigenvalues --- 0.33246 0.34180 0.34414 0.35008 0.35149 Eigenvalues --- 0.35293 0.35339 0.35414 0.35438 0.35474 Eigenvalues --- 0.35553 0.35649 0.35751 0.35843 0.35957 Eigenvalues --- 0.36026 0.36350 0.36929 0.40632 0.42267 Eigenvalues --- 0.42769 0.43900 0.44249 0.46070 0.46523 Eigenvalues --- 0.46874 0.47946 0.48350 0.49348 0.50045 Eigenvalues --- 0.50885 0.51682 0.52227 0.52812 0.53307 Eigenvalues --- 0.55519 0.56361 0.56999 0.58828 0.60739 Eigenvalues --- 0.65126 0.67399 1.34266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.46633645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37944 0.62056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 -0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 0.00000 1.79663 A4 1.79575 0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 0.00000 -0.00000 1.87474 A20 1.90624 0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 -0.00000 -0.00000 1.97056 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2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 -0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 -0.00000 0.00000 -0.00000 2.10110 A63 2.07316 0.00000 0.00000 -0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 0.00000 2.09314 A67 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 -0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 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-0.92812 D37 2.84913 0.00000 0.00000 0.00000 0.00001 2.84913 D38 1.54097 -0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 -0.00000 -0.00000 -0.00000 -0.04135 D40 -2.56471 -0.00000 -0.00000 -0.00000 -0.00001 -2.56471 D41 2.45217 -0.00000 -0.00000 -0.00000 -0.00000 2.45216 D42 -0.07119 -0.00000 -0.00000 -0.00000 -0.00001 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21264 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 -0.00000 0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 -0.00000 0.00000 -0.00000 0.29112 D49 -0.27051 -0.00000 -0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 -0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 -0.00000 0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 -0.00000 0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 -0.00000 -0.00000 -0.00001 -2.49651 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00001 -0.00000 1.21945 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 0.00000 -2.56195 D61 2.31571 0.00000 -0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 -0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 -0.00000 0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 -0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 0.00000 -0.00000 -0.00001 -0.00001 -0.10410 D76 3.01146 -0.00000 -0.00000 -0.00001 -0.00001 3.01145 D77 1.23211 0.00000 -0.00000 -0.00001 -0.00001 1.23210 D78 -1.93552 -0.00000 -0.00000 -0.00000 -0.00001 -1.93553 D79 -2.69910 0.00000 -0.00000 -0.00001 -0.00001 -2.69911 D80 0.41646 0.00000 -0.00000 -0.00001 -0.00001 0.41645 D81 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 D83 3.14149 -0.00000 0.00001 0.00000 0.00001 3.14149 D84 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12855 0.00000 0.00005 0.00000 0.00006 -3.12849 D86 0.01308 0.00000 0.00005 0.00000 0.00006 0.01314 D87 0.01320 0.00000 0.00005 0.00000 0.00006 0.01326 D88 -3.12835 0.00000 0.00005 0.00000 0.00006 -3.12830 D89 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00154 0.00000 0.00001 0.00000 0.00001 0.00155 D91 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D92 -3.14009 0.00000 0.00001 0.00000 0.00001 -3.14008 D93 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D100 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.796301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709331 5.285940 7.306051 2 9 0 -1.132018 7.888737 3.767497 3 9 0 3.824109 9.716033 3.925541 4 8 0 3.137208 5.681922 4.877146 5 1 0 3.382484 5.430044 3.960834 6 7 0 5.340640 7.387228 0.975001 7 7 0 4.515226 5.989803 2.530339 8 7 0 5.004577 7.109615 3.115732 9 7 0 2.011229 7.549460 8.469800 10 7 0 -0.426723 9.364331 15.448274 11 6 0 4.736994 6.207075 1.248182 12 6 0 5.486748 7.928410 2.170743 13 6 0 4.929781 7.268113 4.558645 14 6 0 3.523756 6.994321 5.055544 15 6 0 2.376764 8.047389 4.913037 16 6 0 1.038656 7.524812 4.553905 17 6 0 0.082879 8.355043 4.103137 18 6 0 0.275917 9.786738 4.206011 19 6 0 1.551905 10.216165 4.186365 20 6 0 2.586347 9.399773 4.374136 21 6 0 3.027477 7.622833 6.287174 22 6 0 2.277758 6.933952 7.357449 23 6 0 1.070689 5.488967 8.885068 24 6 0 1.324045 6.746134 9.352991 25 6 0 0.940341 7.292941 10.667593 26 6 0 0.255288 6.518284 11.610229 27 6 0 -0.098489 7.045815 12.839115 28 6 0 0.231090 8.369213 13.147882 29 6 0 0.915513 9.152967 12.215275 30 6 0 1.264276 8.615012 10.988365 31 6 0 -0.132996 8.920113 14.420718 32 1 0 4.453411 5.489533 0.491679 33 1 0 5.923020 8.890444 2.394962 34 1 0 0.834131 6.469426 4.670650 35 1 0 -0.580779 10.405283 4.467080 36 1 0 3.631550 8.428671 6.690246 37 1 0 0.555336 4.676033 9.373828 38 1 0 -0.007080 5.490405 11.388537 39 1 0 -0.628986 6.437817 13.562595 40 1 0 1.170716 10.178733 12.454975 41 1 0 1.794266 9.215663 10.260186 42 1 0 5.267052 8.269181 4.807789 43 1 0 5.591562 6.537625 5.030691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231557 0.000000 3 F 5.960357 5.284617 0.000000 4 O 2.845209 4.932306 4.201361 0.000000 5 H 3.743085 5.144247 4.308826 0.981443 0.000000 6 N 7.594999 7.067166 4.053256 4.794781 4.071872 7 N 5.583538 6.085053 4.038443 2.738837 1.908599 8 N 5.634111 6.220098 2.973669 2.937338 2.483212 9 N 2.563002 5.666283 5.350782 4.202700 5.167498 10 N 9.353705 11.794719 12.286849 11.747787 12.725956 11 C 6.834691 6.604561 4.507149 4.000560 3.130009 12 C 6.900936 6.808763 3.006539 4.229854 3.724806 13 C 4.674242 6.144631 2.759645 2.414697 2.475884 14 C 3.357899 4.912766 2.962235 1.379723 1.914500 15 C 3.714509 3.694453 2.419573 2.484954 2.961192 16 C 3.610632 2.337243 3.599311 2.811521 3.198955 17 C 4.724765 1.343901 3.985051 4.132020 4.411718 18 C 5.649966 2.403536 3.559962 5.048458 5.356459 19 C 5.836466 3.577123 2.341169 4.852806 5.129214 20 C 5.127271 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870408 3.254753 2.401532 3.216552 22 C 1.744046 5.042414 4.680723 2.908287 3.875455 23 C 1.715336 6.066329 7.074342 4.513443 5.440216 24 C 2.543732 6.207699 6.672918 4.945027 5.919849 25 C 3.989908 7.229176 7.722873 6.399288 7.376657 26 C 4.707320 8.081535 9.056297 7.371524 8.335278 27 C 6.081132 9.169131 10.097952 8.701890 9.672216 28 C 6.768956 9.491078 9.988758 9.169085 10.147504 29 C 6.299565 8.783827 8.803219 8.416188 9.385195 30 C 4.983998 7.642685 7.592659 7.032630 8.001063 31 C 8.198772 10.749553 11.244594 10.595276 11.573605 32 H 7.348951 6.905372 5.481855 4.582764 3.631179 33 H 7.407187 7.256778 2.725747 4.921037 4.569535 34 H 3.018601 2.587638 4.476116 2.442738 2.842227 35 H 6.285861 2.669510 4.491255 6.025092 6.380967 36 H 3.735090 5.614763 3.055810 3.328113 4.062448 37 H 2.445280 6.678292 8.109890 5.281858 6.153194 38 H 4.433347 8.068317 9.393096 7.233356 8.164775 39 H 6.777823 9.914745 11.110786 9.496979 10.454727 40 H 7.123268 9.274640 8.944598 9.028394 9.979599 41 H 4.916996 7.244231 6.670709 6.577837 7.518988 42 H 5.272421 6.494232 2.225719 3.351859 3.511357 43 H 4.670728 6.973355 3.800989 2.603777 2.692834 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202641 6.631722 6.149768 0.000000 10 N 15.705001 14.236690 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204232 14.605610 13 C 3.609086 2.433096 1.453518 4.888173 12.315449 14 C 4.484003 2.892876 2.443152 3.775323 11.368029 15 C 4.972776 3.805776 3.318904 3.610001 10.981124 16 C 5.597727 4.305533 4.239016 4.034940 11.145333 17 C 6.194025 5.264385 5.171959 4.840996 11.401338 18 C 6.469041 5.932650 5.542194 5.118263 11.272117 19 C 5.715790 5.420870 4.766325 5.066567 11.466088 20 C 4.815660 4.329902 3.560370 4.530881 11.476776 21 C 5.798742 4.358210 3.772315 2.408735 9.944349 22 C 7.093825 5.403580 5.045648 1.298928 8.870311 23 C 9.187222 7.245568 7.168487 2.302758 7.767648 24 C 9.313150 7.569957 7.251333 1.377527 6.860949 25 C 10.645087 8.982922 8.578009 2.458231 5.386504 26 C 11.820488 10.043444 9.749969 3.742852 4.826564 27 C 13.055952 11.343385 10.981326 4.878061 3.505847 28 C 13.238234 11.693914 11.181091 5.072015 2.591290 29 C 12.208331 10.805625 10.183192 4.219053 3.506930 30 C 10.880793 9.433907 8.845022 2.834874 4.828224 31 C 14.597867 13.098618 12.548914 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348742 14.523525 34 H 5.899899 4.285024 4.496691 4.121356 11.230646 35 H 7.507761 7.015462 6.624483 5.558417 11.031498 36 H 6.055545 4.902427 4.049971 2.562277 9.697840 37 H 10.039423 8.014990 8.054926 3.345665 7.735857 38 H 11.859080 9.958329 9.807030 4.102719 5.627155 39 H 13.963715 12.180899 11.888031 5.843205 3.487289 40 H 12.528790 11.279685 10.551750 4.847799 3.489255 41 H 10.106167 8.806834 8.110780 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117688 43 H 4.151314 2.776754 2.082976 5.066564 12.358644 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612193 1.516172 0.000000 15 C 4.731660 4.148052 2.692723 1.563602 0.000000 16 C 5.132440 5.062398 3.899585 2.590132 1.480741 17 C 5.867309 5.754820 4.988122 3.820769 2.452039 18 C 6.439251 5.894782 5.303421 4.366665 2.817584 19 C 5.903433 4.977906 4.498850 3.876074 2.431468 20 C 4.958849 3.928380 3.173279 2.670066 1.470810 21 C 5.506201 4.804830 2.594686 1.469092 1.578584 22 C 6.625657 6.179683 3.870166 2.618190 2.687879 23 C 8.501735 8.398489 6.064312 4.790499 4.901875 24 C 8.810603 8.385139 6.021590 4.834085 4.744962 25 C 10.213667 9.657645 7.296266 6.185330 5.978914 26 C 11.294005 10.883957 8.493406 7.339849 7.189659 27 C 12.587100 12.074270 9.690154 8.585294 8.363775 28 C 12.906621 12.178417 9.852162 8.844089 8.515877 29 C 11.981616 11.103529 8.848220 7.919875 7.528627 30 C 10.617396 9.800569 7.522723 6.552118 6.202373 31 C 14.303603 13.513951 11.208090 10.236551 9.872007 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053449 4.430280 34 H 5.197543 5.479508 4.174301 2.767262 2.220008 35 H 7.500998 6.944274 6.341647 5.369187 3.808623 36 H 5.981100 4.911001 2.752457 2.177437 2.208696 37 H 9.265877 9.315643 7.002901 5.730057 5.880671 38 H 11.218139 11.004260 8.612796 7.405090 7.358870 39 H 13.434722 13.015313 10.614160 9.482873 9.297317 40 H 12.413083 11.377940 9.217066 8.392190 7.929565 41 H 9.946229 8.985017 6.792052 5.917246 5.504195 42 H 4.147776 2.668034 1.085340 2.173876 2.900696 43 H 3.891904 3.181913 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346454 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738557 4.072445 3.649121 2.647985 22 C 3.121594 4.174630 4.698651 4.621207 3.882738 23 C 4.785882 5.661892 6.402818 6.682497 6.159556 24 C 4.870217 5.629391 6.069205 6.227925 5.781367 25 C 6.118874 6.704878 6.957911 7.136215 6.837813 26 C 7.170667 7.730449 8.093557 8.394598 8.130059 27 C 8.376588 8.835399 9.065502 9.361890 9.187237 28 C 8.673040 9.045971 9.053643 9.244705 9.142643 29 C 7.833431 8.193701 8.059718 8.123963 8.020976 30 C 6.530062 6.990683 6.953425 6.993827 6.790563 31 C 10.033624 10.335298 10.259556 10.452780 10.419151 32 H 5.683713 6.352584 7.050793 6.664120 5.818021 33 H 5.512077 6.108335 5.997751 4.906456 3.912791 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392222 4.390449 3.713419 2.720267 37 H 5.619680 6.445038 7.273494 7.654801 7.171865 38 H 7.207258 7.828876 8.374201 8.754114 8.438652 39 H 9.226000 9.678009 9.978968 10.341464 10.175428 40 H 8.335925 8.617566 8.306608 8.277476 8.240798 41 H 5.999297 6.448160 6.267738 6.160441 5.941959 42 H 4.300916 5.232548 5.251338 4.240193 2.941509 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345652 9.049408 9.481288 10.915272 33 H 5.014012 6.460810 8.788438 8.611783 9.788541 34 H 2.958761 3.085245 4.333426 4.716026 6.054155 35 H 4.906556 5.345616 6.812939 6.394518 7.102595 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149637 6.477906 6.206919 7.349203 43 H 3.054661 4.068437 6.032761 6.077620 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649177 12.782025 11.406998 33 H 11.075715 12.195964 12.177645 11.026449 9.778872 34 H 6.963850 8.241712 8.708405 8.008082 6.685962 35 H 8.175106 9.033803 8.953270 7.990101 7.009740 36 H 6.265377 7.323528 7.298474 6.198984 4.910451 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735905 9.743104 8.636424 7.371658 43 H 8.471512 9.675041 9.898392 8.962349 7.650806 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464584 4.165145 0.000000 34 H 10.099754 5.614550 6.077572 0.000000 35 H 10.073785 8.081552 6.991982 4.187408 0.000000 36 H 8.612404 6.909140 4.890147 3.967740 5.156858 37 H 6.630016 9.733927 9.761038 5.041217 7.628319 38 H 4.579614 11.774442 11.296492 6.840769 8.508333 39 H 2.672859 14.056274 13.178019 9.011570 9.923282 40 H 2.673562 13.262169 11.200355 8.629483 8.180803 41 H 4.594748 10.787902 8.888989 6.301317 6.373078 42 H 11.045028 5.197813 2.576430 4.786305 6.235074 43 H 11.252530 4.795468 3.548617 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629251 2.244675 0.000000 39 H 8.327355 4.695985 2.451711 0.000000 40 H 6.507728 6.336550 4.950243 4.296534 0.000000 41 H 4.091386 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480622 8.879432 10.712787 8.882895 43 H 3.189330 6.905935 8.536022 10.559288 9.376649 41 42 43 41 H 0.000000 42 H 6.533354 0.000000 43 H 6.995639 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965512411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000041 0.000031 -0.000021 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2387 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2409 1962. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 0.000000137 -0.000000399 2 9 0.000000699 0.000001986 -0.000000370 3 9 0.000001538 -0.000000225 0.000000502 4 8 -0.000000548 -0.000000144 -0.000000198 5 1 -0.000000540 -0.000000035 -0.000000145 6 7 0.000000656 -0.000000635 0.000000571 7 7 -0.000000227 -0.000000594 -0.000000056 8 7 0.000000296 -0.000000668 0.000000604 9 7 -0.000000230 -0.000000125 -0.000000086 10 7 -0.000000462 -0.000000172 0.000000075 11 6 0.000000342 0.000000082 0.000000047 12 6 0.000000916 -0.000000617 0.000000028 13 6 0.000000157 -0.000000813 0.000000504 14 6 -0.000000045 -0.000000409 0.000000138 15 6 0.000000605 0.000000168 0.000000271 16 6 0.000000191 0.000000842 -0.000000240 17 6 0.000000598 0.000001493 -0.000000258 18 6 0.000001552 0.000001364 0.000000134 19 6 0.000001211 0.000000545 0.000000352 20 6 0.000001023 0.000000403 0.000000318 21 6 0.000000140 -0.000000266 0.000000149 22 6 -0.000000363 -0.000000128 -0.000000140 23 6 -0.000001182 0.000000113 -0.000000526 24 6 -0.000000741 -0.000000054 -0.000000260 25 6 -0.000000656 -0.000000048 -0.000000206 26 6 -0.000001176 0.000000066 -0.000000395 27 6 -0.000001063 0.000000177 -0.000000365 28 6 -0.000000549 -0.000000135 -0.000000096 29 6 -0.000000108 -0.000000370 0.000000189 30 6 -0.000000104 -0.000000224 0.000000077 31 6 -0.000000375 -0.000000338 -0.000000436 32 1 -0.000000021 0.000000043 0.000000052 33 1 0.000001224 -0.000000885 0.000000798 34 1 -0.000000175 0.000000888 -0.000000369 35 1 0.000001640 0.000001555 0.000000065 36 1 0.000000399 -0.000000608 0.000000332 37 1 -0.000001628 0.000000311 -0.000000687 38 1 -0.000001586 0.000000235 -0.000000672 39 1 -0.000001469 0.000000172 -0.000000618 40 1 0.000000396 -0.000000492 0.000000274 41 1 0.000000288 -0.000000388 0.000000206 42 1 0.000000615 -0.000000973 0.000000539 43 1 -0.000000180 -0.000001234 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000064 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 40 DE= 1.00D-11 DEPred=-2.80D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00030 0.00230 0.00370 0.00611 0.01032 Eigenvalues --- 0.01275 0.01508 0.01552 0.01632 0.01812 Eigenvalues --- 0.01880 0.01905 0.01967 0.02076 0.02106 Eigenvalues --- 0.02121 0.02170 0.02180 0.02210 0.02215 Eigenvalues --- 0.02233 0.02242 0.02253 0.02302 0.02416 Eigenvalues --- 0.02482 0.02500 0.02545 0.02606 0.02622 Eigenvalues --- 0.02978 0.03647 0.04080 0.05294 0.05679 Eigenvalues --- 0.05780 0.05878 0.06405 0.06637 0.07461 Eigenvalues --- 0.08403 0.08733 0.09255 0.10391 0.12431 Eigenvalues --- 0.13066 0.14815 0.15794 0.15882 0.15966 Eigenvalues --- 0.15995 0.16000 0.16007 0.16018 0.16169 Eigenvalues --- 0.16612 0.17728 0.19769 0.20316 0.21117 Eigenvalues --- 0.22035 0.22487 0.22829 0.22955 0.23976 Eigenvalues --- 0.24055 0.24303 0.24401 0.24512 0.25005 Eigenvalues --- 0.25264 0.25801 0.25963 0.27251 0.28539 Eigenvalues --- 0.29430 0.30156 0.31058 0.32108 0.32616 Eigenvalues --- 0.33250 0.34173 0.34419 0.35014 0.35161 Eigenvalues --- 0.35328 0.35338 0.35427 0.35436 0.35474 Eigenvalues --- 0.35570 0.35658 0.35775 0.35867 0.36000 Eigenvalues --- 0.36032 0.36416 0.36968 0.40493 0.42257 Eigenvalues --- 0.42768 0.43743 0.44907 0.46077 0.46572 Eigenvalues --- 0.46885 0.48105 0.48523 0.49578 0.50100 Eigenvalues --- 0.50976 0.51872 0.52383 0.52712 0.53759 Eigenvalues --- 0.55862 0.56545 0.57561 0.58909 0.60989 Eigenvalues --- 0.65168 0.67494 1.32630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.41125428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52116 0.47884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 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1.79663 0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A6 2.09485 0.00000 -0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 -0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 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0.00000 2.12078 A59 2.08838 -0.00000 -0.00000 0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 0.00000 2.10110 A63 2.07316 0.00000 -0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 -0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 -0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 -0.00000 0.00000 2.09314 A68 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 -0.00000 0.00000 2.09593 A70 2.09090 0.00000 -0.00000 0.00000 -0.00000 2.09090 A71 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 0.00000 2.10867 A74 2.07562 -0.00000 -0.00000 0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 A77 3.14195 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0.00000 3.05489 D55 -2.49651 0.00000 0.00000 0.00000 0.00001 -2.49650 D56 0.50365 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 0.00000 0.00000 0.00000 0.00001 1.21946 D58 -2.06358 0.00000 0.00000 0.00000 0.00001 -2.06358 D59 -0.20725 -0.00000 -0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 -0.00000 0.00000 0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 -0.00000 -0.00000 2.67858 D73 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0.00154 D91 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D93 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.896197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709341 5.285938 7.306054 2 9 0 -1.132023 7.888723 3.767505 3 9 0 3.824096 9.716033 3.925528 4 8 0 3.137214 5.681922 4.877147 5 1 0 3.382489 5.430045 3.960835 6 7 0 5.340647 7.387228 0.975000 7 7 0 4.515226 5.989808 2.530339 8 7 0 5.004577 7.109620 3.115731 9 7 0 2.011228 7.549462 8.469799 10 7 0 -0.426722 9.364333 15.448274 11 6 0 4.736998 6.207077 1.248182 12 6 0 5.486753 7.928412 2.170741 13 6 0 4.929780 7.268121 4.558644 14 6 0 3.523757 6.994323 5.055543 15 6 0 2.376761 8.047386 4.913036 16 6 0 1.038654 7.524805 4.553906 17 6 0 0.082873 8.355033 4.103142 18 6 0 0.275906 9.786729 4.206018 19 6 0 1.551892 10.216159 4.186367 20 6 0 2.586338 9.399770 4.374132 21 6 0 3.027477 7.622835 6.287173 22 6 0 2.277760 6.933953 7.357449 23 6 0 1.070697 5.488966 8.885071 24 6 0 1.324047 6.746134 9.352991 25 6 0 0.940342 7.292943 10.667593 26 6 0 0.255262 6.518294 11.610217 27 6 0 -0.098514 7.045826 12.839103 28 6 0 0.231091 8.369215 13.147881 29 6 0 0.915539 9.152960 12.215285 30 6 0 1.264301 8.615005 10.988375 31 6 0 -0.132995 8.920114 14.420717 32 1 0 4.453415 5.489535 0.491679 33 1 0 5.923028 8.890445 2.394960 34 1 0 0.834134 6.469417 4.670650 35 1 0 -0.580791 10.405270 4.467092 36 1 0 3.631547 8.428675 6.690244 37 1 0 0.555350 4.676029 9.373833 38 1 0 -0.007128 5.490424 11.388515 39 1 0 -0.629032 6.437835 13.562574 40 1 0 1.170761 10.178718 12.454994 41 1 0 1.794311 9.215648 10.260204 42 1 0 5.267047 8.269191 4.807785 43 1 0 5.591565 6.537637 5.030691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231555 0.000000 3 F 5.960360 5.284615 0.000000 4 O 2.845209 4.932308 4.201362 0.000000 5 H 3.743085 5.144248 4.308823 0.981443 0.000000 6 N 7.595002 7.067181 4.053255 4.794783 4.071874 7 N 5.583537 6.085054 4.038436 2.738836 1.908598 8 N 5.634111 6.220103 2.973667 2.937338 2.483212 9 N 2.563002 5.666277 5.350787 4.202701 5.167499 10 N 9.353705 11.794712 12.286855 11.747787 12.725956 11 C 6.834693 6.604569 4.507144 4.000561 3.130009 12 C 6.900939 6.808776 3.006542 4.229856 3.724808 13 C 4.674242 6.144632 2.759647 2.414697 2.475885 14 C 3.357899 4.912767 2.962237 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961191 16 C 3.610632 2.337243 3.599310 2.811522 3.198955 17 C 4.724763 1.343901 3.985050 4.132022 4.411720 18 C 5.649963 2.403536 3.559962 5.048459 5.356460 19 C 5.836464 3.577122 2.341170 4.852806 5.129214 20 C 5.127271 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254758 2.401532 3.216552 22 C 1.744046 5.042411 4.680727 2.908288 3.875455 23 C 1.715336 6.066324 7.074346 4.513444 5.440216 24 C 2.543732 6.207692 6.672923 4.945028 5.919850 25 C 3.989908 7.229167 7.722878 6.399289 7.376657 26 C 4.707320 8.081507 9.056299 7.371525 8.335279 27 C 6.081132 9.169106 10.097955 8.701891 9.672217 28 C 6.768956 9.491070 9.988764 9.169086 10.147505 29 C 6.299565 8.783837 8.803228 8.416187 9.385195 30 C 4.983998 7.642697 7.592669 7.032630 8.001063 31 C 8.198772 10.749546 11.244601 10.595276 11.573605 32 H 7.348953 6.905379 5.481848 4.582764 3.631179 33 H 7.407191 7.256795 2.725756 4.921039 4.569537 34 H 3.018604 2.587638 4.476114 2.442738 2.842226 35 H 6.285855 2.669511 4.491255 6.025092 6.380968 36 H 3.735090 5.614762 3.055818 3.328113 4.062448 37 H 2.445280 6.678289 8.109894 5.281858 6.153195 38 H 4.433347 8.068273 9.393095 7.233358 8.164777 39 H 6.777824 9.914709 11.110787 9.496981 10.454728 40 H 7.123268 9.274663 8.944610 9.028393 9.979598 41 H 4.916996 7.244261 6.670722 6.577835 7.518987 42 H 5.272421 6.494232 2.225722 3.351859 3.511358 43 H 4.670727 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705004 14.236689 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605612 13 C 3.609086 2.433097 1.453518 4.888173 12.315447 14 C 4.484005 2.892874 2.443153 3.775323 11.368028 15 C 4.972782 3.805773 3.318905 3.610001 10.981124 16 C 5.597736 4.305531 4.239018 4.034938 11.145332 17 C 6.194039 5.264386 5.171964 4.840990 11.401332 18 C 6.469056 5.932651 5.542199 5.118255 11.272108 19 C 5.715802 5.420869 4.766328 5.066562 11.466083 20 C 4.815667 4.329899 3.560371 4.530881 11.476776 21 C 5.798746 4.358208 3.772315 2.408734 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168488 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820492 10.043444 9.749972 3.742853 4.826564 27 C 13.055955 11.343386 10.981328 4.878061 3.505847 28 C 13.238237 11.693913 11.181091 5.072015 2.591290 29 C 12.208333 10.805622 10.183190 4.219053 3.506930 30 C 10.880796 9.433904 8.845020 2.834873 4.828224 31 C 14.597870 13.098616 12.548914 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523528 34 H 5.899904 4.285020 4.496691 4.121357 11.230649 35 H 7.507778 7.015463 6.624487 5.558405 11.031484 36 H 6.055547 4.902426 4.049971 2.562277 9.697839 37 H 10.039426 8.014990 8.054926 3.345665 7.735857 38 H 11.859084 9.958332 9.807036 4.102719 5.627154 39 H 13.963719 12.180901 11.888035 5.843205 3.487289 40 H 12.528792 11.279681 10.551746 4.847799 3.489255 41 H 10.106169 8.806830 8.110775 2.455358 5.645454 42 H 3.933640 3.308714 2.067981 4.952647 12.117686 43 H 4.151312 2.776758 2.082976 5.066564 12.358641 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731661 4.148058 2.692723 1.563602 0.000000 16 C 5.132443 5.062406 3.899586 2.590132 1.480741 17 C 5.867316 5.754833 4.988123 3.820770 2.452039 18 C 6.439258 5.894796 5.303421 4.366664 2.817584 19 C 5.903437 4.977918 4.498850 3.876073 2.431467 20 C 4.958850 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064312 4.790499 4.901875 24 C 8.810604 8.385142 6.021590 4.834085 4.744962 25 C 10.213668 9.657648 7.296265 6.185330 5.978914 26 C 11.294006 10.883962 8.493411 7.339850 7.189653 27 C 12.587102 12.074274 9.690158 8.585295 8.363770 28 C 12.906622 12.178419 9.852161 8.844089 8.515877 29 C 11.981616 11.103530 8.848214 7.919875 7.528632 30 C 10.617396 9.800570 7.522717 6.552117 6.202379 31 C 14.303604 13.513954 11.208089 10.236551 9.872007 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430289 34 H 5.197543 5.479514 4.174301 2.767262 2.220008 35 H 7.501006 6.944289 6.341647 5.369185 3.808622 36 H 5.981101 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002901 5.730057 5.880672 38 H 11.218141 11.004266 8.612805 7.405092 7.358860 39 H 13.434723 13.015318 10.614166 9.482874 9.297309 40 H 12.413083 11.377940 9.217057 8.392189 7.929574 41 H 9.946229 8.985016 6.792041 5.917243 5.504207 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121593 4.174627 4.698645 4.621203 3.882738 23 C 4.785881 5.661888 6.402812 6.682493 6.159556 24 C 4.870215 5.629385 6.069196 6.227920 5.781367 25 C 6.118872 6.704871 6.957901 7.136208 6.837812 26 C 7.170654 7.730426 8.093531 8.394581 8.130052 27 C 8.376578 8.835380 9.065478 9.361874 9.187231 28 C 8.673038 9.045965 9.053633 9.244699 9.142643 29 C 7.833439 8.193710 8.059724 8.123968 8.020983 30 C 6.530072 6.990693 6.953433 6.993834 6.790571 31 C 10.033624 10.335292 10.259546 10.452774 10.419151 32 H 5.683714 6.352589 7.050800 6.664123 5.818020 33 H 5.512089 6.108352 5.997769 4.906474 3.912803 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390446 3.713416 2.720269 37 H 5.619680 6.445036 7.273490 7.654798 7.171866 38 H 7.207236 7.828841 8.374163 8.754088 8.438639 39 H 9.225984 9.677981 9.978935 10.341442 10.175418 40 H 8.335940 8.617584 8.306625 8.277491 8.240810 41 H 5.999317 6.448185 6.267763 6.160462 5.941974 42 H 4.300915 5.232548 5.251337 4.240191 2.941507 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014017 6.460815 8.788442 8.611787 9.788545 34 H 2.958762 3.085246 4.333427 4.716027 6.054156 35 H 4.906550 5.345608 6.812929 6.394505 7.102580 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629098 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477906 6.206919 7.349203 43 H 3.054660 4.068436 6.032761 6.077620 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649177 12.782026 11.406999 33 H 11.075722 12.195970 12.177649 11.026451 9.778874 34 H 6.963840 8.241705 8.708407 8.008093 6.685974 35 H 8.175072 9.033771 8.953255 7.990105 7.009747 36 H 6.265379 7.323530 7.298473 6.198981 4.910448 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628829 9.735909 9.743103 8.636418 7.371652 43 H 8.471520 9.675048 9.898391 8.962339 7.650795 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099755 5.614549 6.077580 0.000000 35 H 10.073770 8.081559 6.992002 4.187408 0.000000 36 H 8.612403 6.909140 4.890151 3.967741 5.156852 37 H 6.630016 9.733928 9.761042 5.041220 7.628311 38 H 4.579614 11.774442 11.296500 6.840751 8.508285 39 H 2.672858 14.056274 13.178026 9.011558 9.923239 40 H 2.673562 13.262170 11.200355 8.629499 8.180821 41 H 4.594748 10.787903 8.888989 6.301337 6.373104 42 H 11.045026 5.197813 2.576430 4.786305 6.235072 43 H 11.252527 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629255 2.244675 0.000000 39 H 8.327358 4.695985 2.451711 0.000000 40 H 6.507723 6.336551 4.950243 4.296534 0.000000 41 H 4.091379 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480622 8.879441 10.712793 8.882885 43 H 3.189328 6.905935 8.536038 10.559300 9.376633 41 42 43 41 H 0.000000 42 H 6.533342 0.000000 43 H 6.995620 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964640835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000022 -0.000017 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1679 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2259 209. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001067 0.000000147 -0.000000484 2 9 0.000000477 0.000001928 -0.000000456 3 9 0.000001273 -0.000000265 0.000000605 4 8 -0.000000593 -0.000000088 -0.000000116 5 1 -0.000000525 -0.000000091 -0.000000232 6 7 0.000000770 -0.000000385 0.000000390 7 7 -0.000000045 -0.000000255 0.000000154 8 7 0.000000353 -0.000000559 0.000000197 9 7 -0.000000264 -0.000000210 -0.000000012 10 7 -0.000000382 -0.000000299 -0.000000211 11 6 0.000000135 -0.000000302 0.000000106 12 6 0.000000779 -0.000000762 0.000000740 13 6 0.000000186 -0.000000870 0.000000298 14 6 0.000000076 -0.000000193 0.000000044 15 6 0.000000376 0.000000217 -0.000000019 16 6 0.000000326 0.000000898 -0.000000131 17 6 0.000000869 0.000001364 -0.000000063 18 6 0.000001235 0.000001170 0.000000022 19 6 0.000001711 0.000000776 0.000000334 20 6 0.000001230 0.000000183 0.000000391 21 6 0.000000075 -0.000000316 0.000000164 22 6 -0.000000355 -0.000000147 -0.000000034 23 6 -0.000001211 0.000000189 -0.000000473 24 6 -0.000000676 0.000000004 -0.000000274 25 6 -0.000000654 -0.000000069 -0.000000245 26 6 -0.000001127 0.000000072 -0.000000420 27 6 -0.000001044 0.000000058 -0.000000404 28 6 -0.000000545 -0.000000157 -0.000000125 29 6 -0.000000087 -0.000000321 0.000000084 30 6 -0.000000130 -0.000000248 0.000000022 31 6 -0.000000498 -0.000000133 0.000000014 32 1 -0.000000025 0.000000018 -0.000000044 33 1 0.000001192 -0.000000969 0.000000705 34 1 -0.000000178 0.000000983 -0.000000368 35 1 0.000001562 0.000001644 0.000000086 36 1 0.000000412 -0.000000597 0.000000333 37 1 -0.000001636 0.000000304 -0.000000704 38 1 -0.000001537 0.000000222 -0.000000639 39 1 -0.000001427 0.000000145 -0.000000573 40 1 0.000000350 -0.000000445 0.000000267 41 1 0.000000228 -0.000000374 0.000000204 42 1 0.000000586 -0.000001062 0.000000543 43 1 -0.000000195 -0.000001205 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000645 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 0.000000035 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 41 DE= -1.36D-12 DEPred=-1.90D-11 R= 7.19D-02 Trust test= 7.19D-02 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00043 0.00254 0.00279 0.00477 0.01002 Eigenvalues --- 0.01261 0.01485 0.01556 0.01578 0.01811 Eigenvalues --- 0.01876 0.01908 0.01966 0.02072 0.02104 Eigenvalues --- 0.02121 0.02170 0.02179 0.02210 0.02213 Eigenvalues --- 0.02233 0.02241 0.02249 0.02282 0.02408 Eigenvalues --- 0.02470 0.02490 0.02543 0.02601 0.02614 Eigenvalues --- 0.02868 0.03674 0.04355 0.05294 0.05676 Eigenvalues --- 0.05765 0.05879 0.06430 0.06623 0.07476 Eigenvalues --- 0.08480 0.08587 0.09224 0.10281 0.12464 Eigenvalues --- 0.12983 0.14903 0.15727 0.15867 0.15988 Eigenvalues --- 0.15998 0.16002 0.16011 0.16020 0.16163 Eigenvalues --- 0.16538 0.17718 0.19787 0.20253 0.21071 Eigenvalues --- 0.22015 0.22383 0.22831 0.22938 0.23976 Eigenvalues --- 0.24029 0.24248 0.24401 0.24512 0.25001 Eigenvalues --- 0.25287 0.25753 0.25958 0.27211 0.28360 Eigenvalues --- 0.29431 0.30069 0.30674 0.31989 0.32630 Eigenvalues --- 0.33246 0.34201 0.34416 0.35014 0.35149 Eigenvalues --- 0.35305 0.35341 0.35416 0.35443 0.35475 Eigenvalues --- 0.35543 0.35646 0.35773 0.35838 0.35949 Eigenvalues --- 0.36019 0.36289 0.36963 0.40585 0.42286 Eigenvalues --- 0.42767 0.44025 0.44199 0.46077 0.46479 Eigenvalues --- 0.46906 0.48126 0.48454 0.49255 0.50060 Eigenvalues --- 0.50959 0.51498 0.52293 0.52879 0.53360 Eigenvalues --- 0.55419 0.56284 0.57057 0.58868 0.60766 Eigenvalues --- 0.65058 0.67482 1.34668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.11167863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59495 0.40505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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1.79663 -0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 0.00000 -0.00000 1.99848 A10 2.15889 0.00000 -0.00000 0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 0.00000 2.12582 A12 1.92654 0.00000 -0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 0.00000 1.88858 A17 1.90152 0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 -0.00000 0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 0.00000 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-0.92812 D37 2.84913 0.00000 0.00000 -0.00000 0.00000 2.84913 D38 1.54097 -0.00000 0.00000 -0.00000 0.00000 1.54097 D39 -0.04135 0.00000 -0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 -0.00000 0.00000 0.00000 -2.56471 D41 2.45216 0.00000 -0.00000 0.00000 0.00000 2.45216 D42 -0.07120 -0.00000 -0.00000 0.00000 0.00000 -0.07120 D43 0.09875 0.00000 0.00000 -0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 -0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 -0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 0.00000 -2.86459 D48 0.29111 0.00000 0.00000 -0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 -0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00000 0.00000 -0.82278 D53 0.05474 0.00000 -0.00000 0.00000 -0.00000 0.05474 D54 3.05489 0.00000 -0.00000 0.00000 -0.00000 3.05489 D55 -2.49650 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0.00000 0.00058 D92 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D100 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.310404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709340 5.285937 7.306054 2 9 0 -1.132022 7.888729 3.767506 3 9 0 3.824101 9.716032 3.925532 4 8 0 3.137212 5.681922 4.877147 5 1 0 3.382486 5.430045 3.960834 6 7 0 5.340645 7.387228 0.974999 7 7 0 4.515224 5.989807 2.530337 8 7 0 5.004577 7.109618 3.115730 9 7 0 2.011229 7.549461 8.469799 10 7 0 -0.426726 9.364333 15.448272 11 6 0 4.736995 6.207077 1.248181 12 6 0 5.486752 7.928410 2.170741 13 6 0 4.929780 7.268117 4.558644 14 6 0 3.523757 6.994321 5.055543 15 6 0 2.376763 8.047387 4.913037 16 6 0 1.038655 7.524808 4.553908 17 6 0 0.082875 8.355037 4.103143 18 6 0 0.275911 9.786733 4.206018 19 6 0 1.551897 10.216161 4.186368 20 6 0 2.586342 9.399771 4.374134 21 6 0 3.027478 7.622833 6.287173 22 6 0 2.277761 6.933952 7.357449 23 6 0 1.070697 5.488965 8.885071 24 6 0 1.324047 6.746134 9.352991 25 6 0 0.940342 7.292942 10.667593 26 6 0 0.255273 6.518290 11.610221 27 6 0 -0.098505 7.045822 12.839107 28 6 0 0.231089 8.369215 13.147880 29 6 0 0.915527 9.152964 12.215280 30 6 0 1.264290 8.615008 10.988370 31 6 0 -0.132999 8.920115 14.420715 32 1 0 4.453410 5.489536 0.491678 33 1 0 5.923028 8.890443 2.394961 34 1 0 0.834132 6.469421 4.670652 35 1 0 -0.580786 10.405276 4.467092 36 1 0 3.631550 8.428673 6.690245 37 1 0 0.555348 4.676029 9.373832 38 1 0 -0.007108 5.490416 11.388524 39 1 0 -0.629014 6.437828 13.562582 40 1 0 1.170741 10.178725 12.454985 41 1 0 1.794292 9.215654 10.260196 42 1 0 5.267050 8.269187 4.807786 43 1 0 5.591564 6.537632 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231557 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144248 4.308823 0.981443 0.000000 6 N 7.595002 7.067178 4.053255 4.794783 4.071874 7 N 5.583537 6.085054 4.038437 2.738836 1.908599 8 N 5.634111 6.220102 2.973667 2.937338 2.483212 9 N 2.563002 5.666276 5.350785 4.202701 5.167498 10 N 9.353705 11.794708 12.286853 11.747787 12.725956 11 C 6.834692 6.604567 4.507144 4.000561 3.130010 12 C 6.900938 6.808774 3.006541 4.229856 3.724808 13 C 4.674241 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961191 16 C 3.610633 2.337243 3.599310 2.811522 3.198955 17 C 4.724765 1.343901 3.985050 4.132022 4.411719 18 C 5.649965 2.403536 3.559962 5.048459 5.356460 19 C 5.836466 3.577123 2.341170 4.852806 5.129213 20 C 5.127272 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066326 7.074345 4.513443 5.440216 24 C 2.543732 6.207692 6.672922 4.945028 5.919850 25 C 3.989908 7.229167 7.722877 6.399289 7.376657 26 C 4.707320 8.081514 9.056299 7.371525 8.335279 27 C 6.081132 9.169111 10.097954 8.701891 9.672216 28 C 6.768956 9.491068 9.988762 9.169086 10.147505 29 C 6.299566 8.783827 8.803225 8.416188 9.385195 30 C 4.983998 7.642688 7.592666 7.032630 8.001063 31 C 8.198772 10.749543 11.244599 10.595276 11.573605 32 H 7.348952 6.905377 5.481848 4.582764 3.631179 33 H 7.407190 7.256792 2.725754 4.921039 4.569537 34 H 3.018604 2.587638 4.476115 2.442738 2.842226 35 H 6.285858 2.669511 4.491255 6.025092 6.380967 36 H 3.735090 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678290 8.109893 5.281858 6.153195 38 H 4.433347 8.068287 9.393096 7.233357 8.164776 39 H 6.777824 9.914719 11.110787 9.496981 10.454728 40 H 7.123268 9.274647 8.944606 9.028393 9.979598 41 H 4.916996 7.244244 6.670718 6.577836 7.518987 42 H 5.272420 6.494232 2.225721 3.351859 3.511358 43 H 4.670726 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149768 0.000000 10 N 15.705003 14.236689 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605612 13 C 3.609086 2.433097 1.453518 4.888173 12.315449 14 C 4.484005 2.892874 2.443153 3.775323 11.368028 15 C 4.972781 3.805773 3.318905 3.610000 10.981123 16 C 5.597734 4.305531 4.239018 4.034937 11.145329 17 C 6.194036 5.264385 5.171963 4.840990 11.401329 18 C 6.469053 5.932650 5.542198 5.118256 11.272106 19 C 5.715799 5.420868 4.766327 5.066562 11.466082 20 C 4.815665 4.329899 3.560371 4.530880 11.476775 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403579 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569957 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578009 2.458231 5.386504 26 C 11.820491 10.043444 9.749971 3.742852 4.826564 27 C 13.055955 11.343385 10.981328 4.878061 3.505847 28 C 13.238236 11.693914 11.181091 5.072015 2.591289 29 C 12.208333 10.805623 10.183191 4.219053 3.506930 30 C 10.880795 9.433905 8.845021 2.834873 4.828224 31 C 14.597869 13.098617 12.548915 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523528 34 H 5.899904 4.285022 4.496692 4.121355 11.230644 35 H 7.507773 7.015462 6.624486 5.558407 11.031483 36 H 6.055547 4.902426 4.049971 2.562277 9.697840 37 H 10.039425 8.014989 8.054926 3.345665 7.735857 38 H 11.859083 9.958331 9.807034 4.102719 5.627154 39 H 13.963718 12.180900 11.888034 5.843205 3.487288 40 H 12.528792 11.279682 10.551748 4.847799 3.489255 41 H 10.106169 8.806832 8.110777 2.455358 5.645454 42 H 3.933640 3.308714 2.067981 4.952647 12.117688 43 H 4.151313 2.776757 2.082976 5.066565 12.358644 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731660 4.148057 2.692723 1.563602 0.000000 16 C 5.132442 5.062405 3.899586 2.590132 1.480741 17 C 5.867314 5.754831 4.988123 3.820769 2.452039 18 C 6.439256 5.894793 5.303421 4.366665 2.817584 19 C 5.903435 4.977915 4.498850 3.876073 2.431467 20 C 4.958849 3.928386 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064312 4.790499 4.901875 24 C 8.810604 8.385142 6.021590 4.834085 4.744962 25 C 10.213667 9.657647 7.296266 6.185330 5.978913 26 C 11.294006 10.883960 8.493409 7.339850 7.189654 27 C 12.587101 12.074273 9.690157 8.585295 8.363771 28 C 12.906622 12.178419 9.852162 8.844089 8.515875 29 C 11.981616 11.103530 8.848217 7.919875 7.528629 30 C 10.617396 9.800570 7.522720 6.552118 6.202375 31 C 14.303604 13.513953 11.208090 10.236551 9.872006 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430287 34 H 5.197544 5.479514 4.174302 2.767262 2.220008 35 H 7.501003 6.944286 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002901 5.730057 5.880672 38 H 11.218140 11.004264 8.612801 7.405091 7.358863 39 H 13.434723 13.015317 10.614164 9.482874 9.297311 40 H 12.413082 11.377941 9.217061 8.392190 7.929569 41 H 9.946229 8.985017 6.792046 5.917244 5.504201 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121593 4.174628 4.698647 4.621204 3.882738 23 C 4.785881 5.661889 6.402814 6.682495 6.159556 24 C 4.870214 5.629386 6.069198 6.227921 5.781366 25 C 6.118870 6.704871 6.957902 7.136209 6.837812 26 C 7.170657 7.730432 8.093538 8.394586 8.130054 27 C 8.376579 8.835384 9.065484 9.361878 9.187233 28 C 8.673036 9.045963 9.053633 9.244698 9.142641 29 C 7.833433 8.193702 8.059717 8.123963 8.020979 30 C 6.530065 6.990685 6.953426 6.993829 6.790567 31 C 10.033621 10.335289 10.259545 10.452773 10.419150 32 H 5.683714 6.352587 7.050797 6.664121 5.818020 33 H 5.512087 6.108349 5.997766 4.906470 3.912801 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619680 6.445037 7.273492 7.654800 7.171866 38 H 7.207243 7.828852 8.374176 8.754097 8.438644 39 H 9.225988 9.677988 9.978945 10.341449 10.175421 40 H 8.335931 8.617572 8.306613 8.277482 8.240804 41 H 5.999307 6.448171 6.267749 6.160451 5.941967 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345652 9.049409 9.481288 10.915273 33 H 5.014016 6.460814 8.788441 8.611786 9.788545 34 H 2.958761 3.085245 4.333426 4.716025 6.054153 35 H 4.906552 5.345610 6.812932 6.394507 7.102581 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349203 43 H 3.054661 4.068436 6.032760 6.077620 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649177 12.782025 11.406999 33 H 11.075720 12.195969 12.177648 11.026452 9.778874 34 H 6.963842 8.241706 8.708403 8.008086 6.685966 35 H 8.175081 9.033779 8.953255 7.990097 7.009739 36 H 6.265379 7.323529 7.298474 6.198983 4.910450 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628828 9.735908 9.743104 8.636421 7.371655 43 H 8.471518 9.675046 9.898393 8.962345 7.650801 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099752 5.614550 6.077579 0.000000 35 H 10.073770 8.081556 6.991998 4.187408 0.000000 36 H 8.612404 6.909140 4.890150 3.967741 5.156854 37 H 6.630016 9.733928 9.761041 5.041219 7.628314 38 H 4.579614 11.774442 11.296498 6.840756 8.508301 39 H 2.672858 14.056274 13.178024 9.011560 9.923251 40 H 2.673562 13.262169 11.200356 8.629489 8.180807 41 H 4.594748 10.787902 8.888990 6.301326 6.373088 42 H 11.045028 5.197813 2.576430 4.786305 6.235073 43 H 11.252530 4.795469 3.548613 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629254 2.244675 0.000000 39 H 8.327357 4.695985 2.451711 0.000000 40 H 6.507725 6.336551 4.950243 4.296533 0.000000 41 H 4.091382 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879438 10.712791 8.882890 43 H 3.189329 6.905934 8.536032 10.559297 9.376641 41 42 43 41 H 0.000000 42 H 6.533347 0.000000 43 H 6.995629 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965366244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000006 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2782 1404. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 0.000000147 -0.000000442 2 9 0.000000540 0.000001953 -0.000000424 3 9 0.000001337 -0.000000255 0.000000586 4 8 -0.000000567 -0.000000090 -0.000000150 5 1 -0.000000529 -0.000000072 -0.000000194 6 7 0.000000779 -0.000000421 0.000000396 7 7 -0.000000088 -0.000000280 0.000000099 8 7 0.000000334 -0.000000626 0.000000251 9 7 -0.000000238 -0.000000205 -0.000000022 10 7 -0.000000386 -0.000000275 -0.000000167 11 6 0.000000165 -0.000000276 0.000000152 12 6 0.000000795 -0.000000709 0.000000624 13 6 0.000000178 -0.000000855 0.000000309 14 6 0.000000015 -0.000000235 0.000000081 15 6 0.000000440 0.000000206 0.000000063 16 6 0.000000319 0.000000885 -0.000000167 17 6 0.000000795 0.000001364 -0.000000157 18 6 0.000001298 0.000001244 0.000000096 19 6 0.000001584 0.000000730 0.000000336 20 6 0.000001187 0.000000197 0.000000357 21 6 0.000000103 -0.000000304 0.000000155 22 6 -0.000000360 -0.000000110 -0.000000092 23 6 -0.000001211 0.000000168 -0.000000468 24 6 -0.000000721 -0.000000014 -0.000000253 25 6 -0.000000662 -0.000000074 -0.000000224 26 6 -0.000001142 0.000000089 -0.000000468 27 6 -0.000001107 -0.000000054 -0.000000455 28 6 -0.000000511 -0.000000178 -0.000000206 29 6 0.000000013 -0.000000271 0.000000006 30 6 -0.000000102 -0.000000279 0.000000027 31 6 -0.000000546 -0.000000092 0.000000144 32 1 -0.000000024 0.000000019 -0.000000031 33 1 0.000001210 -0.000000942 0.000000725 34 1 -0.000000175 0.000000965 -0.000000372 35 1 0.000001583 0.000001616 0.000000076 36 1 0.000000406 -0.000000615 0.000000335 37 1 -0.000001630 0.000000310 -0.000000697 38 1 -0.000001574 0.000000248 -0.000000647 39 1 -0.000001470 0.000000159 -0.000000568 40 1 0.000000382 -0.000000446 0.000000299 41 1 0.000000257 -0.000000385 0.000000228 42 1 0.000000596 -0.000001039 0.000000547 43 1 -0.000000207 -0.000001200 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000030 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 42 DE= 2.73D-12 DEPred=-5.31D-12 R=-5.14D-01 Trust test=-5.14D-01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00036 0.00160 0.00372 0.00593 0.01013 Eigenvalues --- 0.01272 0.01499 0.01550 0.01610 0.01812 Eigenvalues --- 0.01877 0.01908 0.01964 0.02078 0.02107 Eigenvalues --- 0.02121 0.02170 0.02180 0.02210 0.02216 Eigenvalues --- 0.02233 0.02242 0.02263 0.02286 0.02416 Eigenvalues --- 0.02479 0.02490 0.02541 0.02606 0.02619 Eigenvalues --- 0.02926 0.03629 0.04236 0.05275 0.05683 Eigenvalues --- 0.05767 0.05880 0.06454 0.06652 0.07451 Eigenvalues --- 0.08179 0.08678 0.09237 0.10324 0.12217 Eigenvalues --- 0.13068 0.14944 0.15777 0.15876 0.15976 Eigenvalues --- 0.15998 0.16001 0.16007 0.16027 0.16172 Eigenvalues --- 0.16599 0.17722 0.19817 0.20472 0.21076 Eigenvalues --- 0.22029 0.22482 0.22840 0.22957 0.23978 Eigenvalues --- 0.23991 0.24310 0.24362 0.24524 0.25003 Eigenvalues --- 0.25279 0.25722 0.25977 0.27224 0.28496 Eigenvalues --- 0.29128 0.30102 0.30825 0.32033 0.32643 Eigenvalues --- 0.33255 0.34105 0.34372 0.35012 0.35159 Eigenvalues --- 0.35288 0.35339 0.35418 0.35444 0.35475 Eigenvalues --- 0.35588 0.35670 0.35763 0.35863 0.35980 Eigenvalues --- 0.36066 0.36386 0.36967 0.40759 0.42297 Eigenvalues --- 0.42767 0.43608 0.44674 0.46061 0.46429 Eigenvalues --- 0.46903 0.48107 0.48450 0.49416 0.50107 Eigenvalues --- 0.51033 0.51480 0.52363 0.52794 0.53631 Eigenvalues --- 0.55626 0.56412 0.57435 0.58853 0.60922 Eigenvalues --- 0.65121 0.67556 1.31424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.89562892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53591 0.46409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 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0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 -0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R39 2.61412 0.00000 -0.00000 0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 -0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 -0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 -0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.871157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709338 5.285939 7.306053 2 9 0 -1.132023 7.888724 3.767503 3 9 0 3.824098 9.716033 3.925530 4 8 0 3.137213 5.681922 4.877147 5 1 0 3.382487 5.430045 3.960835 6 7 0 5.340648 7.387228 0.975001 7 7 0 4.515226 5.989808 2.530339 8 7 0 5.004577 7.109619 3.115732 9 7 0 2.011227 7.549462 8.469799 10 7 0 -0.426720 9.364332 15.448275 11 6 0 4.736998 6.207077 1.248182 12 6 0 5.486754 7.928411 2.170743 13 6 0 4.929780 7.268119 4.558645 14 6 0 3.523756 6.994323 5.055543 15 6 0 2.376761 8.047386 4.913036 16 6 0 1.038654 7.524806 4.553906 17 6 0 0.082874 8.355034 4.103141 18 6 0 0.275907 9.786730 4.206015 19 6 0 1.551894 10.216159 4.186366 20 6 0 2.586339 9.399771 4.374132 21 6 0 3.027476 7.622835 6.287173 22 6 0 2.277759 6.933953 7.357449 23 6 0 1.070695 5.488966 8.885070 24 6 0 1.324046 6.746135 9.352991 25 6 0 0.940341 7.292943 10.667593 26 6 0 0.255267 6.518293 11.610219 27 6 0 -0.098509 7.045824 12.839105 28 6 0 0.231092 8.369214 13.147882 29 6 0 0.915535 9.152961 12.215283 30 6 0 1.264297 8.615006 10.988373 31 6 0 -0.132994 8.920114 14.420718 32 1 0 4.453415 5.489535 0.491679 33 1 0 5.923030 8.890444 2.394962 34 1 0 0.834133 6.469419 4.670650 35 1 0 -0.580790 10.405272 4.467088 36 1 0 3.631546 8.428675 6.690244 37 1 0 0.555346 4.676030 9.373832 38 1 0 -0.007119 5.490420 11.388519 39 1 0 -0.629022 6.437831 13.562579 40 1 0 1.170754 10.178721 12.454991 41 1 0 1.794302 9.215651 10.260201 42 1 0 5.267048 8.269189 4.807787 43 1 0 5.591564 6.537635 5.030691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231555 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144248 4.308823 0.981443 0.000000 6 N 7.595002 7.067180 4.053255 4.794783 4.071875 7 N 5.583537 6.085053 4.038436 2.738836 1.908599 8 N 5.634111 6.220102 2.973667 2.937338 2.483212 9 N 2.563002 5.666278 5.350786 4.202701 5.167498 10 N 9.353705 11.794715 12.286854 11.747787 12.725956 11 C 6.834693 6.604568 4.507144 4.000561 3.130010 12 C 6.900938 6.808776 3.006542 4.229856 3.724809 13 C 4.674242 6.144632 2.759646 2.414697 2.475885 14 C 3.357899 4.912767 2.962236 1.379723 1.914499 15 C 3.714509 3.694453 2.419573 2.484954 2.961190 16 C 3.610631 2.337243 3.599310 2.811522 3.198955 17 C 4.724763 1.343901 3.985050 4.132022 4.411719 18 C 5.649963 2.403536 3.559962 5.048459 5.356459 19 C 5.836464 3.577123 2.341170 4.852806 5.129213 20 C 5.127271 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066325 7.074345 4.513444 5.440216 24 C 2.543732 6.207694 6.672922 4.945028 5.919850 25 C 3.989908 7.229169 7.722877 6.399288 7.376657 26 C 4.707320 8.081513 9.056298 7.371525 8.335279 27 C 6.081132 9.169111 10.097954 8.701891 9.672216 28 C 6.768956 9.491073 9.988763 9.169086 10.147505 29 C 6.299566 8.783836 8.803227 8.416187 9.385195 30 C 4.983998 7.642696 7.592667 7.032630 8.001063 31 C 8.198772 10.749549 11.244600 10.595276 11.573605 32 H 7.348953 6.905378 5.481848 4.582765 3.631179 33 H 7.407191 7.256795 2.725756 4.921040 4.569537 34 H 3.018602 2.587638 4.476114 2.442738 2.842226 35 H 6.285856 2.669511 4.491255 6.025092 6.380967 36 H 3.735090 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678289 8.109893 5.281858 6.153195 38 H 4.433347 8.068281 9.393095 7.233358 8.164777 39 H 6.777824 9.914717 11.110787 9.496981 10.454728 40 H 7.123268 9.274660 8.944608 9.028393 9.979598 41 H 4.916996 7.244256 6.670720 6.577835 7.518987 42 H 5.272421 6.494232 2.225722 3.351859 3.511358 43 H 4.670727 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705003 14.236689 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605612 13 C 3.609086 2.433097 1.453518 4.888172 12.315447 14 C 4.484005 2.892874 2.443153 3.775323 11.368028 15 C 4.972782 3.805773 3.318905 3.610001 10.981125 16 C 5.597736 4.305530 4.239018 4.034938 11.145333 17 C 6.194038 5.264384 5.171963 4.840991 11.401335 18 C 6.469054 5.932649 5.542198 5.118257 11.272112 19 C 5.715801 5.420868 4.766327 5.066563 11.466086 20 C 4.815666 4.329898 3.560371 4.530881 11.476777 21 C 5.798745 4.358208 3.772315 2.408734 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168488 2.302758 7.767649 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820491 10.043444 9.749971 3.742852 4.826564 27 C 13.055955 11.343385 10.981328 4.878061 3.505847 28 C 13.238236 11.693913 11.181091 5.072015 2.591290 29 C 12.208333 10.805622 10.183190 4.219053 3.506930 30 C 10.880795 9.433904 8.845020 2.834873 4.828224 31 C 14.597870 13.098616 12.548914 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523528 34 H 5.899905 4.285021 4.496692 4.121356 11.230649 35 H 7.507775 7.015461 6.624486 5.558408 11.031489 36 H 6.055547 4.902425 4.049971 2.562277 9.697839 37 H 10.039426 8.014990 8.054926 3.345665 7.735857 38 H 11.859084 9.958331 9.807034 4.102719 5.627155 39 H 13.963719 12.180900 11.888034 5.843205 3.487289 40 H 12.528792 11.279681 10.551746 4.847799 3.489255 41 H 10.106169 8.806830 8.110776 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117686 43 H 4.151312 2.776757 2.082976 5.066563 12.358640 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148058 2.692723 1.563602 0.000000 16 C 5.132442 5.062406 3.899586 2.590132 1.480741 17 C 5.867314 5.754832 4.988123 3.820769 2.452039 18 C 6.439256 5.894795 5.303421 4.366664 2.817584 19 C 5.903436 4.977917 4.498850 3.876073 2.431467 20 C 4.958849 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064312 4.790499 4.901875 24 C 8.810604 8.385142 6.021589 4.834085 4.744962 25 C 10.213668 9.657647 7.296265 6.185330 5.978914 26 C 11.294006 10.883961 8.493410 7.339850 7.189654 27 C 12.587101 12.074274 9.690156 8.585295 8.363771 28 C 12.906622 12.178419 9.852161 8.844089 8.515877 29 C 11.981616 11.103529 8.848215 7.919875 7.528632 30 C 10.617396 9.800570 7.522718 6.552117 6.202378 31 C 14.303604 13.513953 11.208088 10.236551 9.872008 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430289 34 H 5.197544 5.479515 4.174301 2.767262 2.220008 35 H 7.501004 6.944288 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002901 5.730057 5.880672 38 H 11.218141 11.004265 8.612803 7.405092 7.358862 39 H 13.434723 13.015317 10.614164 9.482874 9.297311 40 H 12.413082 11.377940 9.217058 8.392189 7.929573 41 H 9.946228 8.985017 6.792043 5.917244 5.504205 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121593 4.174627 4.698646 4.621204 3.882738 23 C 4.785880 5.661889 6.402813 6.682494 6.159556 24 C 4.870215 5.629386 6.069198 6.227921 5.781367 25 C 6.118872 6.704873 6.957904 7.136210 6.837813 26 C 7.170657 7.730431 8.093537 8.394585 8.130053 27 C 8.376580 8.835384 9.065484 9.361878 9.187233 28 C 8.673039 9.045967 9.053637 9.244701 9.142643 29 C 7.833438 8.193709 8.059725 8.123968 8.020982 30 C 6.530071 6.990692 6.953433 6.993834 6.790570 31 C 10.033624 10.335294 10.259550 10.452777 10.419152 32 H 5.683714 6.352587 7.050797 6.664121 5.818019 33 H 5.512089 6.108352 5.997769 4.906473 3.912803 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619679 6.445036 7.273491 7.654799 7.171866 38 H 7.207240 7.828848 8.374171 8.754093 8.438642 39 H 9.225987 9.677987 9.978943 10.341447 10.175421 40 H 8.335938 8.617582 8.306624 8.277490 8.240809 41 H 5.999314 6.448181 6.267760 6.160459 5.941972 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014017 6.460815 8.788441 8.611787 9.788545 34 H 2.958761 3.085245 4.333426 4.716026 6.054155 35 H 4.906552 5.345610 6.812931 6.394508 7.102584 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349202 43 H 3.054660 4.068436 6.032760 6.077619 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649177 12.782026 11.406999 33 H 11.075721 12.195970 12.177648 11.026451 9.778874 34 H 6.963842 8.241707 8.708407 8.008091 6.685971 35 H 8.175079 9.033779 8.953260 7.990106 7.009747 36 H 6.265379 7.323529 7.298473 6.198981 4.910448 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628828 9.735908 9.743103 8.636419 7.371652 43 H 8.471518 9.675046 9.898390 8.962340 7.650796 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099756 5.614550 6.077581 0.000000 35 H 10.073776 8.081557 6.992001 4.187408 0.000000 36 H 8.612404 6.909140 4.890151 3.967741 5.156853 37 H 6.630016 9.733929 9.761041 5.041219 7.628313 38 H 4.579614 11.774442 11.296499 6.840754 8.508295 39 H 2.672859 14.056274 13.178025 9.011560 9.923249 40 H 2.673562 13.262170 11.200355 8.629496 8.180820 41 H 4.594748 10.787902 8.888989 6.301333 6.373101 42 H 11.045026 5.197813 2.576430 4.786305 6.235073 43 H 11.252527 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629254 2.244675 0.000000 39 H 8.327358 4.695985 2.451711 0.000000 40 H 6.507724 6.336551 4.950243 4.296534 0.000000 41 H 4.091380 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879439 10.712791 8.882886 43 H 3.189328 6.905934 8.536034 10.559297 9.376635 41 42 43 41 H 0.000000 42 H 6.533343 0.000000 43 H 6.995623 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194841 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964813161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2296 1634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3313 1215. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001063 0.000000137 -0.000000438 2 9 0.000000560 0.000001964 -0.000000409 3 9 0.000001397 -0.000000239 0.000000565 4 8 -0.000000568 -0.000000110 -0.000000167 5 1 -0.000000533 -0.000000064 -0.000000183 6 7 0.000000726 -0.000000427 0.000000414 7 7 -0.000000086 -0.000000361 0.000000072 8 7 0.000000335 -0.000000627 0.000000326 9 7 -0.000000243 -0.000000202 -0.000000029 10 7 -0.000000402 -0.000000283 -0.000000204 11 6 0.000000180 -0.000000210 0.000000134 12 6 0.000000826 -0.000000717 0.000000510 13 6 0.000000187 -0.000000848 0.000000349 14 6 -0.000000005 -0.000000283 0.000000081 15 6 0.000000468 0.000000200 0.000000109 16 6 0.000000299 0.000000883 -0.000000174 17 6 0.000000782 0.000001383 -0.000000177 18 6 0.000001348 0.000001266 0.000000113 19 6 0.000001501 0.000000726 0.000000332 20 6 0.000001135 0.000000208 0.000000353 21 6 0.000000099 -0.000000288 0.000000130 22 6 -0.000000339 -0.000000114 -0.000000082 23 6 -0.000001196 0.000000167 -0.000000475 24 6 -0.000000722 -0.000000008 -0.000000245 25 6 -0.000000659 -0.000000073 -0.000000206 26 6 -0.000001066 0.000000089 -0.000000475 27 6 -0.000001075 -0.000000127 -0.000000443 28 6 -0.000000513 -0.000000197 -0.000000248 29 6 -0.000000015 -0.000000210 -0.000000059 30 6 -0.000000154 -0.000000303 -0.000000003 31 6 -0.000000557 -0.000000047 0.000000252 32 1 -0.000000029 0.000000034 -0.000000014 33 1 0.000001209 -0.000000927 0.000000737 34 1 -0.000000181 0.000000955 -0.000000368 35 1 0.000001600 0.000001603 0.000000066 36 1 0.000000400 -0.000000607 0.000000344 37 1 -0.000001633 0.000000311 -0.000000698 38 1 -0.000001526 0.000000233 -0.000000620 39 1 -0.000001431 0.000000151 -0.000000537 40 1 0.000000327 -0.000000425 0.000000290 41 1 0.000000215 -0.000000368 0.000000212 42 1 0.000000599 -0.000001029 0.000000548 43 1 -0.000000195 -0.000001215 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000643 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 0.000000050 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 43 DE= 3.64D-12 DEPred=-2.87D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00077 0.00206 0.00262 0.00420 0.00997 Eigenvalues --- 0.01254 0.01481 0.01558 0.01560 0.01812 Eigenvalues --- 0.01879 0.01905 0.01972 0.02070 0.02105 Eigenvalues --- 0.02121 0.02170 0.02179 0.02209 0.02212 Eigenvalues --- 0.02233 0.02240 0.02248 0.02282 0.02410 Eigenvalues --- 0.02471 0.02500 0.02541 0.02598 0.02613 Eigenvalues --- 0.02868 0.03629 0.04571 0.05300 0.05648 Eigenvalues --- 0.05774 0.05879 0.06471 0.06585 0.07479 Eigenvalues --- 0.08435 0.08537 0.09214 0.10206 0.12431 Eigenvalues --- 0.13026 0.14816 0.15724 0.15870 0.15984 Eigenvalues --- 0.15991 0.16000 0.16007 0.16024 0.16150 Eigenvalues --- 0.16523 0.17657 0.19813 0.20202 0.21016 Eigenvalues --- 0.22022 0.22395 0.22825 0.22924 0.23981 Eigenvalues --- 0.24052 0.24275 0.24423 0.24530 0.25000 Eigenvalues --- 0.25303 0.25730 0.25963 0.27215 0.28325 Eigenvalues --- 0.29363 0.30099 0.30780 0.31940 0.32546 Eigenvalues --- 0.33249 0.34223 0.34413 0.35004 0.35153 Eigenvalues --- 0.35291 0.35340 0.35403 0.35438 0.35474 Eigenvalues --- 0.35551 0.35660 0.35758 0.35830 0.35950 Eigenvalues --- 0.36023 0.36250 0.36920 0.40823 0.42320 Eigenvalues --- 0.42766 0.43358 0.44202 0.46057 0.46509 Eigenvalues --- 0.46905 0.48108 0.48422 0.49453 0.50076 Eigenvalues --- 0.51011 0.51572 0.52288 0.52792 0.53282 Eigenvalues --- 0.55383 0.56317 0.57001 0.58857 0.60804 Eigenvalues --- 0.65057 0.67444 1.31451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.46667595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34472 0.65528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 -0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 0.00000 2.56065 R10 2.49295 0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 -0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 -0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 -0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 -0.00000 0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 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3.05489 D55 -2.49650 -0.00000 -0.00000 0.00000 0.00000 -2.49650 D56 0.50365 0.00000 -0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 -0.00000 0.00000 0.00000 1.21946 D58 -2.06358 0.00000 -0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 0.00000 -0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 -0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 0.00000 -0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 -0.00000 0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 -0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 -0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 -0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 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0.00000 0.00058 D92 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D100 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.580900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709343 5.285936 7.306055 2 9 0 -1.132023 7.888728 3.767510 3 9 0 3.824100 9.716032 3.925530 4 8 0 3.137213 5.681921 4.877146 5 1 0 3.382486 5.430045 3.960833 6 7 0 5.340646 7.387229 0.974998 7 7 0 4.515222 5.989809 2.530336 8 7 0 5.004576 7.109619 3.115729 9 7 0 2.011230 7.549461 8.469799 10 7 0 -0.426729 9.364335 15.448270 11 6 0 4.736994 6.207078 1.248179 12 6 0 5.486754 7.928410 2.170741 13 6 0 4.929780 7.268117 4.558643 14 6 0 3.523757 6.994321 5.055543 15 6 0 2.376763 8.047386 4.913037 16 6 0 1.038655 7.524807 4.553909 17 6 0 0.082874 8.355036 4.103146 18 6 0 0.275910 9.786732 4.206022 19 6 0 1.551896 10.216160 4.186370 20 6 0 2.586342 9.399771 4.374134 21 6 0 3.027479 7.622833 6.287173 22 6 0 2.277763 6.933951 7.357450 23 6 0 1.070700 5.488964 8.885071 24 6 0 1.324049 6.746133 9.352991 25 6 0 0.940342 7.292942 10.667592 26 6 0 0.255270 6.518291 11.610219 27 6 0 -0.098509 7.045824 12.839105 28 6 0 0.231088 8.369216 13.147879 29 6 0 0.915529 9.152963 12.215280 30 6 0 1.264293 8.615007 10.988371 31 6 0 -0.133001 8.920116 14.420714 32 1 0 4.453408 5.489538 0.491676 33 1 0 5.923030 8.890442 2.394961 34 1 0 0.834133 6.469420 4.670653 35 1 0 -0.580787 10.405275 4.467097 36 1 0 3.631550 8.428672 6.690245 37 1 0 0.555352 4.676028 9.373834 38 1 0 -0.007113 5.490418 11.388521 39 1 0 -0.629021 6.437831 13.562579 40 1 0 1.170745 10.178724 12.454986 41 1 0 1.794298 9.215653 10.260198 42 1 0 5.267049 8.269187 4.807785 43 1 0 5.591565 6.537632 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231557 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144248 4.308823 0.981443 0.000000 6 N 7.595003 7.067182 4.053255 4.794783 4.071875 7 N 5.583537 6.085053 4.038435 2.738836 1.908599 8 N 5.634111 6.220103 2.973667 2.937338 2.483213 9 N 2.563002 5.666274 5.350786 4.202701 5.167499 10 N 9.353705 11.794702 12.286853 11.747787 12.725956 11 C 6.834693 6.604569 4.507143 4.000561 3.130010 12 C 6.900938 6.808777 3.006542 4.229856 3.724809 13 C 4.674241 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961190 16 C 3.610633 2.337243 3.599310 2.811522 3.198955 17 C 4.724765 1.343901 3.985050 4.132022 4.411719 18 C 5.649965 2.403536 3.559962 5.048459 5.356459 19 C 5.836466 3.577123 2.341170 4.852806 5.129213 20 C 5.127272 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042410 4.680727 2.908288 3.875455 23 C 1.715336 6.066324 7.074345 4.513444 5.440216 24 C 2.543732 6.207690 6.672922 4.945028 5.919850 25 C 3.989908 7.229163 7.722877 6.399289 7.376657 26 C 4.707320 8.081508 9.056298 7.371525 8.335279 27 C 6.081132 9.169104 10.097954 8.701891 9.672216 28 C 6.768956 9.491063 9.988762 9.169086 10.147505 29 C 6.299565 8.783825 8.803225 8.416188 9.385195 30 C 4.983998 7.642686 7.592666 7.032630 8.001063 31 C 8.198772 10.749538 11.244599 10.595277 11.573606 32 H 7.348953 6.905378 5.481846 4.582765 3.631179 33 H 7.407191 7.256797 2.725757 4.921040 4.569537 34 H 3.018605 2.587638 4.476114 2.442738 2.842226 35 H 6.285858 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055817 3.328113 4.062448 37 H 2.445280 6.678289 8.109893 5.281858 6.153195 38 H 4.433347 8.068279 9.393095 7.233358 8.164777 39 H 6.777824 9.914711 11.110787 9.496981 10.454728 40 H 7.123268 9.274646 8.944607 9.028393 9.979598 41 H 4.916996 7.244244 6.670719 6.577836 7.518987 42 H 5.272420 6.494232 2.225722 3.351859 3.511358 43 H 4.670726 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705004 14.236690 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605613 13 C 3.609086 2.433097 1.453518 4.888173 12.315450 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972782 3.805772 3.318905 3.610000 10.981122 16 C 5.597736 4.305530 4.239018 4.034936 11.145327 17 C 6.194039 5.264384 5.171964 4.840988 11.401325 18 C 6.469056 5.932649 5.542198 5.118253 11.272101 19 C 5.715802 5.420867 4.766327 5.066561 11.466078 20 C 4.815666 4.329898 3.560371 4.530880 11.476773 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168488 2.302758 7.767649 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820492 10.043444 9.749971 3.742852 4.826564 27 C 13.055956 11.343385 10.981328 4.878061 3.505848 28 C 13.238237 11.693914 11.181092 5.072015 2.591290 29 C 12.208333 10.805622 10.183191 4.219053 3.506930 30 C 10.880796 9.433905 8.845021 2.834873 4.828224 31 C 14.597870 13.098617 12.548915 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348747 14.523529 34 H 5.899906 4.285020 4.496692 4.121354 11.230643 35 H 7.507777 7.015461 6.624487 5.558403 11.031475 36 H 6.055547 4.902425 4.049971 2.562278 9.697840 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859084 9.958331 9.807035 4.102719 5.627155 39 H 13.963719 12.180901 11.888035 5.843205 3.487289 40 H 12.528792 11.279682 10.551748 4.847799 3.489255 41 H 10.106169 8.806831 8.110777 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117689 43 H 4.151312 2.776758 2.082976 5.066565 12.358646 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148059 2.692723 1.563602 0.000000 16 C 5.132442 5.062407 3.899586 2.590132 1.480741 17 C 5.867315 5.754834 4.988123 3.820769 2.452039 18 C 6.439257 5.894796 5.303421 4.366664 2.817584 19 C 5.903436 4.977918 4.498850 3.876073 2.431467 20 C 4.958849 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064312 4.790499 4.901875 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213668 9.657648 7.296266 6.185330 5.978912 26 C 11.294006 10.883961 8.493410 7.339850 7.189653 27 C 12.587102 12.074274 9.690158 8.585295 8.363769 28 C 12.906622 12.178420 9.852163 8.844089 8.515874 29 C 11.981616 11.103530 8.848217 7.919875 7.528629 30 C 10.617396 9.800571 7.522720 6.552118 6.202375 31 C 14.303604 13.513954 11.208091 10.236552 9.872005 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430290 34 H 5.197544 5.479516 4.174301 2.767262 2.220008 35 H 7.501005 6.944289 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002901 5.730057 5.880672 38 H 11.218141 11.004265 8.612803 7.405092 7.358862 39 H 13.434723 13.015318 10.614165 9.482874 9.297310 40 H 12.413082 11.377941 9.217061 8.392190 7.929569 41 H 9.946228 8.985018 6.792045 5.917244 5.504202 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121592 4.174627 4.698645 4.621203 3.882738 23 C 4.785880 5.661888 6.402812 6.682494 6.159556 24 C 4.870213 5.629383 6.069195 6.227919 5.781366 25 C 6.118869 6.704868 6.957899 7.136207 6.837811 26 C 7.170654 7.730427 8.093533 8.394582 8.130052 27 C 8.376576 8.835378 9.065478 9.361874 9.187231 28 C 8.673034 9.045959 9.053628 9.244695 9.142640 29 C 7.833432 8.193700 8.059714 8.123961 8.020978 30 C 6.530065 6.990683 6.953423 6.993827 6.790566 31 C 10.033619 10.335285 10.259540 10.452770 10.419148 32 H 5.683714 6.352587 7.050797 6.664121 5.818019 33 H 5.512091 6.108353 5.997771 4.906475 3.912804 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720269 37 H 5.619680 6.445036 7.273491 7.654799 7.171866 38 H 7.207239 7.828846 8.374170 8.754092 8.438642 39 H 9.225984 9.677982 9.978938 10.341444 10.175419 40 H 8.335931 8.617571 8.306611 8.277480 8.240804 41 H 5.999307 6.448172 6.267749 6.160451 5.941968 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345653 9.049409 9.481288 10.915273 33 H 5.014017 6.460815 8.788442 8.611788 9.788546 34 H 2.958761 3.085245 4.333426 4.716024 6.054152 35 H 4.906551 5.345608 6.812930 6.394504 7.102577 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349204 43 H 3.054660 4.068436 6.032760 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782025 11.406998 33 H 11.075721 12.195971 12.177650 11.026453 9.778875 34 H 6.963839 8.241703 8.708402 8.008085 6.685966 35 H 8.175074 9.033771 8.953249 7.990093 7.009735 36 H 6.265379 7.323530 7.298474 6.198982 4.910450 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628829 9.735909 9.743105 8.636421 7.371654 43 H 8.471520 9.675048 9.898394 8.962345 7.650800 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099750 5.614550 6.077582 0.000000 35 H 10.073763 8.081557 6.992003 4.187408 0.000000 36 H 8.612405 6.909140 4.890151 3.967741 5.156852 37 H 6.630016 9.733929 9.761042 5.041219 7.628312 38 H 4.579614 11.774442 11.296500 6.840753 8.508292 39 H 2.672859 14.056274 13.178026 9.011557 9.923242 40 H 2.673562 13.262169 11.200357 8.629490 8.180804 41 H 4.594749 10.787902 8.888991 6.301327 6.373088 42 H 11.045029 5.197813 2.576430 4.786305 6.235072 43 H 11.252532 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629254 2.244675 0.000000 39 H 8.327358 4.695985 2.451711 0.000000 40 H 6.507725 6.336551 4.950243 4.296534 0.000000 41 H 4.091382 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879439 10.712792 8.882890 43 H 3.189328 6.905934 8.536035 10.559299 9.376641 41 42 43 41 H 0.000000 42 H 6.533346 0.000000 43 H 6.995627 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965619877 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3207 1142. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2338 1819. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001075 0.000000151 -0.000000445 2 9 0.000000569 0.000001957 -0.000000428 3 9 0.000001356 -0.000000253 0.000000584 4 8 -0.000000574 -0.000000106 -0.000000160 5 1 -0.000000532 -0.000000073 -0.000000190 6 7 0.000000750 -0.000000449 0.000000404 7 7 -0.000000073 -0.000000322 0.000000082 8 7 0.000000314 -0.000000642 0.000000322 9 7 -0.000000226 -0.000000181 -0.000000032 10 7 -0.000000415 -0.000000222 -0.000000025 11 6 0.000000191 -0.000000227 0.000000136 12 6 0.000000800 -0.000000699 0.000000539 13 6 0.000000185 -0.000000846 0.000000329 14 6 0.000000013 -0.000000251 0.000000110 15 6 0.000000469 0.000000207 0.000000070 16 6 0.000000313 0.000000867 -0.000000150 17 6 0.000000727 0.000001405 -0.000000155 18 6 0.000001341 0.000001242 0.000000067 19 6 0.000001544 0.000000718 0.000000334 20 6 0.000001169 0.000000220 0.000000382 21 6 0.000000116 -0.000000295 0.000000153 22 6 -0.000000357 -0.000000117 -0.000000102 23 6 -0.000001228 0.000000151 -0.000000496 24 6 -0.000000704 -0.000000029 -0.000000262 25 6 -0.000000669 -0.000000066 -0.000000218 26 6 -0.000001153 0.000000091 -0.000000412 27 6 -0.000001056 0.000000096 -0.000000394 28 6 -0.000000531 -0.000000143 -0.000000125 29 6 -0.000000087 -0.000000349 0.000000122 30 6 -0.000000123 -0.000000233 0.000000065 31 6 -0.000000438 -0.000000259 -0.000000258 32 1 -0.000000018 0.000000026 -0.000000018 33 1 0.000001208 -0.000000926 0.000000732 34 1 -0.000000178 0.000000947 -0.000000365 35 1 0.000001587 0.000001608 0.000000059 36 1 0.000000397 -0.000000615 0.000000332 37 1 -0.000001631 0.000000311 -0.000000697 38 1 -0.000001556 0.000000230 -0.000000646 39 1 -0.000001433 0.000000159 -0.000000586 40 1 0.000000364 -0.000000468 0.000000274 41 1 0.000000245 -0.000000377 0.000000207 42 1 0.000000599 -0.000001032 0.000000547 43 1 -0.000000204 -0.000001206 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000019 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 44 DE= -3.64D-12 DEPred=-3.58D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.94D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00054 0.00204 0.00363 0.00520 0.00996 Eigenvalues --- 0.01253 0.01481 0.01549 0.01572 0.01815 Eigenvalues --- 0.01876 0.01913 0.01968 0.02072 0.02106 Eigenvalues --- 0.02122 0.02170 0.02179 0.02209 0.02218 Eigenvalues --- 0.02233 0.02242 0.02250 0.02276 0.02403 Eigenvalues --- 0.02459 0.02497 0.02540 0.02602 0.02617 Eigenvalues --- 0.02866 0.03599 0.04345 0.05270 0.05686 Eigenvalues --- 0.05751 0.05887 0.06500 0.06631 0.07453 Eigenvalues --- 0.08225 0.08587 0.09224 0.10261 0.12253 Eigenvalues --- 0.13046 0.14822 0.15729 0.15867 0.15977 Eigenvalues --- 0.15998 0.16001 0.16007 0.16026 0.16152 Eigenvalues --- 0.16536 0.17688 0.19814 0.20357 0.21016 Eigenvalues --- 0.22016 0.22448 0.22827 0.22942 0.23935 Eigenvalues --- 0.23986 0.24301 0.24323 0.24527 0.25003 Eigenvalues --- 0.25291 0.25703 0.25970 0.27199 0.28281 Eigenvalues --- 0.29060 0.30101 0.30646 0.31939 0.32605 Eigenvalues --- 0.33248 0.34141 0.34371 0.35005 0.35151 Eigenvalues --- 0.35285 0.35338 0.35417 0.35443 0.35475 Eigenvalues --- 0.35583 0.35672 0.35748 0.35849 0.35960 Eigenvalues --- 0.36042 0.36269 0.36943 0.40672 0.42240 Eigenvalues --- 0.42766 0.43437 0.44157 0.46068 0.46428 Eigenvalues --- 0.46867 0.47892 0.48359 0.49256 0.50066 Eigenvalues --- 0.50924 0.51325 0.52312 0.52762 0.53379 Eigenvalues --- 0.55381 0.56383 0.57148 0.58879 0.60835 Eigenvalues --- 0.65052 0.67494 1.30861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.44631728D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01085 -0.01085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 -0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 -0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 -0.00000 0.00000 0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 -0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 -0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 -0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 -0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 -0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 -0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 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0.00000 -0.00000 -0.00000 0.00154 D91 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D93 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D104 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 D105 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.915925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709325 5.285944 7.306049 2 9 0 -1.132022 7.888722 3.767486 3 9 0 3.824097 9.716034 3.925531 4 8 0 3.137211 5.681924 4.877148 5 1 0 3.382490 5.430045 3.960837 6 7 0 5.340654 7.387226 0.975006 7 7 0 4.515234 5.989805 2.530345 8 7 0 5.004580 7.109619 3.115737 9 7 0 2.011221 7.549464 8.469798 10 7 0 -0.426700 9.364324 15.448286 11 6 0 4.737008 6.207073 1.248188 12 6 0 5.486755 7.928412 2.170747 13 6 0 4.929778 7.268122 4.558649 14 6 0 3.523753 6.994325 5.055544 15 6 0 2.376757 8.047388 4.913032 16 6 0 1.038652 7.524806 4.553898 17 6 0 0.082873 8.355033 4.103128 18 6 0 0.275905 9.786729 4.206002 19 6 0 1.551891 10.216159 4.186357 20 6 0 2.586337 9.399772 4.374128 21 6 0 3.027469 7.622838 6.287171 22 6 0 2.277750 6.933957 7.357447 23 6 0 1.070684 5.488971 8.885067 24 6 0 1.324039 6.746137 9.352989 25 6 0 0.940339 7.292944 10.667593 26 6 0 0.255268 6.518292 11.610221 27 6 0 -0.098503 7.045822 12.839110 28 6 0 0.231100 8.369211 13.147888 29 6 0 0.915540 9.152959 12.215288 30 6 0 1.264296 8.615006 10.988375 31 6 0 -0.132979 8.920108 14.420726 32 1 0 4.453429 5.489528 0.491686 33 1 0 5.923026 8.890447 2.394966 34 1 0 0.834131 6.469418 4.670642 35 1 0 -0.580794 10.405271 4.467070 36 1 0 3.631538 8.428679 6.690244 37 1 0 0.555334 4.676035 9.373828 38 1 0 -0.007120 5.490421 11.388521 39 1 0 -0.629013 6.437828 13.562584 40 1 0 1.170761 10.178718 12.454996 41 1 0 1.794300 9.215652 10.260202 42 1 0 5.267045 8.269192 4.807791 43 1 0 5.591561 6.537639 5.030699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231552 0.000000 3 F 5.960358 5.284616 0.000000 4 O 2.845210 4.932307 4.201361 0.000000 5 H 3.743085 5.144248 4.308824 0.981443 0.000000 6 N 7.595001 7.067176 4.053257 4.794782 4.071873 7 N 5.583538 6.085056 4.038440 2.738837 1.908599 8 N 5.634112 6.220101 2.973669 2.937338 2.483212 9 N 2.563002 5.666287 5.350786 4.202700 5.167498 10 N 9.353705 11.794743 12.286857 11.747786 12.725955 11 C 6.834692 6.604568 4.507148 4.000560 3.130009 12 C 6.900938 6.808771 3.006542 4.229855 3.724807 13 C 4.674243 6.144632 2.759646 2.414697 2.475885 14 C 3.357899 4.912767 2.962236 1.379723 1.914500 15 C 3.714508 3.694453 2.419573 2.484954 2.961191 16 C 3.610629 2.337243 3.599310 2.811521 3.198955 17 C 4.724760 1.343901 3.985050 4.132021 4.411720 18 C 5.649961 2.403536 3.559962 5.048459 5.356460 19 C 5.836462 3.577123 2.341170 4.852806 5.129214 20 C 5.127269 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870408 3.254756 2.401532 3.216552 22 C 1.744046 5.042414 4.680725 2.908288 3.875455 23 C 1.715336 6.066329 7.074344 4.513444 5.440216 24 C 2.543732 6.207703 6.672922 4.945027 5.919850 25 C 3.989908 7.229185 7.722878 6.399288 7.376657 26 C 4.707320 8.081531 9.056299 7.371525 8.335279 27 C 6.081132 9.169133 10.097956 8.701890 9.672216 28 C 6.768956 9.491096 9.988765 9.169085 10.147504 29 C 6.299566 8.783858 8.803228 8.416186 9.385195 30 C 4.983998 7.642713 7.592668 7.032629 8.001063 31 C 8.198772 10.749575 11.244602 10.595275 11.573605 32 H 7.348952 6.905379 5.481852 4.582764 3.631179 33 H 7.407190 7.256788 2.725753 4.921038 4.569536 34 H 3.018600 2.587638 4.476115 2.442738 2.842226 35 H 6.285854 2.669511 4.491255 6.025092 6.380968 36 H 3.735090 5.614763 3.055814 3.328113 4.062448 37 H 2.445280 6.678293 8.109892 5.281858 6.153195 38 H 4.433347 8.068297 9.393096 7.233357 8.164777 39 H 6.777824 9.914739 11.110789 9.496980 10.454727 40 H 7.123268 9.274682 8.944610 9.028392 9.979598 41 H 4.916996 7.244271 6.670721 6.577835 7.518987 42 H 5.272422 6.494232 2.225721 3.351859 3.511358 43 H 4.670729 6.973356 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149767 0.000000 10 N 15.705003 14.236688 13.662879 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204233 14.605609 13 C 3.609086 2.433097 1.453518 4.888171 12.315441 14 C 4.484004 2.892875 2.443153 3.775323 11.368027 15 C 4.972781 3.805776 3.318905 3.610004 10.981132 16 C 5.597733 4.305533 4.239018 4.034944 11.145347 17 C 6.194034 5.264388 5.171963 4.840999 11.401356 18 C 6.469052 5.932653 5.542198 5.118264 11.272135 19 C 5.715800 5.420872 4.766328 5.066568 11.466101 20 C 4.815666 4.329902 3.560372 4.530883 11.476785 21 C 5.798745 4.358209 3.772315 2.408734 9.944348 22 C 7.093827 5.403579 5.045648 1.298928 8.870311 23 C 9.187224 7.245568 7.168487 2.302758 7.767649 24 C 9.313152 7.569957 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578007 2.458231 5.386504 26 C 11.820490 10.043444 9.749969 3.742852 4.826564 27 C 13.055954 11.343385 10.981325 4.878061 3.505847 28 C 13.238236 11.693912 11.181088 5.072015 2.591290 29 C 12.208332 10.805622 10.183188 4.219053 3.506930 30 C 10.880795 9.433904 8.845018 2.834873 4.828224 31 C 14.597869 13.098616 12.548911 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594067 16.202764 33 H 2.148282 3.227062 2.129413 7.348744 14.523523 34 H 5.899902 4.285023 4.496691 4.121362 11.230662 35 H 7.507773 7.015464 6.624486 5.558417 11.031519 36 H 6.055547 4.902426 4.049971 2.562276 9.697836 37 H 10.039425 8.014990 8.054926 3.345665 7.735857 38 H 11.859083 9.958331 9.807033 4.102719 5.627155 39 H 13.963718 12.180899 11.888032 5.843205 3.487289 40 H 12.528791 11.279681 10.551744 4.847799 3.489255 41 H 10.106168 8.806831 8.110774 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952645 12.117680 43 H 4.151313 2.776756 2.082976 5.066560 12.358629 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612195 1.516171 0.000000 15 C 4.731662 4.148056 2.692723 1.563602 0.000000 16 C 5.132443 5.062403 3.899586 2.590132 1.480741 17 C 5.867315 5.754828 4.988122 3.820769 2.452039 18 C 6.439258 5.894791 5.303421 4.366664 2.817584 19 C 5.903438 4.977914 4.498850 3.876073 2.431467 20 C 4.958852 3.928386 3.173278 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618190 2.687879 23 C 8.501736 8.398491 6.064311 4.790499 4.901876 24 C 8.810604 8.385140 6.021588 4.834085 4.744965 25 C 10.213668 9.657646 7.296262 6.185329 5.978918 26 C 11.294006 10.883959 8.493406 7.339849 7.189658 27 C 12.587101 12.074271 9.690152 8.585294 8.363776 28 C 12.906622 12.178416 9.852156 8.844088 8.515883 29 C 11.981616 11.103527 8.848211 7.919874 7.528637 30 C 10.617396 9.800568 7.522714 6.552117 6.202383 31 C 14.303604 13.513951 11.208083 10.236550 9.872014 32 H 1.080547 3.136106 4.464358 4.894641 5.513938 33 H 3.149958 1.079869 2.880973 4.053451 4.430285 34 H 5.197544 5.479511 4.174301 2.767262 2.220008 35 H 7.501005 6.944284 6.341647 5.369186 3.808622 36 H 5.981101 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002901 5.730057 5.880672 38 H 11.218141 11.004263 8.612800 7.405091 7.358865 39 H 13.434723 13.015315 10.614160 9.482873 9.297316 40 H 12.413083 11.377938 9.217054 8.392188 7.929579 41 H 9.946229 8.985015 6.792040 5.917243 5.504210 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738556 4.072443 3.649119 2.647985 22 C 3.121594 4.174630 4.698648 4.621205 3.882738 23 C 4.785883 5.661892 6.402816 6.682496 6.159556 24 C 4.870220 5.629394 6.069206 6.227926 5.781369 25 C 6.118880 6.704885 6.957916 7.136218 6.837817 26 C 7.170666 7.730445 8.093551 8.394594 8.130058 27 C 8.376591 8.835401 9.065501 9.361889 9.187239 28 C 8.673051 9.045985 9.053656 9.244714 9.142650 29 C 7.833450 8.193726 8.059743 8.123981 8.020989 30 C 6.530080 6.990706 6.953448 6.993844 6.790575 31 C 10.033638 10.335315 10.259571 10.452791 10.419159 32 H 5.683716 6.352590 7.050800 6.664125 5.818023 33 H 5.512084 6.108345 5.997762 4.906467 3.912798 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392222 4.390447 3.713417 2.720268 37 H 5.619681 6.445039 7.273493 7.654800 7.171866 38 H 7.207248 7.828860 8.374183 8.754101 8.438646 39 H 9.225999 9.678004 9.978960 10.341459 10.175427 40 H 8.335950 8.617600 8.306644 8.277503 8.240816 41 H 5.999323 6.448194 6.267774 6.160468 5.941977 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481289 10.915274 33 H 5.014015 6.460813 8.788440 8.611785 9.788542 34 H 2.958762 3.085247 4.333429 4.716032 6.054164 35 H 4.906553 5.345612 6.812935 6.394517 7.102599 36 H 1.084779 2.124169 4.474048 3.904576 4.934750 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760805 4.149636 6.477905 6.206917 7.349200 43 H 3.054660 4.068435 6.032759 6.077615 7.347036 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649178 12.782027 11.407001 33 H 11.075718 12.195966 12.177645 11.026448 9.778871 34 H 6.963851 8.241717 8.708418 8.008102 6.685981 35 H 8.175096 9.033800 8.953284 7.990129 7.009766 36 H 6.265377 7.323527 7.298471 6.198979 4.910446 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628825 9.735904 9.743098 8.636414 7.371649 43 H 8.471511 9.675038 9.898381 8.962332 7.650789 31 32 33 34 35 31 C 0.000000 32 H 15.060617 0.000000 33 H 13.464583 4.165145 0.000000 34 H 10.099768 5.614551 6.077576 0.000000 35 H 10.073803 8.081560 6.991994 4.187408 0.000000 36 H 8.612401 6.909141 4.890149 3.967741 5.156855 37 H 6.630016 9.733928 9.761040 5.041221 7.628316 38 H 4.579614 11.774443 11.296497 6.840762 8.508309 39 H 2.672859 14.056275 13.178022 9.011571 9.923271 40 H 2.673562 13.262172 11.200352 8.629507 8.180845 41 H 4.594748 10.787904 8.888986 6.301341 6.373118 42 H 11.045020 5.197813 2.576430 4.786305 6.235073 43 H 11.252517 4.795468 3.548615 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629253 2.244675 0.000000 39 H 8.327355 4.695985 2.451711 0.000000 40 H 6.507721 6.336551 4.950243 4.296534 0.000000 41 H 4.091378 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879436 10.712787 8.882881 43 H 3.189328 6.905933 8.536029 10.559288 9.376626 41 42 43 41 H 0.000000 42 H 6.533340 0.000000 43 H 6.995616 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194837 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8961943707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000013 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 909 273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1845 1195. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001099 0.000000111 -0.000000422 2 9 0.000000626 0.000001974 -0.000000378 3 9 0.000001335 -0.000000245 0.000000587 4 8 -0.000000539 -0.000000103 -0.000000198 5 1 -0.000000548 -0.000000029 -0.000000119 6 7 0.000000765 -0.000000425 0.000000322 7 7 -0.000000082 -0.000000238 0.000000059 8 7 0.000000283 -0.000000690 0.000000276 9 7 -0.000000244 -0.000000183 0.000000009 10 7 -0.000000413 -0.000000296 -0.000000244 11 6 0.000000133 -0.000000266 0.000000203 12 6 0.000000858 -0.000000745 0.000000640 13 6 0.000000215 -0.000000829 0.000000317 14 6 -0.000000021 -0.000000443 0.000000046 15 6 0.000000585 0.000000323 0.000000155 16 6 0.000000294 0.000000869 -0.000000189 17 6 0.000000623 0.000001389 -0.000000228 18 6 0.000001401 0.000001280 0.000000129 19 6 0.000001557 0.000000680 0.000000351 20 6 0.000001110 0.000000262 0.000000263 21 6 0.000000063 -0.000000265 0.000000100 22 6 -0.000000281 -0.000000137 -0.000000067 23 6 -0.000001139 0.000000180 -0.000000476 24 6 -0.000000751 -0.000000034 -0.000000269 25 6 -0.000000636 -0.000000063 -0.000000210 26 6 -0.000001087 0.000000083 -0.000000476 27 6 -0.000001078 0.000000024 -0.000000397 28 6 -0.000000552 -0.000000180 -0.000000163 29 6 -0.000000048 -0.000000267 0.000000060 30 6 -0.000000134 -0.000000318 0.000000006 31 6 -0.000000499 -0.000000101 0.000000115 32 1 -0.000000040 0.000000036 -0.000000038 33 1 0.000001220 -0.000000912 0.000000739 34 1 -0.000000190 0.000000906 -0.000000366 35 1 0.000001585 0.000001605 0.000000083 36 1 0.000000389 -0.000000591 0.000000356 37 1 -0.000001644 0.000000315 -0.000000705 38 1 -0.000001554 0.000000224 -0.000000644 39 1 -0.000001450 0.000000157 -0.000000573 40 1 0.000000343 -0.000000445 0.000000274 41 1 0.000000242 -0.000000371 0.000000205 42 1 0.000000592 -0.000001029 0.000000550 43 1 -0.000000191 -0.000001212 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000042 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 45 DE= -2.14D-11 DEPred=-1.92D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00205 0.00263 0.00456 0.00997 Eigenvalues --- 0.01266 0.01500 0.01543 0.01566 0.01818 Eigenvalues --- 0.01880 0.01912 0.01965 0.02076 0.02108 Eigenvalues --- 0.02124 0.02170 0.02180 0.02210 0.02213 Eigenvalues --- 0.02233 0.02239 0.02253 0.02280 0.02411 Eigenvalues --- 0.02464 0.02533 0.02563 0.02602 0.02634 Eigenvalues --- 0.02905 0.03598 0.04413 0.05265 0.05667 Eigenvalues --- 0.05745 0.05888 0.06513 0.06602 0.07482 Eigenvalues --- 0.08436 0.08544 0.09211 0.10285 0.12379 Eigenvalues --- 0.13049 0.14840 0.15736 0.15871 0.15988 Eigenvalues --- 0.15995 0.16000 0.16006 0.16026 0.16151 Eigenvalues --- 0.16546 0.17692 0.19806 0.20283 0.21029 Eigenvalues --- 0.22028 0.22430 0.22839 0.22932 0.23989 Eigenvalues --- 0.24048 0.24291 0.24398 0.24551 0.25002 Eigenvalues --- 0.25328 0.25741 0.25972 0.27233 0.28426 Eigenvalues --- 0.29218 0.30078 0.30750 0.31958 0.32556 Eigenvalues --- 0.33243 0.34200 0.34387 0.35005 0.35152 Eigenvalues --- 0.35284 0.35339 0.35413 0.35441 0.35475 Eigenvalues --- 0.35570 0.35672 0.35763 0.35857 0.35952 Eigenvalues --- 0.36029 0.36243 0.36912 0.40739 0.42324 Eigenvalues --- 0.42765 0.43655 0.44254 0.46068 0.46445 Eigenvalues --- 0.46871 0.48013 0.48388 0.49410 0.50125 Eigenvalues --- 0.51108 0.51499 0.52276 0.52720 0.53354 Eigenvalues --- 0.55347 0.56277 0.57104 0.58899 0.60843 Eigenvalues --- 0.65024 0.67419 1.31119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.14410285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.76643732D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90624 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 0.00000 0.00000 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2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14945 A47 1.93179 -0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 -0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 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1.18312 D23 2.24840 0.00000 0.00000 0.00003 0.00003 2.24844 D24 0.09367 0.00000 0.00000 0.00003 0.00003 0.09370 D25 -1.97701 0.00000 0.00000 0.00003 0.00003 -1.97698 D26 -0.00836 -0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.12684 -0.00000 0.00000 0.00000 0.00000 -3.12684 D28 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D29 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14009 D30 1.14594 0.00000 0.00000 0.00000 0.00000 1.14594 D31 -1.35999 0.00000 0.00000 -0.00000 -0.00000 -1.36000 D32 -2.66816 0.00000 0.00000 0.00000 0.00000 -2.66815 D33 -3.02432 0.00000 0.00000 -0.00000 -0.00000 -3.02432 D34 0.75294 0.00000 0.00000 -0.00000 -0.00000 0.75294 D35 -0.55522 0.00000 0.00000 0.00000 0.00000 -0.55522 D36 -0.92812 0.00000 0.00000 -0.00000 -0.00000 -0.92812 D37 2.84913 0.00000 0.00000 -0.00000 -0.00000 2.84913 D38 1.54097 0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 0.00001 0.00001 -0.04134 D40 -2.56471 -0.00000 0.00000 0.00001 0.00001 -2.56470 D41 2.45216 -0.00000 0.00000 0.00001 0.00001 2.45217 D42 -0.07120 -0.00000 0.00000 0.00001 0.00001 -0.07119 D43 0.09875 0.00000 0.00000 -0.00001 -0.00001 0.09875 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 0.00000 -0.00001 -0.00001 -2.35804 D46 0.21265 0.00000 0.00000 -0.00001 -0.00001 0.21264 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 0.00000 0.00000 0.05475 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50365 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 0.00000 0.00000 0.00001 0.00001 -2.06357 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31572 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92504 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10411 0.00000 0.00000 0.00004 0.00004 -0.10407 D76 3.01145 0.00000 0.00000 0.00004 0.00004 3.01148 D77 1.23210 0.00000 0.00000 0.00004 0.00004 1.23213 D78 -1.93554 0.00000 0.00000 0.00003 0.00003 -1.93550 D79 -2.69911 0.00000 0.00000 0.00004 0.00004 -2.69907 D80 0.41644 0.00000 0.00000 0.00003 0.00003 0.41648 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00001 -0.00001 -3.13553 D83 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D84 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12851 -0.00000 0.00000 0.00008 0.00008 -3.12843 D86 0.01312 0.00000 0.00000 0.00008 0.00008 0.01320 D87 0.01324 0.00000 0.00000 0.00009 0.00009 0.01333 D88 -3.12832 0.00000 0.00000 0.00009 0.00009 -3.12823 D89 -3.14097 0.00000 0.00000 0.00001 0.00001 -3.14097 D90 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D91 0.00058 0.00000 0.00000 0.00001 0.00001 0.00059 D92 -3.14009 -0.00000 0.00000 0.00001 0.00001 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D94 -0.00004 -0.00000 0.00000 -0.00001 -0.00001 -0.00005 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00001 -0.00001 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.875390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709371 5.285919 7.306063 2 9 0 -1.132021 7.888795 3.767573 3 9 0 3.824133 9.716016 3.925530 4 8 0 3.137198 5.681913 4.877132 5 1 0 3.382450 5.430047 3.960811 6 7 0 5.340641 7.387220 0.974983 7 7 0 4.515172 5.989814 2.530309 8 7 0 5.004564 7.109602 3.115712 9 7 0 2.011245 7.549449 8.469800 10 7 0 -0.426805 9.364358 15.448231 11 6 0 4.736949 6.207087 1.248154 12 6 0 5.486768 7.928386 2.170730 13 6 0 4.929784 7.268087 4.558627 14 6 0 3.523762 6.994305 5.055538 15 6 0 2.376784 8.047390 4.913054 16 6 0 1.038662 7.524834 4.553940 17 6 0 0.082889 8.355082 4.103195 18 6 0 0.275949 9.786774 4.206078 19 6 0 1.551942 10.216180 4.186410 20 6 0 2.586377 9.399773 4.374154 21 6 0 3.027506 7.622815 6.287179 22 6 0 2.277785 6.933936 7.357454 23 6 0 1.070720 5.488951 8.885076 24 6 0 1.324064 6.746122 9.352993 25 6 0 0.940344 7.292936 10.667588 26 6 0 0.255357 6.518255 11.610253 27 6 0 -0.098441 7.045795 12.839129 28 6 0 0.231051 8.369223 13.147858 29 6 0 0.915410 9.153000 12.215222 30 6 0 1.264194 8.615037 10.988322 31 6 0 -0.133059 8.920132 14.420683 32 1 0 4.453338 5.489563 0.491645 33 1 0 5.923078 8.890401 2.394959 34 1 0 0.834125 6.469450 4.670681 35 1 0 -0.580734 10.405329 4.467169 36 1 0 3.631595 8.428639 6.690253 37 1 0 0.555365 4.676018 9.373837 38 1 0 -0.006939 5.490352 11.388593 39 1 0 -0.628887 6.437779 13.562633 40 1 0 1.170546 10.178789 12.454893 41 1 0 1.794135 9.215704 10.260121 42 1 0 5.267068 8.269151 4.807776 43 1 0 5.591564 6.537590 5.030660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231576 0.000000 3 F 5.960368 5.284614 0.000000 4 O 2.845208 4.932310 4.201359 0.000000 5 H 3.743085 5.144243 4.308811 0.981443 0.000000 6 N 7.595010 7.067212 4.053247 4.794789 4.071880 7 N 5.583531 6.085043 4.038410 2.738831 1.908595 8 N 5.634108 6.220108 2.973654 2.937338 2.483214 9 N 2.563002 5.666235 5.350792 4.202705 5.167500 10 N 9.353706 11.794591 12.286854 11.747793 12.725960 11 C 6.834695 6.604576 4.507122 4.000562 3.130011 12 C 6.900943 6.808807 3.006543 4.229862 3.724814 13 C 4.674234 6.144634 2.759643 2.414697 2.475888 14 C 3.357896 4.912767 2.962237 1.379723 1.914498 15 C 3.714520 3.694453 2.419574 2.484956 2.961185 16 C 3.610648 2.337243 3.599309 2.811524 3.198950 17 C 4.724782 1.343901 3.985049 4.132023 4.411712 18 C 5.649983 2.403537 3.559961 5.048460 5.356452 19 C 5.836480 3.577122 2.341170 4.852805 5.129203 20 C 5.127283 4.059246 1.353999 3.791949 4.069805 21 C 2.869963 4.870403 3.254765 2.401534 3.216552 22 C 1.744046 5.042398 4.680734 2.908290 3.875456 23 C 1.715336 6.066313 7.074353 4.513444 5.440217 24 C 2.543733 6.207654 6.672928 4.945031 5.919851 25 C 3.989908 7.229104 7.722882 6.399292 7.376659 26 C 4.707319 8.081511 9.056313 7.371525 8.335279 27 C 6.081132 9.169082 10.097967 8.701893 9.672217 28 C 6.768956 9.490970 9.988765 9.169091 10.147508 29 C 6.299566 8.783676 8.803219 8.416196 9.385200 30 C 4.983998 7.642544 7.592659 7.032638 8.001068 31 C 8.198772 10.749433 11.244601 10.595282 11.573609 32 H 7.348954 6.905379 5.481821 4.582764 3.631178 33 H 7.407197 7.256838 2.725776 4.921048 4.569544 34 H 3.018616 2.587639 4.476113 2.442741 2.842224 35 H 6.285877 2.669512 4.491255 6.025093 6.380960 36 H 3.735086 5.614760 3.055831 3.328114 4.062448 37 H 2.445280 6.678278 8.109900 5.281859 6.153196 38 H 4.433346 8.068350 9.393118 7.233354 8.164774 39 H 6.777823 9.914725 11.110805 9.496981 10.454728 40 H 7.123269 9.274449 8.944592 9.028404 9.979604 41 H 4.916997 7.244050 6.670701 6.577847 7.518993 42 H 5.272412 6.494231 2.225722 3.351859 3.511359 43 H 4.670713 6.973359 3.800989 2.603779 2.692844 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202651 6.631717 6.149772 0.000000 10 N 15.705012 14.236692 13.662896 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436156 12 C 1.320615 2.198035 1.340119 7.204245 14.605629 13 C 3.609086 2.433097 1.453518 4.888181 12.315473 14 C 4.484012 2.892868 2.443153 3.775325 11.368034 15 C 4.972794 3.805759 3.318903 3.609987 10.981096 16 C 5.597758 4.305519 4.239021 4.034909 11.145269 17 C 6.194064 5.264371 5.171966 4.840955 11.401240 18 C 6.469075 5.932632 5.542198 5.118224 11.272015 19 C 5.715813 5.420847 4.766322 5.066543 11.466022 20 C 4.815672 4.329878 3.560364 4.530872 11.476746 21 C 5.798752 4.358201 3.772314 2.408735 9.944351 22 C 7.093835 5.403574 5.045648 1.298927 8.870311 23 C 9.187232 7.245563 7.168487 2.302758 7.767649 24 C 9.313160 7.569954 7.251337 1.377527 6.860950 25 C 10.645097 8.982919 8.578015 2.458231 5.386505 26 C 11.820498 10.043439 9.749969 3.742852 4.826564 27 C 13.055963 11.343382 10.981329 4.878061 3.505848 28 C 13.238245 11.693914 11.181102 5.072016 2.591290 29 C 12.208342 10.805627 10.183209 4.219054 3.506930 30 C 10.880805 9.433909 8.845038 2.834874 4.828224 31 C 14.597878 13.098619 12.548927 6.472234 1.157359 32 H 2.149889 2.100054 3.132747 8.594063 16.202756 33 H 2.148283 3.227061 2.129412 7.348761 14.523552 34 H 5.899930 4.285015 4.496698 4.121325 11.230584 35 H 7.507797 7.015444 6.624485 5.558368 11.031366 36 H 6.055552 4.902419 4.049969 2.562284 9.697853 37 H 10.039434 8.014987 8.054926 3.345665 7.735856 38 H 11.859089 9.958321 9.807023 4.102718 5.627155 39 H 13.963725 12.180894 11.888031 5.843205 3.487290 40 H 12.528802 11.279690 10.551773 4.847800 3.489255 41 H 10.106179 8.806839 8.110802 2.455360 5.645454 42 H 3.933639 3.308713 2.067980 4.952654 12.117712 43 H 4.151307 2.776767 2.082977 5.066579 12.358688 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072801 3.612204 1.516172 0.000000 15 C 4.731658 4.148073 2.692721 1.563601 0.000000 16 C 5.132446 5.062430 3.899586 2.590132 1.480742 17 C 5.867318 5.754860 4.988123 3.820769 2.452040 18 C 6.439254 5.894819 5.303420 4.366664 2.817584 19 C 5.903426 4.977934 4.498846 3.876072 2.431466 20 C 4.958838 3.928400 3.173275 2.670066 1.470810 21 C 5.506201 4.804841 2.594684 1.469092 1.578583 22 C 6.625659 6.179694 3.870167 2.618191 2.687875 23 C 8.501737 8.398498 6.064311 4.790498 4.901875 24 C 8.810605 8.385151 6.021595 4.834086 4.744953 25 C 10.213668 9.657659 7.296277 6.185332 5.978898 26 C 11.294007 10.883966 8.493406 7.339848 7.189657 27 C 12.587102 12.074282 9.690159 8.585295 8.363767 28 C 12.906623 12.178434 9.852181 8.844093 8.515852 29 C 11.981617 11.103550 8.848251 7.919882 7.528588 30 C 10.617397 9.800589 7.522752 6.552125 6.202335 31 C 14.303605 13.513969 11.208112 10.236556 9.871980 32 H 1.080547 3.136106 4.464358 4.894638 5.513930 33 H 3.149958 1.079869 2.880971 4.053465 4.430313 34 H 5.197554 5.479538 4.174303 2.767261 2.220008 35 H 7.501003 6.944312 6.341645 5.369185 3.808621 36 H 5.981099 4.911009 2.752454 2.177438 2.208697 37 H 9.265881 9.315653 7.002900 5.730056 5.880672 38 H 11.218141 11.004264 8.612782 7.405086 7.358884 39 H 13.434724 13.015322 10.614158 9.482872 9.297317 40 H 12.413084 11.377966 9.217107 8.392199 7.929515 41 H 9.946230 8.985042 6.792094 5.917255 5.504141 42 H 4.147775 2.668033 1.085340 2.173875 2.900691 43 H 3.891908 3.181901 1.092883 2.117785 3.553609 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448310 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639928 3.738552 4.072441 3.649119 2.647988 22 C 3.121583 4.174617 4.698639 4.621201 3.882739 23 C 4.785874 5.661882 6.402810 6.682495 6.159559 24 C 4.870191 5.629355 6.069172 6.227906 5.781362 25 C 6.118835 6.704822 6.957857 7.136182 6.837800 26 C 7.170657 7.730433 8.093544 8.394595 8.130063 27 C 8.376565 8.835364 9.065468 9.361873 9.187234 28 C 8.672984 9.045887 9.053557 9.244650 9.142619 29 C 7.833349 8.193580 8.059589 8.123876 8.020934 30 C 6.529983 6.990567 6.953304 6.993745 6.790523 31 C 10.033564 10.335205 10.259460 10.452718 10.419124 32 H 5.683712 6.352584 7.050788 6.664105 5.818003 33 H 5.512122 6.108392 5.997808 4.906508 3.912831 34 H 1.081342 2.107606 3.395888 3.845487 3.427114 35 H 3.305634 2.185494 1.088432 2.159377 3.324212 36 H 3.479080 4.392220 4.390447 3.713421 2.720276 37 H 5.619674 6.445029 7.273489 7.654800 7.171869 38 H 7.207280 7.828906 8.374234 8.754142 8.438674 39 H 9.225993 9.677997 9.978959 10.341465 10.175435 40 H 8.335822 8.617410 8.306439 8.277359 8.240740 41 H 5.999190 6.448006 6.267572 6.160323 5.941897 42 H 4.300913 5.232546 5.251333 4.240187 2.941503 43 H 4.683036 5.874433 6.284338 5.528411 4.201695 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889918 2.424586 0.000000 24 C 3.615180 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727504 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419865 28 C 7.446221 6.306975 5.212708 4.269676 2.795215 29 C 6.476428 5.511643 4.953711 3.761970 2.419841 30 C 5.118058 4.127549 3.772729 2.484095 1.398463 31 C 8.821910 7.723104 6.623068 5.703596 4.229146 32 H 6.338137 7.345651 9.049409 9.481286 10.915269 33 H 5.014029 6.460827 8.788451 8.611800 9.788561 34 H 2.958756 3.085231 4.333415 4.715997 6.054115 35 H 4.906548 5.345600 6.812927 6.394476 7.102525 36 H 1.084779 2.124170 4.474048 3.904581 4.934760 37 H 4.931790 3.482919 1.079508 2.208317 2.944531 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870163 5.066406 4.650823 3.402214 40 H 6.929791 6.143201 5.894755 4.629099 3.402293 41 H 4.454523 3.723688 4.037669 2.672580 2.142901 42 H 2.760801 4.149635 6.477903 6.206924 7.349213 43 H 3.054659 4.068439 6.032760 6.077631 7.347064 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251450 13.649172 12.782017 11.406992 33 H 11.075729 12.195981 12.177670 11.026480 9.778901 34 H 6.963836 8.241687 8.708350 8.008005 6.685887 35 H 8.175086 9.033758 8.953160 7.989937 7.009589 36 H 6.265377 7.323531 7.298486 6.199003 4.910471 37 H 2.912971 4.248713 5.290386 5.314741 4.315654 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628822 9.735909 9.743123 8.636456 7.371688 43 H 8.471512 9.675052 9.898428 8.962406 7.650859 31 32 33 34 35 31 C 0.000000 32 H 15.060609 0.000000 33 H 13.464610 4.165145 0.000000 34 H 10.099694 5.614555 6.077611 0.000000 35 H 10.073661 8.081548 6.992040 4.187408 0.000000 36 H 8.612417 6.909137 4.890160 3.967737 5.156852 37 H 6.630014 9.733930 9.761050 5.041208 7.628309 38 H 4.579614 11.774445 11.296499 6.840786 8.508369 39 H 2.672858 14.056274 13.178032 9.011560 9.923267 40 H 2.673562 13.262159 11.200392 8.629387 8.180588 41 H 4.594748 10.787892 8.889025 6.301220 6.372872 42 H 11.045050 5.197812 2.576429 4.786304 6.235067 43 H 11.252570 4.795475 3.548597 4.771525 7.305764 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629243 2.244675 0.000000 39 H 8.327355 4.695984 2.451711 0.000000 40 H 6.507754 6.336548 4.950243 4.296534 0.000000 41 H 4.091417 4.788403 4.289005 4.949190 2.476574 42 H 2.498785 7.480619 8.879416 10.712783 8.882939 43 H 3.189325 6.905934 8.535997 10.559286 9.376724 41 42 43 41 H 0.000000 42 H 6.533399 0.000000 43 H 6.995715 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194859 0.0637211 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8974841633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000020 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1949 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3258 1784. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001072 0.000000348 -0.000000492 2 9 0.000000414 0.000001885 -0.000000468 3 9 0.000001178 -0.000000258 0.000000637 4 8 -0.000000848 -0.000000052 0.000000194 5 1 -0.000000417 -0.000000220 -0.000000390 6 7 0.000000651 -0.000000606 0.000000436 7 7 0.000000018 -0.000000453 0.000000062 8 7 0.000000513 -0.000000664 0.000000300 9 7 -0.000000245 -0.000000252 -0.000000071 10 7 -0.000000148 -0.000000700 -0.000001023 11 6 0.000000149 -0.000000093 0.000000033 12 6 0.000000760 -0.000000583 0.000000675 13 6 -0.000000006 -0.000000897 0.000000421 14 6 0.000000399 0.000000216 -0.000000015 15 6 0.000000135 -0.000000110 -0.000000112 16 6 0.000000354 0.000000780 -0.000000135 17 6 0.000000890 0.000001773 -0.000000062 18 6 0.000001178 0.000000878 -0.000000005 19 6 0.000001512 0.000000848 0.000000341 20 6 0.000001559 0.000000350 0.000000447 21 6 -0.000000023 -0.000000485 0.000000446 22 6 -0.000000269 -0.000000139 -0.000000229 23 6 -0.000001248 0.000000141 -0.000000400 24 6 -0.000000687 0.000000014 -0.000000302 25 6 -0.000000703 -0.000000048 -0.000000194 26 6 -0.000001165 0.000000141 -0.000000322 27 6 -0.000000976 0.000000123 -0.000000579 28 6 -0.000000561 -0.000000179 -0.000000110 29 6 -0.000000129 -0.000000480 0.000000094 30 6 -0.000000104 -0.000000193 0.000000090 31 6 -0.000000694 0.000000310 0.000000778 32 1 0.000000012 0.000000044 -0.000000052 33 1 0.000001231 -0.000000923 0.000000643 34 1 -0.000000170 0.000000959 -0.000000379 35 1 0.000001612 0.000001688 0.000000071 36 1 0.000000403 -0.000000572 0.000000234 37 1 -0.000001598 0.000000224 -0.000000697 38 1 -0.000001583 0.000000194 -0.000000651 39 1 -0.000001456 0.000000133 -0.000000561 40 1 0.000000387 -0.000000437 0.000000287 41 1 0.000000262 -0.000000367 0.000000213 42 1 0.000000670 -0.000001073 0.000000541 43 1 -0.000000183 -0.000001265 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001086 RMS 0.000000095 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 46 DE= 3.27D-11 DEPred=-2.88D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00197 0.00300 0.00473 0.01006 Eigenvalues --- 0.01252 0.01491 0.01548 0.01572 0.01820 Eigenvalues --- 0.01883 0.01921 0.01970 0.02071 0.02107 Eigenvalues --- 0.02123 0.02170 0.02180 0.02210 0.02221 Eigenvalues --- 0.02234 0.02244 0.02250 0.02281 0.02413 Eigenvalues --- 0.02461 0.02531 0.02569 0.02605 0.02632 Eigenvalues --- 0.02885 0.03606 0.04315 0.05267 0.05686 Eigenvalues --- 0.05761 0.05896 0.06536 0.06617 0.07479 Eigenvalues --- 0.08379 0.08599 0.09222 0.10212 0.12338 Eigenvalues --- 0.13106 0.14850 0.15740 0.15870 0.15982 Eigenvalues --- 0.15996 0.16001 0.16007 0.16027 0.16146 Eigenvalues --- 0.16522 0.17665 0.19836 0.20390 0.21023 Eigenvalues --- 0.22030 0.22455 0.22832 0.22941 0.23990 Eigenvalues --- 0.24017 0.24299 0.24409 0.24543 0.25006 Eigenvalues --- 0.25313 0.25792 0.25972 0.27248 0.28383 Eigenvalues --- 0.29451 0.30090 0.30850 0.31922 0.32591 Eigenvalues --- 0.33249 0.34216 0.34414 0.35008 0.35157 Eigenvalues --- 0.35297 0.35337 0.35416 0.35442 0.35475 Eigenvalues --- 0.35577 0.35674 0.35763 0.35857 0.35953 Eigenvalues --- 0.36049 0.36227 0.36934 0.40649 0.42295 Eigenvalues --- 0.42765 0.43901 0.44297 0.46075 0.46540 Eigenvalues --- 0.46893 0.48095 0.48404 0.49469 0.50138 Eigenvalues --- 0.51009 0.51661 0.52296 0.52836 0.53349 Eigenvalues --- 0.55769 0.56295 0.57115 0.58877 0.60843 Eigenvalues --- 0.65024 0.67451 1.32360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.92158515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.18995277D-04 Quartic linear search produced a step of -0.78677. Iteration 1 RMS(Cart)= 0.00006275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 -0.00000 0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 -0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R47 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 0.00000 1.79663 A4 1.79575 0.00000 -0.00000 0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 -0.00000 0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90624 0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 -0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 -0.00000 0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 -0.00000 0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 -0.00000 0.00000 2.12795 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 -0.00000 0.00000 2.03456 A27 2.15092 -0.00000 -0.00000 0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 -0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 -0.00000 0.00000 2.08141 A30 2.10308 -0.00000 -0.00000 0.00000 -0.00000 2.10308 A31 2.10137 -0.00000 -0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 0.00000 -0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 -0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 -0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 -0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 -0.00000 0.00000 -0.00000 2.13981 A41 2.05604 0.00000 -0.00000 0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 -0.00000 0.00000 0.00000 2.11815 A43 2.10004 -0.00000 0.00000 -0.00000 0.00000 2.10005 A44 2.18873 0.00000 0.00000 -0.00000 0.00000 2.18873 A45 2.02774 -0.00000 -0.00000 0.00000 -0.00000 2.02774 A46 2.14945 -0.00000 0.00000 -0.00000 0.00000 2.14946 A47 1.93179 0.00000 -0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 -0.00000 0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 -0.00000 0.00000 -0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 0.00000 2.19534 A51 2.09858 0.00000 -0.00000 0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 -0.00000 0.00000 -0.00000 1.93417 A53 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 -0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 0.00000 -0.00000 0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 -0.00000 0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A64 2.09069 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 -0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 -0.00000 0.00000 -0.00000 2.10867 A74 2.07562 0.00000 -0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 -0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 0.00000 -0.00000 0.00000 0.00000 -0.00877 D4 3.13852 0.00000 0.00001 0.00000 0.00001 3.13853 D5 -0.81121 -0.00000 0.00001 -0.00000 0.00001 -0.81120 D6 1.74056 0.00000 0.00001 -0.00000 0.00001 1.74057 D7 2.96187 0.00000 0.00001 -0.00000 0.00001 2.96187 D8 -0.00839 -0.00000 -0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 0.00000 -0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 -0.00000 0.00000 0.00811 D11 -3.12961 0.00000 -0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D13 3.12701 -0.00000 -0.00001 -0.00000 -0.00001 3.12700 D14 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D15 -3.13702 -0.00000 -0.00000 0.00000 -0.00000 -3.13702 D16 -0.00558 0.00000 -0.00000 0.00000 -0.00000 -0.00558 D17 3.13232 0.00000 -0.00000 -0.00000 -0.00000 3.13232 D18 -3.13020 0.00000 0.00001 0.00000 0.00001 -3.13019 D19 0.00770 0.00000 0.00001 -0.00000 0.00001 0.00771 D20 -0.87465 -0.00000 -0.00002 0.00000 -0.00001 -0.87467 D21 -3.02938 -0.00000 -0.00002 0.00000 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-0.04135 D40 -2.56470 -0.00000 -0.00001 0.00000 -0.00001 -2.56471 D41 2.45217 0.00000 -0.00001 0.00000 -0.00001 2.45217 D42 -0.07119 -0.00000 -0.00001 0.00000 -0.00001 -0.07119 D43 0.09875 0.00000 0.00001 0.00000 0.00001 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35804 0.00000 0.00001 -0.00000 0.00001 -2.35803 D46 0.21264 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 -0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 -0.00000 -0.00000 -0.00000 -0.82278 D53 0.05475 0.00000 -0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 -0.00000 0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 -0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 -0.00000 0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 -0.00001 0.00000 -0.00001 1.21946 D58 -2.06357 -0.00000 -0.00000 0.00000 -0.00000 -2.06358 D59 -0.20725 -0.00000 -0.00000 0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 -0.00000 0.00000 -0.00000 -2.56195 D61 2.31572 -0.00000 -0.00000 0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 -0.00000 0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92504 0.00000 0.00000 -0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 -0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 -0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75119 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10407 -0.00000 -0.00003 0.00001 -0.00002 -0.10409 D76 3.01148 -0.00000 -0.00003 0.00001 -0.00002 3.01146 D77 1.23213 -0.00000 -0.00003 0.00001 -0.00002 1.23211 D78 -1.93550 -0.00000 -0.00003 0.00001 -0.00002 -1.93552 D79 -2.69907 -0.00000 -0.00003 0.00001 -0.00002 -2.69910 D80 0.41648 -0.00000 -0.00003 0.00001 -0.00002 0.41646 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D82 -3.13553 0.00000 0.00001 -0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 -0.00001 -0.00000 -0.00001 3.14149 D84 -0.00025 -0.00000 -0.00000 -0.00000 -0.00001 -0.00026 D85 -3.12843 -0.00000 -0.00006 -0.00002 -0.00009 -3.12852 D86 0.01320 -0.00000 -0.00007 -0.00002 -0.00009 0.01311 D87 0.01333 -0.00000 -0.00007 -0.00002 -0.00009 0.01323 D88 -3.12823 -0.00000 -0.00007 -0.00002 -0.00009 -3.12832 D89 -3.14097 -0.00000 -0.00001 0.00000 -0.00001 -3.14097 D90 0.00155 -0.00000 -0.00001 -0.00000 -0.00001 0.00154 D91 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 0.00000 -0.00001 -0.00000 -0.00001 -3.14009 D93 3.14133 0.00000 0.00001 -0.00000 0.00000 3.14133 D94 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00001 0.00000 0.00001 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00001 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.401821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709358 5.285931 7.306060 2 9 0 -1.132024 7.888732 3.767525 3 9 0 3.824101 9.716030 3.925529 4 8 0 3.137214 5.681920 4.877145 5 1 0 3.382483 5.430046 3.960831 6 7 0 5.340640 7.387230 0.974994 7 7 0 4.515213 5.989812 2.530331 8 7 0 5.004573 7.109618 3.115725 9 7 0 2.011235 7.549459 8.469800 10 7 0 -0.426750 9.364342 15.448259 11 6 0 4.736983 6.207082 1.248174 12 6 0 5.486753 7.928409 2.170737 13 6 0 4.929782 7.268115 4.558639 14 6 0 3.523760 6.994320 5.055542 15 6 0 2.376766 8.047386 4.913041 16 6 0 1.038656 7.524808 4.553917 17 6 0 0.082875 8.355039 4.103157 18 6 0 0.275912 9.786734 4.206033 19 6 0 1.551899 10.216161 4.186377 20 6 0 2.586344 9.399770 4.374137 21 6 0 3.027485 7.622831 6.287174 22 6 0 2.277771 6.933949 7.357452 23 6 0 1.070713 5.488960 8.885076 24 6 0 1.324056 6.746131 9.352993 25 6 0 0.940345 7.292941 10.667592 26 6 0 0.255270 6.518291 11.610218 27 6 0 -0.098514 7.045826 12.839101 28 6 0 0.231079 8.369218 13.147874 29 6 0 0.915523 9.152965 12.215276 30 6 0 1.264294 8.615007 10.988370 31 6 0 -0.133016 8.920121 14.420706 32 1 0 4.453393 5.489544 0.491670 33 1 0 5.923035 8.890439 2.394957 34 1 0 0.834134 6.469421 4.670661 35 1 0 -0.580782 10.405278 4.467111 36 1 0 3.631558 8.428670 6.690245 37 1 0 0.555368 4.676022 9.373839 38 1 0 -0.007112 5.490418 11.388520 39 1 0 -0.629029 6.437833 13.562573 40 1 0 1.170737 10.178727 12.454981 41 1 0 1.794300 9.215652 10.260198 42 1 0 5.267053 8.269184 4.807781 43 1 0 5.591566 6.537628 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960362 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144247 4.308821 0.981443 0.000000 6 N 7.595003 7.067186 4.053253 4.794784 4.071876 7 N 5.583535 6.085050 4.038430 2.738835 1.908598 8 N 5.634109 6.220104 2.973665 2.937338 2.483213 9 N 2.563002 5.666266 5.350787 4.202701 5.167498 10 N 9.353705 11.794676 12.286853 11.747788 12.725956 11 C 6.834692 6.604568 4.507138 4.000561 3.130010 12 C 6.900938 6.808782 3.006542 4.229858 3.724810 13 C 4.674239 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962237 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961189 16 C 3.610638 2.337243 3.599310 2.811522 3.198954 17 C 4.724770 1.343901 3.985050 4.132022 4.411718 18 C 5.649970 2.403536 3.559962 5.048459 5.356458 19 C 5.836470 3.577122 2.341170 4.852806 5.129211 20 C 5.127275 4.059246 1.353999 3.791950 4.069812 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042408 4.680728 2.908288 3.875455 23 C 1.715336 6.066323 7.074347 4.513443 5.440215 24 C 2.543733 6.207682 6.672923 4.945028 5.919849 25 C 3.989908 7.229150 7.722877 6.399289 7.376657 26 C 4.707320 8.081492 9.056299 7.371525 8.335279 27 C 6.081132 9.169085 10.097954 8.701891 9.672216 28 C 6.768956 9.491041 9.988762 9.169087 10.147505 29 C 6.299566 8.783805 8.803226 8.416188 9.385195 30 C 4.983998 7.642670 7.592667 7.032631 8.001063 31 C 8.198772 10.749513 11.244599 10.595277 11.573606 32 H 7.348952 6.905375 5.481841 4.582764 3.631179 33 H 7.407191 7.256805 2.725761 4.921041 4.569539 34 H 3.018608 2.587638 4.476114 2.442739 2.842226 35 H 6.285864 2.669511 4.491255 6.025092 6.380966 36 H 3.735089 5.614761 3.055819 3.328114 4.062448 37 H 2.445280 6.678290 8.109895 5.281857 6.153194 38 H 4.433347 8.068265 9.393096 7.233358 8.164776 39 H 6.777824 9.914690 11.110787 9.496981 10.454728 40 H 7.123268 9.274625 8.944607 9.028394 9.979599 41 H 4.916996 7.244231 6.670720 6.577836 7.518987 42 H 5.272417 6.494233 2.225723 3.351859 3.511358 43 H 4.670721 6.973357 3.800991 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149769 0.000000 10 N 15.705005 14.236690 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204237 14.605616 13 C 3.609086 2.433097 1.453518 4.888175 12.315455 14 C 4.484006 2.892872 2.443153 3.775323 11.368030 15 C 4.972783 3.805769 3.318904 3.609997 10.981116 16 C 5.597739 4.305527 4.239018 4.034930 11.145313 17 C 6.194042 5.264381 5.171964 4.840981 11.401305 18 C 6.469057 5.932645 5.542198 5.118247 11.272081 19 C 5.715802 5.420862 4.766326 5.066557 11.466065 20 C 4.815666 4.329893 3.560369 4.530878 11.476767 21 C 5.798746 4.358206 3.772315 2.408735 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187225 7.245565 7.168487 2.302758 7.767649 24 C 9.313154 7.569955 7.251334 1.377527 6.860949 25 C 10.645091 8.982920 8.578011 2.458231 5.386504 26 C 11.820492 10.043444 9.749973 3.742853 4.826564 27 C 13.055956 11.343385 10.981330 4.878061 3.505847 28 C 13.238238 11.693914 11.181094 5.072015 2.591290 29 C 12.208334 10.805622 10.183194 4.219053 3.506930 30 C 10.880797 9.433904 8.845023 2.834873 4.828224 31 C 14.597871 13.098617 12.548918 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202760 33 H 2.148282 3.227062 2.129413 7.348749 14.523534 34 H 5.899909 4.285019 4.496693 4.121348 11.230629 35 H 7.507779 7.015456 6.624486 5.558396 11.031450 36 H 6.055548 4.902424 4.049971 2.562279 9.697843 37 H 10.039427 8.014988 8.054925 3.345665 7.735857 38 H 11.859085 9.958330 9.807036 4.102719 5.627155 39 H 13.963720 12.180900 11.888037 5.843205 3.487289 40 H 12.528793 11.279682 10.551751 4.847799 3.489255 41 H 10.106170 8.806830 8.110779 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117695 43 H 4.151312 2.776760 2.082977 5.066568 12.358656 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731658 4.148061 2.692723 1.563602 0.000000 16 C 5.132442 5.062411 3.899586 2.590132 1.480742 17 C 5.867313 5.754838 4.988123 3.820770 2.452039 18 C 6.439254 5.894800 5.303421 4.366664 2.817584 19 C 5.903432 4.977920 4.498849 3.876073 2.431467 20 C 4.958845 3.928390 3.173278 2.670066 1.470810 21 C 5.506201 4.804835 2.594685 1.469092 1.578583 22 C 6.625657 6.179687 3.870166 2.618190 2.687878 23 C 8.501735 8.398492 6.064311 4.790498 4.901875 24 C 8.810604 8.385144 6.021591 4.834085 4.744959 25 C 10.213667 9.657650 7.296269 6.185330 5.978909 26 C 11.294005 10.883963 8.493413 7.339850 7.189649 27 C 12.587101 12.074277 9.690162 8.585296 8.363765 28 C 12.906621 12.178422 9.852168 8.844090 8.515869 29 C 11.981615 11.103533 8.848222 7.919876 7.528624 30 C 10.617395 9.800573 7.522723 6.552118 6.202371 31 C 14.303603 13.513957 11.208096 10.236553 9.871999 32 H 1.080547 3.136106 4.464358 4.894640 5.513933 33 H 3.149958 1.079869 2.880973 4.053456 4.430294 34 H 5.197545 5.479520 4.174302 2.767262 2.220008 35 H 7.501002 6.944293 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752457 2.177437 2.208696 37 H 9.265877 9.315646 7.002899 5.730056 5.880672 38 H 11.218140 11.004267 8.612805 7.405092 7.358858 39 H 13.434722 13.015320 10.614169 9.482875 9.297305 40 H 12.413082 11.377944 9.217066 8.392191 7.929564 41 H 9.946228 8.985020 6.792049 5.917245 5.504198 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072442 3.649118 2.647986 22 C 3.121591 4.174625 4.698645 4.621204 3.882739 23 C 4.785880 5.661888 6.402813 6.682495 6.159557 24 C 4.870208 5.629378 6.069191 6.227917 5.781365 25 C 6.118861 6.704858 6.957890 7.136201 6.837808 26 C 7.170646 7.730415 8.093522 8.394576 8.130049 27 C 8.376566 8.835364 9.065464 9.361865 9.187227 28 C 8.673022 9.045942 9.053612 9.244685 9.142635 29 C 7.833421 8.193684 8.059699 8.123952 8.020974 30 C 6.530056 6.990671 6.953412 6.993820 6.790563 31 C 10.033606 10.335267 10.259522 10.452758 10.419143 32 H 5.683711 6.352584 7.050793 6.664115 5.818014 33 H 5.512096 6.108360 5.997777 4.906480 3.912809 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392220 4.390445 3.713417 2.720269 37 H 5.619680 6.445037 7.273493 7.654801 7.171868 38 H 7.207231 7.828836 8.374161 8.754087 8.438639 39 H 9.225974 9.677967 9.978923 10.341435 10.175415 40 H 8.335919 8.617555 8.306595 8.277470 8.240799 41 H 5.999299 6.448161 6.267739 6.160445 5.941965 42 H 4.300916 5.232549 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338138 7.345651 9.049408 9.481287 10.915271 33 H 5.014019 6.460817 8.788443 8.611790 9.788549 34 H 2.958760 3.085242 4.333425 4.716018 6.054143 35 H 4.906550 5.345607 6.812931 6.394498 7.102565 36 H 1.084779 2.124169 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206920 7.349206 43 H 3.054660 4.068436 6.032759 6.077623 7.347049 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929152 13.251450 13.649174 12.782023 11.406997 33 H 11.075724 12.195974 12.177654 11.026457 9.778879 34 H 6.963830 8.241692 8.708390 8.008074 6.685957 35 H 8.175061 9.033754 8.953229 7.990074 7.009721 36 H 6.265381 7.323532 7.298477 6.198985 4.910452 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628832 9.735913 9.743110 8.636426 7.371658 43 H 8.471525 9.675056 9.898402 8.962353 7.650807 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464593 4.165145 0.000000 34 H 10.099737 5.614549 6.077587 0.000000 35 H 10.073740 8.081552 6.992009 4.187408 0.000000 36 H 8.612408 6.909139 4.890153 3.967740 5.156852 37 H 6.630016 9.733927 9.761042 5.041218 7.628315 38 H 4.579614 11.774440 11.296502 6.840744 8.508281 39 H 2.672858 14.056272 13.178030 9.011546 9.923224 40 H 2.673562 13.262167 11.200362 8.629478 8.180783 41 H 4.594748 10.787900 8.888995 6.301319 6.373074 42 H 11.045034 5.197813 2.576430 4.786305 6.235072 43 H 11.252541 4.795471 3.548609 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629256 2.244675 0.000000 39 H 8.327360 4.695985 2.451711 0.000000 40 H 6.507728 6.336551 4.950243 4.296534 0.000000 41 H 4.091384 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879441 10.712797 8.882895 43 H 3.189329 6.905932 8.536039 10.559306 9.376650 41 42 43 41 H 0.000000 42 H 6.533350 0.000000 43 H 6.995633 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967993714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000048 -0.000033 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. B after Tr= 0.000044 -0.000037 0.000023 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3365. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1764 1231. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001021 0.000000181 -0.000000436 2 9 0.000000496 0.000001940 -0.000000451 3 9 0.000001368 -0.000000264 0.000000563 4 8 -0.000000616 -0.000000122 -0.000000049 5 1 -0.000000525 -0.000000121 -0.000000297 6 7 0.000000701 -0.000000518 0.000000456 7 7 -0.000000094 -0.000000370 0.000000083 8 7 0.000000353 -0.000000623 0.000000367 9 7 -0.000000227 -0.000000207 -0.000000057 10 7 -0.000000397 -0.000000254 -0.000000092 11 6 0.000000214 -0.000000169 0.000000059 12 6 0.000000812 -0.000000654 0.000000503 13 6 0.000000179 -0.000000879 0.000000337 14 6 0.000000090 -0.000000025 0.000000098 15 6 0.000000294 0.000000041 -0.000000009 16 6 0.000000328 0.000000868 -0.000000155 17 6 0.000000870 0.000001429 -0.000000087 18 6 0.000001262 0.000001161 0.000000051 19 6 0.000001510 0.000000826 0.000000324 20 6 0.000001279 0.000000199 0.000000453 21 6 0.000000105 -0.000000354 0.000000231 22 6 -0.000000409 -0.000000096 -0.000000125 23 6 -0.000001310 0.000000152 -0.000000505 24 6 -0.000000658 -0.000000002 -0.000000249 25 6 -0.000000694 -0.000000071 -0.000000221 26 6 -0.000001130 0.000000066 -0.000000370 27 6 -0.000001058 0.000000059 -0.000000452 28 6 -0.000000524 -0.000000142 -0.000000135 29 6 -0.000000078 -0.000000362 0.000000077 30 6 -0.000000153 -0.000000180 0.000000052 31 6 -0.000000473 -0.000000192 -0.000000133 32 1 -0.000000009 0.000000030 -0.000000004 33 1 0.000001217 -0.000000933 0.000000721 34 1 -0.000000164 0.000001001 -0.000000369 35 1 0.000001592 0.000001621 0.000000068 36 1 0.000000448 -0.000000635 0.000000312 37 1 -0.000001628 0.000000295 -0.000000685 38 1 -0.000001528 0.000000223 -0.000000636 39 1 -0.000001423 0.000000143 -0.000000573 40 1 0.000000363 -0.000000452 0.000000271 41 1 0.000000243 -0.000000379 0.000000214 42 1 0.000000596 -0.000001031 0.000000542 43 1 -0.000000200 -0.000001198 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 47 DE= -2.41D-11 DEPred=-1.40D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00247 0.00275 0.00453 0.00992 Eigenvalues --- 0.01263 0.01490 0.01547 0.01555 0.01819 Eigenvalues --- 0.01881 0.01923 0.01968 0.02074 0.02107 Eigenvalues --- 0.02124 0.02170 0.02180 0.02210 0.02218 Eigenvalues --- 0.02234 0.02240 0.02249 0.02276 0.02411 Eigenvalues --- 0.02459 0.02531 0.02569 0.02605 0.02632 Eigenvalues --- 0.02877 0.03636 0.04417 0.05280 0.05690 Eigenvalues --- 0.05757 0.05892 0.06551 0.06629 0.07483 Eigenvalues --- 0.08404 0.08553 0.09216 0.10247 0.12378 Eigenvalues --- 0.13051 0.14838 0.15728 0.15866 0.15983 Eigenvalues --- 0.15997 0.16001 0.16008 0.16024 0.16143 Eigenvalues --- 0.16528 0.17688 0.19863 0.20374 0.21001 Eigenvalues --- 0.22028 0.22424 0.22806 0.22942 0.23993 Eigenvalues --- 0.24027 0.24296 0.24389 0.24558 0.25004 Eigenvalues --- 0.25330 0.25783 0.25979 0.27153 0.28375 Eigenvalues --- 0.29383 0.30131 0.30756 0.31913 0.32637 Eigenvalues --- 0.33253 0.34231 0.34405 0.35008 0.35156 Eigenvalues --- 0.35298 0.35336 0.35418 0.35445 0.35475 Eigenvalues --- 0.35576 0.35676 0.35754 0.35831 0.35955 Eigenvalues --- 0.36030 0.36216 0.36923 0.40609 0.42297 Eigenvalues --- 0.42765 0.43951 0.44231 0.46078 0.46531 Eigenvalues --- 0.46850 0.47866 0.48357 0.49402 0.50137 Eigenvalues --- 0.51035 0.51534 0.52293 0.52959 0.53408 Eigenvalues --- 0.55635 0.56309 0.57148 0.58898 0.60862 Eigenvalues --- 0.64999 0.67493 1.32317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.74507075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45602 0.54398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 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0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 -0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 -0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 -0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 -0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 -0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 -0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 -0.00000 -0.00000 -0.00000 2.11815 A43 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A44 2.18873 0.00000 -0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 -0.00000 0.00000 0.00000 2.14946 A47 1.93179 0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 -0.00000 -0.00000 0.00000 0.00000 2.19534 A51 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A54 2.24837 0.00000 -0.00000 0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 -0.00000 0.00000 2.07732 A57 2.21277 -0.00000 -0.00000 0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 -0.00000 0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 -0.00000 0.00000 -0.00000 2.10110 A63 2.07316 0.00000 0.00000 -0.00000 0.00000 2.07316 A64 2.09070 0.00000 -0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 0.00000 -0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 -0.00000 0.00000 2.09314 A68 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A71 2.09273 0.00000 0.00000 -0.00000 0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 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D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 -0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 -0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 -0.00000 0.00000 0.00000 2.67858 D73 2.75119 -0.00000 -0.00000 0.00000 0.00000 2.75119 D74 -0.24384 0.00000 -0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 0.00000 0.00001 -0.00002 -0.00000 -0.10409 D76 3.01146 -0.00000 0.00001 -0.00002 -0.00000 3.01146 D77 1.23211 0.00000 0.00001 -0.00001 -0.00000 1.23211 D78 -1.93552 -0.00000 0.00001 -0.00001 -0.00000 -1.93553 D79 -2.69910 0.00000 0.00001 -0.00001 -0.00000 -2.69910 D80 0.41646 -0.00000 0.00001 -0.00002 -0.00000 0.41645 D81 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 -0.00000 0.00000 0.00000 -3.13552 D83 3.14149 -0.00000 0.00001 -0.00000 0.00001 3.14150 D84 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12852 0.00000 0.00005 0.00001 0.00006 -3.12846 D86 0.01311 0.00000 0.00005 0.00001 0.00006 0.01317 D87 0.01323 0.00000 0.00005 0.00001 0.00006 0.01329 D88 -3.12832 0.00000 0.00005 0.00001 0.00006 -3.12826 D89 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D90 0.00154 -0.00000 0.00001 -0.00000 0.00001 0.00155 D91 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14009 0.00000 0.00001 0.00000 0.00001 -3.14008 D93 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 D95 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 -0.00000 -0.00000 -0.00001 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.661667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709334 5.285936 7.306051 2 9 0 -1.132018 7.888761 3.767512 3 9 0 3.824118 9.716028 3.925539 4 8 0 3.137201 5.681919 4.877142 5 1 0 3.382472 5.430044 3.960828 6 7 0 5.340644 7.387223 0.974998 7 7 0 4.515213 5.989804 2.530332 8 7 0 5.004575 7.109608 3.115729 9 7 0 2.011230 7.549457 8.469799 10 7 0 -0.426740 9.364337 15.448265 11 6 0 4.736984 6.207076 1.248176 12 6 0 5.486757 7.928400 2.170742 13 6 0 4.929781 7.268103 4.558643 14 6 0 3.523755 6.994316 5.055542 15 6 0 2.376769 8.047390 4.913040 16 6 0 1.038657 7.524821 4.553910 17 6 0 0.082883 8.355059 4.103150 18 6 0 0.275929 9.786753 4.206029 19 6 0 1.551918 10.216172 4.186379 20 6 0 2.586358 9.399774 4.374141 21 6 0 3.027482 7.622828 6.287174 22 6 0 2.277760 6.933948 7.357449 23 6 0 1.070691 5.488964 8.885068 24 6 0 1.324046 6.746131 9.352990 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255321 6.518271 11.610242 27 6 0 -0.098460 7.045804 12.839126 28 6 0 0.231082 8.369215 13.147877 29 6 0 0.915472 9.152980 12.215255 30 6 0 1.264240 8.615023 10.988347 31 6 0 -0.133010 8.920117 14.420710 32 1 0 4.453394 5.489540 0.491671 33 1 0 5.923040 8.890429 2.394965 34 1 0 0.834127 6.469436 4.670652 35 1 0 -0.580763 10.405302 4.467105 36 1 0 3.631559 8.428661 6.690248 37 1 0 0.555335 4.676030 9.373827 38 1 0 -0.007015 5.490381 11.388564 39 1 0 -0.628931 6.437796 13.562618 40 1 0 1.170647 10.178756 12.454943 41 1 0 1.794205 9.215682 10.260157 42 1 0 5.267058 8.269169 4.807788 43 1 0 5.591560 6.537611 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308823 0.981443 0.000000 6 N 7.595002 7.067180 4.053254 4.794783 4.071875 7 N 5.583537 6.085053 4.038436 2.738836 1.908599 8 N 5.634110 6.220103 2.973667 2.937338 2.483213 9 N 2.563002 5.666272 5.350785 4.202701 5.167499 10 N 9.353705 11.794690 12.286850 11.747788 12.725956 11 C 6.834692 6.604567 4.507143 4.000561 3.130010 12 C 6.900938 6.808776 3.006541 4.229856 3.724809 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610636 2.337243 3.599310 2.811522 3.198955 17 C 4.724769 1.343901 3.985050 4.132022 4.411719 18 C 5.649969 2.403536 3.559962 5.048459 5.356459 19 C 5.836469 3.577123 2.341170 4.852806 5.129213 20 C 5.127274 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042410 4.680726 2.908288 3.875455 23 C 1.715336 6.066327 7.074345 4.513443 5.440216 24 C 2.543732 6.207690 6.672921 4.945028 5.919850 25 C 3.989908 7.229161 7.722876 6.399289 7.376657 26 C 4.707320 8.081544 9.056303 7.371523 8.335278 27 C 6.081132 9.169132 10.097958 8.701890 9.672216 28 C 6.768956 9.491054 9.988760 9.169086 10.147505 29 C 6.299566 8.783782 8.803217 8.416190 9.385196 30 C 4.983998 7.642641 7.592658 7.032632 8.001065 31 C 8.198772 10.749527 11.244596 10.595277 11.573606 32 H 7.348953 6.905377 5.481847 4.582764 3.631179 33 H 7.407190 7.256795 2.725756 4.921040 4.569537 34 H 3.018607 2.587638 4.476115 2.442738 2.842226 35 H 6.285863 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281858 6.153195 38 H 4.433347 8.068351 9.393105 7.233354 8.164774 39 H 6.777824 9.914761 11.110794 9.496979 10.454726 40 H 7.123268 9.274577 8.944594 9.028396 9.979600 41 H 4.916996 7.244166 6.670704 6.577840 7.518990 42 H 5.272419 6.494232 2.225722 3.351859 3.511358 43 H 4.670724 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631720 6.149768 0.000000 10 N 15.705003 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315453 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972781 3.805772 3.318905 3.609999 10.981119 16 C 5.597735 4.305530 4.239018 4.034934 11.145320 17 C 6.194037 5.264384 5.171963 4.840986 11.401315 18 C 6.469053 5.932648 5.542198 5.118252 11.272091 19 C 5.715799 5.420867 4.766327 5.066560 11.466071 20 C 4.815665 4.329898 3.560370 4.530879 11.476769 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569956 7.251334 1.377527 6.860949 25 C 10.645089 8.982921 8.578010 2.458231 5.386504 26 C 11.820490 10.043442 9.749967 3.742852 4.826564 27 C 13.055954 11.343383 10.981325 4.878061 3.505847 28 C 13.238236 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805626 10.183197 4.219053 3.506930 30 C 10.880796 9.433908 8.845027 2.834874 4.828224 31 C 14.597870 13.098618 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348746 14.523530 34 H 5.899905 4.285021 4.496692 4.121352 11.230636 35 H 7.507774 7.015460 6.624486 5.558403 11.031464 36 H 6.055546 4.902425 4.049971 2.562278 9.697842 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859082 9.958326 9.807025 4.102719 5.627155 39 H 13.963717 12.180897 11.888028 5.843205 3.487289 40 H 12.528793 11.279687 10.551758 4.847800 3.489255 41 H 10.106170 8.806837 8.110788 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117692 43 H 4.151313 2.776757 2.082976 5.066566 12.358651 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731659 4.148057 2.692723 1.563602 0.000000 16 C 5.132442 5.062406 3.899586 2.590132 1.480741 17 C 5.867314 5.754832 4.988123 3.820770 2.452039 18 C 6.439255 5.894794 5.303421 4.366664 2.817584 19 C 5.903434 4.977916 4.498850 3.876073 2.431467 20 C 4.958848 3.928387 3.173278 2.670066 1.470810 21 C 5.506201 4.804833 2.594685 1.469092 1.578584 22 C 6.625657 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790499 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296267 6.185330 5.978912 26 C 11.294005 10.883958 8.493402 7.339848 7.189663 27 C 12.587101 12.074272 9.690151 8.585294 8.363777 28 C 12.906621 12.178420 9.852165 8.844090 8.515872 29 C 11.981616 11.103534 8.848228 7.919877 7.528616 30 C 10.617396 9.800574 7.522731 6.552120 6.202361 31 C 14.303603 13.513955 11.208094 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053453 4.430289 34 H 5.197544 5.479515 4.174302 2.767262 2.220008 35 H 7.501002 6.944287 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880672 38 H 11.218140 11.004259 8.612786 7.405088 7.358881 39 H 13.434722 13.015313 10.614154 9.482872 9.297323 40 H 12.413083 11.377947 9.217079 8.392193 7.929549 41 H 9.946229 8.985025 6.792067 5.917249 5.504176 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121592 4.174627 4.698646 4.621204 3.882738 23 C 4.785882 5.661891 6.402816 6.682496 6.159557 24 C 4.870213 5.629384 6.069197 6.227920 5.781366 25 C 6.118867 6.704866 6.957898 7.136206 6.837810 26 C 7.170675 7.730457 8.093564 8.394604 8.130064 27 C 8.376592 8.835401 9.065502 9.361892 9.187241 28 C 8.673029 9.045952 9.053622 9.244690 9.142637 29 C 7.833408 8.193664 8.059676 8.123933 8.020962 30 C 6.530038 6.990646 6.953384 6.993798 6.790549 31 C 10.033612 10.335277 10.259532 10.452764 10.419144 32 H 5.683713 6.352586 7.050796 6.664119 5.818018 33 H 5.512089 6.108351 5.997768 4.906472 3.912802 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619680 6.445037 7.273493 7.654800 7.171866 38 H 7.207279 7.828903 8.374228 8.754133 8.438665 39 H 9.226011 9.678022 9.978980 10.341474 10.175436 40 H 8.335892 8.617514 8.306549 8.277434 8.240777 41 H 5.999260 6.448104 6.267676 6.160395 5.941934 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611787 9.788545 34 H 2.958761 3.085244 4.333427 4.716024 6.054150 35 H 4.906552 5.345609 6.812935 6.394506 7.102577 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054661 4.068436 6.032759 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649176 12.782023 11.406997 33 H 11.075717 12.195967 12.177650 11.026457 9.778880 34 H 6.963858 8.241717 8.708397 8.008063 6.685942 35 H 8.175112 9.033802 8.953242 7.990048 7.009689 36 H 6.265375 7.323527 7.298476 6.198989 4.910457 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628820 9.735902 9.743107 8.636433 7.371667 43 H 8.471504 9.675036 9.898398 8.962365 7.650822 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099744 5.614550 6.077581 0.000000 35 H 10.073754 8.081555 6.992000 4.187408 0.000000 36 H 8.612406 6.909140 4.890150 3.967740 5.156853 37 H 6.630016 9.733928 9.761041 5.041219 7.628315 38 H 4.579614 11.774445 11.296491 6.840791 8.508363 39 H 2.672859 14.056276 13.178020 9.011582 9.923295 40 H 2.673562 13.262166 11.200365 8.629455 8.180728 41 H 4.594748 10.787899 8.889000 6.301285 6.373000 42 H 11.045031 5.197813 2.576430 4.786305 6.235073 43 H 11.252537 4.795470 3.548613 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629245 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507736 6.336550 4.950243 4.296534 0.000000 41 H 4.091397 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879421 10.712780 8.882909 43 H 3.189329 6.905933 8.536004 10.559278 9.376673 41 42 43 41 H 0.000000 42 H 6.533370 0.000000 43 H 6.995666 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966837302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000049 0.000036 -0.000024 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2611 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2006 761. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001071 0.000000137 -0.000000431 2 9 0.000000597 0.000001969 -0.000000408 3 9 0.000001416 -0.000000230 0.000000576 4 8 -0.000000551 -0.000000102 -0.000000187 5 1 -0.000000534 -0.000000038 -0.000000141 6 7 0.000000757 -0.000000435 0.000000425 7 7 -0.000000104 -0.000000351 0.000000063 8 7 0.000000322 -0.000000635 0.000000334 9 7 -0.000000240 -0.000000174 -0.000000029 10 7 -0.000000427 -0.000000227 -0.000000056 11 6 0.000000208 -0.000000213 0.000000141 12 6 0.000000815 -0.000000700 0.000000481 13 6 0.000000170 -0.000000841 0.000000360 14 6 -0.000000036 -0.000000308 0.000000102 15 6 0.000000506 0.000000235 0.000000132 16 6 0.000000309 0.000000882 -0.000000176 17 6 0.000000731 0.000001380 -0.000000191 18 6 0.000001388 0.000001291 0.000000117 19 6 0.000001498 0.000000683 0.000000343 20 6 0.000001077 0.000000194 0.000000311 21 6 0.000000094 -0.000000287 0.000000099 22 6 -0.000000316 -0.000000125 -0.000000072 23 6 -0.000001176 0.000000158 -0.000000467 24 6 -0.000000747 -0.000000035 -0.000000260 25 6 -0.000000652 -0.000000077 -0.000000232 26 6 -0.000001128 0.000000075 -0.000000451 27 6 -0.000001070 0.000000040 -0.000000399 28 6 -0.000000538 -0.000000144 -0.000000123 29 6 -0.000000052 -0.000000309 0.000000078 30 6 -0.000000119 -0.000000253 0.000000034 31 6 -0.000000456 -0.000000213 -0.000000140 32 1 -0.000000031 0.000000029 -0.000000016 33 1 0.000001207 -0.000000938 0.000000740 34 1 -0.000000180 0.000000939 -0.000000361 35 1 0.000001594 0.000001597 0.000000061 36 1 0.000000395 -0.000000615 0.000000343 37 1 -0.000001639 0.000000316 -0.000000696 38 1 -0.000001573 0.000000233 -0.000000658 39 1 -0.000001456 0.000000159 -0.000000587 40 1 0.000000369 -0.000000455 0.000000276 41 1 0.000000251 -0.000000380 0.000000212 42 1 0.000000603 -0.000001026 0.000000543 43 1 -0.000000210 -0.000001206 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000012 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 48 DE= -1.18D-11 DEPred=-1.66D-11 R= 7.12D-01 Trust test= 7.12D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00229 0.00310 0.00462 0.01003 Eigenvalues --- 0.01261 0.01504 0.01548 0.01568 0.01819 Eigenvalues --- 0.01879 0.01920 0.01969 0.02072 0.02108 Eigenvalues --- 0.02124 0.02170 0.02180 0.02211 0.02218 Eigenvalues --- 0.02233 0.02241 0.02257 0.02273 0.02414 Eigenvalues --- 0.02460 0.02532 0.02563 0.02609 0.02637 Eigenvalues --- 0.02894 0.03641 0.04299 0.05282 0.05695 Eigenvalues --- 0.05758 0.05894 0.06563 0.06636 0.07488 Eigenvalues --- 0.08415 0.08585 0.09220 0.10270 0.12361 Eigenvalues --- 0.13059 0.14803 0.15747 0.15871 0.15982 Eigenvalues --- 0.15996 0.16001 0.16008 0.16024 0.16141 Eigenvalues --- 0.16550 0.17682 0.19887 0.20360 0.21004 Eigenvalues --- 0.22032 0.22448 0.22837 0.22944 0.23991 Eigenvalues --- 0.24023 0.24301 0.24397 0.24564 0.25006 Eigenvalues --- 0.25334 0.25784 0.25983 0.27171 0.28367 Eigenvalues --- 0.29400 0.30104 0.30803 0.31933 0.32615 Eigenvalues --- 0.33257 0.34199 0.34403 0.35007 0.35159 Eigenvalues --- 0.35289 0.35337 0.35417 0.35445 0.35475 Eigenvalues --- 0.35573 0.35678 0.35779 0.35832 0.35951 Eigenvalues --- 0.36032 0.36215 0.36942 0.40620 0.42329 Eigenvalues --- 0.42764 0.43998 0.44361 0.46084 0.46511 Eigenvalues --- 0.46882 0.48006 0.48383 0.49419 0.50171 Eigenvalues --- 0.51109 0.51525 0.52313 0.52898 0.53473 Eigenvalues --- 0.55592 0.56289 0.57179 0.58915 0.60890 Eigenvalues --- 0.65002 0.67467 1.32333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.42024456D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71427 0.28573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 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0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 0.00000 -0.00000 2.64423 R38 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 -0.00000 0.00000 2.61412 R40 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R47 2.04572 0.00000 -0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 -0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 -0.00000 0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 0.00000 1.90623 A21 1.97056 0.00000 -0.00000 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0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.196683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709339 5.285935 7.306053 2 9 0 -1.132019 7.888752 3.767512 3 9 0 3.824114 9.716029 3.925537 4 8 0 3.137205 5.681920 4.877143 5 1 0 3.382476 5.430045 3.960829 6 7 0 5.340644 7.387225 0.974998 7 7 0 4.515214 5.989805 2.530333 8 7 0 5.004575 7.109611 3.115728 9 7 0 2.011230 7.549458 8.469799 10 7 0 -0.426739 9.364336 15.448266 11 6 0 4.736986 6.207077 1.248177 12 6 0 5.486756 7.928403 2.170741 13 6 0 4.929781 7.268107 4.558642 14 6 0 3.523756 6.994318 5.055543 15 6 0 2.376767 8.047389 4.913040 16 6 0 1.038656 7.524818 4.553911 17 6 0 0.082880 8.355053 4.103149 18 6 0 0.275923 9.786747 4.206027 19 6 0 1.551912 10.216169 4.186376 20 6 0 2.586353 9.399773 4.374139 21 6 0 3.027482 7.622829 6.287174 22 6 0 2.277762 6.933949 7.357449 23 6 0 1.070696 5.488964 8.885070 24 6 0 1.324048 6.746131 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255306 6.518277 11.610235 27 6 0 -0.098475 7.045810 12.839119 28 6 0 0.231083 8.369215 13.147877 29 6 0 0.915488 9.152975 12.215262 30 6 0 1.264255 8.615019 10.988354 31 6 0 -0.133008 8.920117 14.420710 32 1 0 4.453396 5.489540 0.491672 33 1 0 5.923038 8.890432 2.394963 34 1 0 0.834129 6.469431 4.670653 35 1 0 -0.580769 10.405294 4.467102 36 1 0 3.631558 8.428665 6.690247 37 1 0 0.555343 4.676029 9.373830 38 1 0 -0.007044 5.490392 11.388551 39 1 0 -0.628958 6.437806 13.562606 40 1 0 1.170674 10.178747 12.454955 41 1 0 1.794232 9.215674 10.260169 42 1 0 5.267056 8.269174 4.807787 43 1 0 5.591561 6.537617 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231562 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144247 4.308823 0.981443 0.000000 6 N 7.595002 7.067180 4.053255 4.794783 4.071875 7 N 5.583536 6.085052 4.038435 2.738836 1.908599 8 N 5.634110 6.220102 2.973667 2.937338 2.483213 9 N 2.563002 5.666272 5.350785 4.202701 5.167498 10 N 9.353705 11.794692 12.286851 11.747787 12.725956 11 C 6.834692 6.604567 4.507143 4.000561 3.130010 12 C 6.900938 6.808776 3.006542 4.229856 3.724809 13 C 4.674240 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610637 2.337243 3.599310 2.811522 3.198954 17 C 4.724770 1.343901 3.985050 4.132022 4.411718 18 C 5.649969 2.403536 3.559962 5.048459 5.356459 19 C 5.836469 3.577123 2.341170 4.852806 5.129213 20 C 5.127274 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066328 7.074345 4.513443 5.440215 24 C 2.543732 6.207690 6.672921 4.945027 5.919849 25 C 3.989908 7.229161 7.722876 6.399288 7.376657 26 C 4.707320 8.081533 9.056301 7.371524 8.335278 27 C 6.081132 9.169123 10.097956 8.701890 9.672215 28 C 6.768956 9.491055 9.988760 9.169086 10.147505 29 C 6.299566 8.783793 8.803219 8.416189 9.385196 30 C 4.983998 7.642653 7.592660 7.032631 8.001064 31 C 8.198772 10.749529 11.244597 10.595277 11.573606 32 H 7.348952 6.905376 5.481846 4.582764 3.631179 33 H 7.407190 7.256796 2.725757 4.921040 4.569538 34 H 3.018608 2.587638 4.476115 2.442738 2.842226 35 H 6.285863 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678292 8.109893 5.281858 6.153194 38 H 4.433347 8.068329 9.393102 7.233355 8.164775 39 H 6.777823 9.914745 11.110792 9.496979 10.454726 40 H 7.123268 9.274596 8.944597 9.028395 9.979600 41 H 4.916996 7.244188 6.670708 6.577839 7.518989 42 H 5.272418 6.494232 2.225722 3.351859 3.511358 43 H 4.670723 6.973357 3.800990 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705004 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315453 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972781 3.805772 3.318905 3.609999 10.981119 16 C 5.597736 4.305529 4.239018 4.034934 11.145321 17 C 6.194037 5.264383 5.171963 4.840986 11.401317 18 C 6.469053 5.932647 5.542197 5.118252 11.272094 19 C 5.715800 5.420866 4.766326 5.066560 11.466073 20 C 4.815665 4.329897 3.560370 4.530879 11.476770 21 C 5.798745 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043442 9.749968 3.742852 4.826564 27 C 13.055955 11.343384 10.981326 4.878061 3.505847 28 C 13.238237 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805625 10.183196 4.219053 3.506930 30 C 10.880796 9.433907 8.845026 2.834874 4.828224 31 C 14.597870 13.098617 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348747 14.523531 34 H 5.899906 4.285021 4.496692 4.121351 11.230636 35 H 7.507774 7.015459 6.624486 5.558403 11.031467 36 H 6.055547 4.902425 4.049971 2.562278 9.697842 37 H 10.039426 8.014989 8.054925 3.345665 7.735857 38 H 11.859083 9.958327 9.807028 4.102719 5.627155 39 H 13.963718 12.180898 11.888030 5.843205 3.487289 40 H 12.528793 11.279685 10.551755 4.847799 3.489255 41 H 10.106170 8.806835 8.110785 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117692 43 H 4.151312 2.776758 2.082976 5.066566 12.358651 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731659 4.148058 2.692723 1.563602 0.000000 16 C 5.132442 5.062407 3.899586 2.590132 1.480741 17 C 5.867313 5.754833 4.988123 3.820769 2.452039 18 C 6.439254 5.894795 5.303421 4.366664 2.817584 19 C 5.903434 4.977916 4.498850 3.876073 2.431467 20 C 4.958848 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790499 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296267 6.185330 5.978912 26 C 11.294005 10.883959 8.493405 7.339849 7.189660 27 C 12.587101 12.074273 9.690153 8.585294 8.363775 28 C 12.906621 12.178420 9.852165 8.844090 8.515872 29 C 11.981616 11.103534 8.848226 7.919877 7.528619 30 C 10.617396 9.800574 7.522728 6.552119 6.202365 31 C 14.303604 13.513955 11.208093 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430290 34 H 5.197544 5.479516 4.174302 2.767262 2.220008 35 H 7.501002 6.944287 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880673 38 H 11.218140 11.004261 8.612791 7.405089 7.358875 39 H 13.434722 13.015315 10.614157 9.482872 9.297319 40 H 12.413083 11.377946 9.217074 8.392192 7.929554 41 H 9.946229 8.985023 6.792061 5.917247 5.504183 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121592 4.174627 4.698646 4.621204 3.882738 23 C 4.785882 5.661891 6.402816 6.682497 6.159557 24 C 4.870213 5.629384 6.069197 6.227920 5.781366 25 C 6.118867 6.704866 6.957898 7.136207 6.837810 26 C 7.170668 7.730448 8.093554 8.394598 8.130061 27 C 8.376586 8.835394 9.065495 9.361887 9.187238 28 C 8.673030 9.045953 9.053623 9.244692 9.142638 29 C 7.833414 8.193674 8.059687 8.123941 8.020967 30 C 6.530045 6.990656 6.953395 6.993807 6.790554 31 C 10.033613 10.335278 10.259534 10.452765 10.419145 32 H 5.683712 6.352585 7.050795 6.664118 5.818018 33 H 5.512090 6.108353 5.997769 4.906473 3.912804 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619681 6.445039 7.273494 7.654801 7.171867 38 H 7.207267 7.828886 8.374210 8.754121 8.438658 39 H 9.226003 9.678010 9.978967 10.341465 10.175431 40 H 8.335902 8.617530 8.306567 8.277448 8.240785 41 H 5.999273 6.448123 6.267697 6.160412 5.941944 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611788 9.788546 34 H 2.958761 3.085244 4.333427 4.716023 6.054149 35 H 4.906552 5.345610 6.812935 6.394506 7.102577 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349205 43 H 3.054661 4.068436 6.032759 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782023 11.406997 33 H 11.075719 12.195969 12.177651 11.026457 9.778879 34 H 6.963851 8.241711 8.708397 8.008068 6.685948 35 H 8.175101 9.033793 8.953244 7.990061 7.009702 36 H 6.265376 7.323528 7.298476 6.198988 4.910455 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628823 9.735905 9.743107 8.636431 7.371664 43 H 8.471509 9.675041 9.898398 8.962360 7.650816 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099744 5.614550 6.077582 0.000000 35 H 10.073756 8.081554 6.992001 4.187408 0.000000 36 H 8.612406 6.909140 4.890151 3.967740 5.156853 37 H 6.630016 9.733928 9.761041 5.041219 7.628317 38 H 4.579614 11.774443 11.296494 6.840778 8.508342 39 H 2.672859 14.056275 13.178022 9.011573 9.923279 40 H 2.673562 13.262167 11.200364 8.629464 8.180750 41 H 4.594748 10.787899 8.888998 6.301297 6.373026 42 H 11.045031 5.197813 2.576430 4.786306 6.235073 43 H 11.252536 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629248 2.244675 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507733 6.336550 4.950243 4.296534 0.000000 41 H 4.091393 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879427 10.712784 8.882904 43 H 3.189329 6.905933 8.536013 10.559284 9.376665 41 42 43 41 H 0.000000 42 H 6.533364 0.000000 43 H 6.995656 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966593321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000013 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1679 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2230 2138. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001079 0.000000131 -0.000000450 2 9 0.000000544 0.000001953 -0.000000424 3 9 0.000001322 -0.000000262 0.000000582 4 8 -0.000000566 -0.000000120 -0.000000170 5 1 -0.000000532 -0.000000061 -0.000000183 6 7 0.000000738 -0.000000453 0.000000427 7 7 -0.000000093 -0.000000338 0.000000073 8 7 0.000000323 -0.000000626 0.000000330 9 7 -0.000000235 -0.000000201 -0.000000009 10 7 -0.000000399 -0.000000266 -0.000000152 11 6 0.000000191 -0.000000210 0.000000124 12 6 0.000000819 -0.000000707 0.000000516 13 6 0.000000198 -0.000000846 0.000000337 14 6 0.000000002 -0.000000268 0.000000073 15 6 0.000000470 0.000000226 0.000000089 16 6 0.000000302 0.000000880 -0.000000166 17 6 0.000000767 0.000001340 -0.000000147 18 6 0.000001337 0.000001279 0.000000067 19 6 0.000001591 0.000000706 0.000000350 20 6 0.000001184 0.000000238 0.000000350 21 6 0.000000102 -0.000000279 0.000000137 22 6 -0.000000360 -0.000000123 -0.000000071 23 6 -0.000001205 0.000000172 -0.000000493 24 6 -0.000000700 -0.000000005 -0.000000252 25 6 -0.000000657 -0.000000069 -0.000000211 26 6 -0.000001101 0.000000085 -0.000000462 27 6 -0.000001067 -0.000000067 -0.000000427 28 6 -0.000000519 -0.000000186 -0.000000214 29 6 -0.000000030 -0.000000245 -0.000000011 30 6 -0.000000140 -0.000000285 0.000000010 31 6 -0.000000534 -0.000000100 0.000000125 32 1 -0.000000023 0.000000025 -0.000000014 33 1 0.000001208 -0.000000930 0.000000741 34 1 -0.000000179 0.000000950 -0.000000369 35 1 0.000001570 0.000001613 0.000000077 36 1 0.000000405 -0.000000607 0.000000344 37 1 -0.000001639 0.000000314 -0.000000701 38 1 -0.000001526 0.000000231 -0.000000625 39 1 -0.000001420 0.000000147 -0.000000546 40 1 0.000000328 -0.000000430 0.000000279 41 1 0.000000208 -0.000000367 0.000000204 42 1 0.000000593 -0.000001031 0.000000545 43 1 -0.000000198 -0.000001210 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000039 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 49 DE= 9.09D-12 DEPred=-2.20D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00239 0.00246 0.00455 0.00982 Eigenvalues --- 0.01249 0.01491 0.01537 0.01553 0.01819 Eigenvalues --- 0.01879 0.01924 0.01972 0.02068 0.02107 Eigenvalues --- 0.02124 0.02170 0.02180 0.02207 0.02215 Eigenvalues --- 0.02232 0.02235 0.02249 0.02277 0.02412 Eigenvalues --- 0.02460 0.02531 0.02565 0.02606 0.02633 Eigenvalues --- 0.02857 0.03649 0.04709 0.05300 0.05704 Eigenvalues --- 0.05765 0.05894 0.06577 0.06647 0.07492 Eigenvalues --- 0.08368 0.08538 0.09221 0.10196 0.12382 Eigenvalues --- 0.13048 0.14907 0.15715 0.15866 0.15986 Eigenvalues --- 0.16000 0.16004 0.16007 0.16032 0.16135 Eigenvalues --- 0.16508 0.17678 0.19874 0.20337 0.20991 Eigenvalues --- 0.22030 0.22420 0.22828 0.22939 0.23995 Eigenvalues --- 0.24018 0.24292 0.24393 0.24566 0.25003 Eigenvalues --- 0.25347 0.25790 0.25976 0.27196 0.28377 Eigenvalues --- 0.29418 0.30153 0.30736 0.31909 0.32632 Eigenvalues --- 0.33257 0.34227 0.34415 0.35009 0.35154 Eigenvalues --- 0.35289 0.35338 0.35407 0.35444 0.35475 Eigenvalues --- 0.35572 0.35673 0.35785 0.35820 0.35970 Eigenvalues --- 0.36038 0.36241 0.36943 0.40820 0.42358 Eigenvalues --- 0.42765 0.44029 0.44225 0.46076 0.46510 Eigenvalues --- 0.46888 0.48053 0.48394 0.49376 0.50142 Eigenvalues --- 0.51109 0.51466 0.52347 0.53030 0.53422 Eigenvalues --- 0.55782 0.56299 0.57144 0.58914 0.60890 Eigenvalues --- 0.64983 0.67568 1.34649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.52307215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15991 0.84009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 -0.00000 0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 -0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 -0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 -0.00000 0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 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A40 2.13981 -0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 -0.00000 -0.00000 0.00000 0.00000 2.05604 A42 2.11815 -0.00000 -0.00000 0.00000 -0.00000 2.11815 A43 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A44 2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 -0.00000 0.00000 0.00000 2.02774 A46 2.14946 0.00000 -0.00000 0.00000 -0.00000 2.14946 A47 1.93179 -0.00000 -0.00000 0.00000 0.00000 1.93179 A48 1.93889 -0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 -0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 -0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 -0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 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3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 -0.00000 0.00000 0.00000 -0.00877 D4 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D5 -0.81120 0.00000 0.00000 -0.00000 -0.00000 -0.81120 D6 1.74057 -0.00000 0.00000 -0.00000 -0.00000 1.74057 D7 2.96188 0.00000 0.00000 -0.00000 -0.00000 2.96188 D8 -0.00839 -0.00000 -0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 -0.00000 -0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 0.00000 -0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 -0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 -0.00000 0.00000 -0.00000 3.13232 D18 -3.13019 0.00000 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0.00000 -0.00000 -0.92812 D37 2.84913 -0.00000 -0.00000 0.00000 -0.00000 2.84913 D38 1.54097 0.00000 -0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 -0.00000 0.00000 0.00000 -2.56471 D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.07120 -0.00000 -0.00000 0.00000 0.00000 -0.07120 D43 0.09875 0.00000 -0.00000 0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 -0.00000 0.00000 0.00000 -2.86459 D48 0.29112 0.00000 -0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 -0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 -0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 -0.00000 0.00000 0.00000 -0.82278 D53 0.05474 0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 0.00000 -0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 -0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 0.00000 -2.56195 D61 2.31571 0.00000 -0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 -0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 -0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 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-0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000008 0.000004 NO Predicted change in Energy=-9.970810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709339 5.285934 7.306053 2 9 0 -1.132018 7.888761 3.767515 3 9 0 3.824118 9.716028 3.925539 4 8 0 3.137202 5.681919 4.877142 5 1 0 3.382472 5.430044 3.960828 6 7 0 5.340643 7.387223 0.974997 7 7 0 4.515211 5.989804 2.530331 8 7 0 5.004574 7.109609 3.115728 9 7 0 2.011231 7.549457 8.469799 10 7 0 -0.426744 9.364337 15.448263 11 6 0 4.736982 6.207077 1.248175 12 6 0 5.486757 7.928400 2.170741 13 6 0 4.929781 7.268103 4.558642 14 6 0 3.523756 6.994316 5.055542 15 6 0 2.376769 8.047390 4.913041 16 6 0 1.038657 7.524822 4.553912 17 6 0 0.082883 8.355059 4.103152 18 6 0 0.275929 9.786753 4.206030 19 6 0 1.551918 10.216172 4.186379 20 6 0 2.586358 9.399774 4.374141 21 6 0 3.027484 7.622828 6.287175 22 6 0 2.277763 6.933948 7.357449 23 6 0 1.070696 5.488963 8.885070 24 6 0 1.324048 6.746130 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255319 6.518271 11.610240 27 6 0 -0.098464 7.045805 12.839124 28 6 0 0.231080 8.369215 13.147876 29 6 0 0.915473 9.152980 12.215255 30 6 0 1.264241 8.615023 10.988348 31 6 0 -0.133013 8.920117 14.420708 32 1 0 4.453391 5.489541 0.491669 33 1 0 5.923041 8.890428 2.394964 34 1 0 0.834127 6.469436 4.670654 35 1 0 -0.580763 10.405302 4.467106 36 1 0 3.631561 8.428661 6.690248 37 1 0 0.555342 4.676029 9.373830 38 1 0 -0.007020 5.490382 11.388562 39 1 0 -0.628937 6.437798 13.562615 40 1 0 1.170648 10.178755 12.454943 41 1 0 1.794209 9.215681 10.260159 42 1 0 5.267058 8.269169 4.807787 43 1 0 5.591560 6.537611 5.030684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231565 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144247 4.308823 0.981443 0.000000 6 N 7.595002 7.067181 4.053255 4.794783 4.071875 7 N 5.583536 6.085052 4.038435 2.738836 1.908599 8 N 5.634109 6.220102 2.973666 2.937338 2.483213 9 N 2.563002 5.666270 5.350784 4.202701 5.167498 10 N 9.353705 11.794686 12.286850 11.747788 12.725956 11 C 6.834692 6.604567 4.507143 4.000561 3.130010 12 C 6.900937 6.808777 3.006542 4.229857 3.724809 13 C 4.674239 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961190 16 C 3.610638 2.337243 3.599310 2.811522 3.198954 17 C 4.724772 1.343901 3.985050 4.132022 4.411718 18 C 5.649971 2.403536 3.559962 5.048459 5.356459 19 C 5.836471 3.577123 2.341170 4.852806 5.129212 20 C 5.127275 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042410 4.680726 2.908288 3.875455 23 C 1.715336 6.066329 7.074346 4.513443 5.440215 24 C 2.543732 6.207689 6.672921 4.945027 5.919849 25 C 3.989908 7.229158 7.722876 6.399288 7.376657 26 C 4.707320 8.081540 9.056303 7.371523 8.335277 27 C 6.081132 9.169127 10.097957 8.701889 9.672215 28 C 6.768956 9.491050 9.988760 9.169086 10.147505 29 C 6.299566 8.783779 8.803218 8.416189 9.385196 30 C 4.983998 7.642640 7.592658 7.032632 8.001064 31 C 8.198772 10.749522 11.244596 10.595277 11.573606 32 H 7.348952 6.905376 5.481846 4.582764 3.631179 33 H 7.407190 7.256797 2.725757 4.921040 4.569538 34 H 3.018609 2.587638 4.476115 2.442739 2.842226 35 H 6.285866 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678293 8.109893 5.281857 6.153194 38 H 4.433347 8.068345 9.393105 7.233354 8.164774 39 H 6.777823 9.914755 11.110794 9.496978 10.454726 40 H 7.123268 9.274576 8.944594 9.028396 9.979600 41 H 4.916996 7.244166 6.670704 6.577840 7.518989 42 H 5.272418 6.494232 2.225722 3.351859 3.511358 43 H 4.670721 6.973357 3.800990 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149769 0.000000 10 N 15.705004 14.236690 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605615 13 C 3.609086 2.433097 1.453518 4.888174 12.315454 14 C 4.484005 2.892874 2.443153 3.775323 11.368030 15 C 4.972782 3.805772 3.318905 3.609998 10.981118 16 C 5.597736 4.305529 4.239018 4.034932 11.145317 17 C 6.194038 5.264383 5.171963 4.840985 11.401312 18 C 6.469054 5.932647 5.542197 5.118251 11.272089 19 C 5.715800 5.420865 4.766326 5.066559 11.466070 20 C 4.815665 4.329896 3.560370 4.530878 11.476768 21 C 5.798745 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043441 9.749967 3.742852 4.826564 27 C 13.055955 11.343383 10.981325 4.878061 3.505847 28 C 13.238237 11.693914 11.181094 5.072015 2.591290 29 C 12.208334 10.805626 10.183198 4.219053 3.506930 30 C 10.880797 9.433908 8.845027 2.834874 4.828224 31 C 14.597870 13.098618 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348748 14.523532 34 H 5.899907 4.285021 4.496693 4.121350 11.230632 35 H 7.507774 7.015459 6.624485 5.558402 11.031461 36 H 6.055547 4.902425 4.049971 2.562279 9.697843 37 H 10.039426 8.014989 8.054925 3.345665 7.735856 38 H 11.859082 9.958325 9.807026 4.102718 5.627155 39 H 13.963718 12.180897 11.888029 5.843205 3.487289 40 H 12.528794 11.279687 10.551758 4.847800 3.489255 41 H 10.106171 8.806837 8.110788 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117694 43 H 4.151312 2.776758 2.082976 5.066567 12.358654 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148058 2.692723 1.563602 0.000000 16 C 5.132442 5.062407 3.899586 2.590132 1.480741 17 C 5.867313 5.754833 4.988123 3.820769 2.452039 18 C 6.439254 5.894795 5.303421 4.366664 2.817584 19 C 5.903433 4.977916 4.498849 3.876073 2.431467 20 C 4.958847 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064310 4.790498 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296267 6.185330 5.978911 26 C 11.294005 10.883959 8.493403 7.339848 7.189662 27 C 12.587101 12.074272 9.690152 8.585294 8.363776 28 C 12.906622 12.178421 9.852166 8.844090 8.515871 29 C 11.981616 11.103535 8.848229 7.919877 7.528615 30 C 10.617396 9.800575 7.522732 6.552120 6.202361 31 C 14.303604 13.513956 11.208095 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430290 34 H 5.197545 5.479516 4.174302 2.767262 2.220008 35 H 7.501002 6.944288 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880673 38 H 11.218139 11.004259 8.612787 7.405088 7.358880 39 H 13.434722 13.015314 10.614155 9.482872 9.297322 40 H 12.413083 11.377948 9.217080 8.392193 7.929548 41 H 9.946229 8.985026 6.792067 5.917249 5.504176 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121592 4.174627 4.698647 4.621205 3.882738 23 C 4.785883 5.661892 6.402817 6.682498 6.159558 24 C 4.870212 5.629383 6.069196 6.227920 5.781366 25 C 6.118865 6.704865 6.957897 7.136206 6.837810 26 C 7.170672 7.730453 8.093561 8.394603 8.130064 27 C 8.376589 8.835398 9.065499 9.361890 9.187240 28 C 8.673027 9.045949 9.053619 9.244689 9.142636 29 C 7.833406 8.193663 8.059675 8.123933 8.020962 30 C 6.530037 6.990645 6.953384 6.993798 6.790549 31 C 10.033610 10.335274 10.259529 10.452762 10.419144 32 H 5.683713 6.352585 7.050794 6.664118 5.818017 33 H 5.512091 6.108353 5.997770 4.906474 3.912804 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392221 4.390446 3.713417 2.720268 37 H 5.619681 6.445039 7.273495 7.654802 7.171867 38 H 7.207275 7.828899 8.374224 8.754131 8.438664 39 H 9.226008 9.678018 9.978976 10.341472 10.175435 40 H 8.335891 8.617513 8.306549 8.277434 8.240777 41 H 5.999260 6.448104 6.267677 6.160397 5.941935 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611788 9.788547 34 H 2.958761 3.085243 4.333427 4.716022 6.054147 35 H 4.906552 5.345610 6.812937 6.394506 7.102575 36 H 1.084779 2.124169 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206920 7.349205 43 H 3.054661 4.068436 6.032758 6.077621 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649175 12.782023 11.406996 33 H 11.075718 12.195968 12.177652 11.026459 9.778881 34 H 6.963854 8.241713 8.708393 8.008060 6.685940 35 H 8.175109 9.033798 8.953239 7.990046 7.009688 36 H 6.265375 7.323527 7.298477 6.198990 4.910458 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735904 9.743109 8.636434 7.371668 43 H 8.471506 9.675038 9.898400 8.962366 7.650822 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099741 5.614550 6.077583 0.000000 35 H 10.073750 8.081554 6.992002 4.187408 0.000000 36 H 8.612407 6.909140 4.890151 3.967740 5.156854 37 H 6.630016 9.733928 9.761041 5.041219 7.628318 38 H 4.579614 11.774444 11.296492 6.840786 8.508358 39 H 2.672859 14.056275 13.178021 9.011577 9.923290 40 H 2.673562 13.262166 11.200367 8.629453 8.180728 41 H 4.594748 10.787899 8.889001 6.301284 6.373001 42 H 11.045033 5.197813 2.576430 4.786306 6.235073 43 H 11.252539 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507736 6.336550 4.950243 4.296534 0.000000 41 H 4.091397 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879423 10.712782 8.882910 43 H 3.189329 6.905932 8.536006 10.559280 9.376674 41 42 43 41 H 0.000000 42 H 6.533370 0.000000 43 H 6.995666 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967031034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000008 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2466 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2338 1819. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001071 0.000000136 -0.000000439 2 9 0.000000558 0.000001951 -0.000000424 3 9 0.000001338 -0.000000262 0.000000574 4 8 -0.000000566 -0.000000115 -0.000000163 5 1 -0.000000532 -0.000000069 -0.000000189 6 7 0.000000738 -0.000000454 0.000000420 7 7 -0.000000077 -0.000000335 0.000000071 8 7 0.000000320 -0.000000631 0.000000329 9 7 -0.000000244 -0.000000185 -0.000000028 10 7 -0.000000414 -0.000000234 -0.000000065 11 6 0.000000188 -0.000000224 0.000000131 12 6 0.000000809 -0.000000694 0.000000525 13 6 0.000000198 -0.000000851 0.000000328 14 6 0.000000017 -0.000000252 0.000000079 15 6 0.000000465 0.000000199 0.000000079 16 6 0.000000291 0.000000881 -0.000000168 17 6 0.000000749 0.000001362 -0.000000146 18 6 0.000001335 0.000001252 0.000000067 19 6 0.000001561 0.000000728 0.000000327 20 6 0.000001196 0.000000240 0.000000392 21 6 0.000000094 -0.000000289 0.000000151 22 6 -0.000000362 -0.000000125 -0.000000088 23 6 -0.000001207 0.000000161 -0.000000502 24 6 -0.000000703 -0.000000016 -0.000000254 25 6 -0.000000660 -0.000000064 -0.000000216 26 6 -0.000001172 0.000000095 -0.000000441 27 6 -0.000001099 0.000000078 -0.000000415 28 6 -0.000000535 -0.000000153 -0.000000136 29 6 -0.000000035 -0.000000334 0.000000111 30 6 -0.000000093 -0.000000264 0.000000061 31 6 -0.000000461 -0.000000218 -0.000000156 32 1 -0.000000015 0.000000023 -0.000000014 33 1 0.000001206 -0.000000923 0.000000740 34 1 -0.000000176 0.000000951 -0.000000369 35 1 0.000001577 0.000001609 0.000000074 36 1 0.000000408 -0.000000604 0.000000339 37 1 -0.000001632 0.000000310 -0.000000697 38 1 -0.000001584 0.000000245 -0.000000657 39 1 -0.000001466 0.000000167 -0.000000594 40 1 0.000000389 -0.000000470 0.000000287 41 1 0.000000270 -0.000000386 0.000000219 42 1 0.000000595 -0.000001027 0.000000546 43 1 -0.000000200 -0.000001208 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000040 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 50 DE= 2.18D-11 DEPred=-9.97D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00239 0.00371 0.00545 0.01006 Eigenvalues --- 0.01266 0.01517 0.01534 0.01607 0.01819 Eigenvalues --- 0.01880 0.01919 0.01965 0.02076 0.02110 Eigenvalues --- 0.02124 0.02171 0.02180 0.02210 0.02222 Eigenvalues --- 0.02233 0.02242 0.02251 0.02274 0.02412 Eigenvalues --- 0.02466 0.02534 0.02566 0.02610 0.02640 Eigenvalues --- 0.02916 0.03695 0.04050 0.05303 0.05691 Eigenvalues --- 0.05756 0.05897 0.06586 0.06629 0.07480 Eigenvalues --- 0.08312 0.08645 0.09205 0.10296 0.12290 Eigenvalues --- 0.13053 0.14655 0.15768 0.15871 0.15972 Eigenvalues --- 0.15996 0.16001 0.16008 0.16027 0.16126 Eigenvalues --- 0.16591 0.17680 0.19945 0.20433 0.21019 Eigenvalues --- 0.22032 0.22496 0.22838 0.22942 0.23974 Eigenvalues --- 0.24005 0.24296 0.24316 0.24567 0.25006 Eigenvalues --- 0.25336 0.25720 0.25996 0.27217 0.28287 Eigenvalues --- 0.29030 0.30103 0.30674 0.31953 0.32616 Eigenvalues --- 0.33267 0.34155 0.34363 0.35005 0.35164 Eigenvalues --- 0.35267 0.35338 0.35412 0.35446 0.35475 Eigenvalues --- 0.35563 0.35678 0.35753 0.35812 0.35942 Eigenvalues --- 0.36015 0.36204 0.36937 0.40599 0.42289 Eigenvalues --- 0.42763 0.43745 0.44528 0.46086 0.46456 Eigenvalues --- 0.46882 0.47878 0.48378 0.49312 0.50146 Eigenvalues --- 0.51151 0.51299 0.52338 0.52910 0.53530 Eigenvalues --- 0.55266 0.56291 0.57246 0.58910 0.60993 Eigenvalues --- 0.64975 0.67504 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.06197175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51298 0.48702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 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0.00000 0.00000 3.05489 D55 -2.49650 0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 -0.00000 0.00000 -0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 -0.00000 0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 -0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 -0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 -0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.732583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709335 5.285937 7.306052 2 9 0 -1.132019 7.888754 3.767510 3 9 0 3.824114 9.716029 3.925537 4 8 0 3.137203 5.681920 4.877143 5 1 0 3.382476 5.430044 3.960829 6 7 0 5.340645 7.387223 0.974999 7 7 0 4.515216 5.989803 2.530334 8 7 0 5.004575 7.109610 3.115729 9 7 0 2.011229 7.549458 8.469799 10 7 0 -0.426735 9.364335 15.448268 11 6 0 4.736988 6.207075 1.248178 12 6 0 5.486756 7.928402 2.170742 13 6 0 4.929780 7.268106 4.558643 14 6 0 3.523755 6.994318 5.055542 15 6 0 2.376767 8.047390 4.913039 16 6 0 1.038656 7.524819 4.553909 17 6 0 0.082881 8.355055 4.103147 18 6 0 0.275924 9.786749 4.206026 19 6 0 1.551914 10.216170 4.186376 20 6 0 2.586354 9.399774 4.374139 21 6 0 3.027481 7.622830 6.287174 22 6 0 2.277760 6.933950 7.357449 23 6 0 1.070692 5.488965 8.885068 24 6 0 1.324046 6.746132 9.352990 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255311 6.518275 11.610237 27 6 0 -0.098469 7.045807 12.839122 28 6 0 0.231084 8.369214 13.147878 29 6 0 0.915484 9.152976 12.215261 30 6 0 1.264250 8.615020 10.988352 31 6 0 -0.133006 8.920115 14.420712 32 1 0 4.453400 5.489537 0.491673 33 1 0 5.923037 8.890432 2.394964 34 1 0 0.834128 6.469433 4.670651 35 1 0 -0.580768 10.405297 4.467101 36 1 0 3.631557 8.428665 6.690247 37 1 0 0.555338 4.676031 9.373828 38 1 0 -0.007035 5.490388 11.388555 39 1 0 -0.628948 6.437802 13.562611 40 1 0 1.170667 10.178749 12.454952 41 1 0 1.794223 9.215677 10.260166 42 1 0 5.267055 8.269174 4.807788 43 1 0 5.591560 6.537616 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308823 0.981443 0.000000 6 N 7.595001 7.067180 4.053255 4.794782 4.071874 7 N 5.583536 6.085055 4.038437 2.738836 1.908598 8 N 5.634110 6.220103 2.973667 2.937338 2.483212 9 N 2.563002 5.666273 5.350785 4.202701 5.167499 10 N 9.353705 11.794696 12.286852 11.747787 12.725956 11 C 6.834692 6.604569 4.507144 4.000561 3.130009 12 C 6.900937 6.808775 3.006541 4.229856 3.724808 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961191 16 C 3.610636 2.337243 3.599310 2.811522 3.198955 17 C 4.724768 1.343901 3.985050 4.132022 4.411719 18 C 5.649968 2.403536 3.559962 5.048459 5.356460 19 C 5.836468 3.577123 2.341170 4.852806 5.129213 20 C 5.127273 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066327 7.074345 4.513443 5.440216 24 C 2.543732 6.207691 6.672922 4.945027 5.919850 25 C 3.989908 7.229163 7.722876 6.399288 7.376657 26 C 4.707320 8.081539 9.056303 7.371523 8.335278 27 C 6.081132 9.169129 10.097958 8.701889 9.672216 28 C 6.768956 9.491059 9.988762 9.169086 10.147505 29 C 6.299566 8.783793 8.803220 8.416189 9.385196 30 C 4.983998 7.642652 7.592660 7.032632 8.001064 31 C 8.198772 10.749532 11.244598 10.595277 11.573606 32 H 7.348952 6.905379 5.481848 4.582764 3.631179 33 H 7.407189 7.256794 2.725755 4.921039 4.569537 34 H 3.018606 2.587638 4.476115 2.442738 2.842227 35 H 6.285862 2.669511 4.491255 6.025092 6.380968 36 H 3.735089 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281858 6.153194 38 H 4.433347 8.068338 9.393104 7.233354 8.164774 39 H 6.777823 9.914754 11.110793 9.496979 10.454726 40 H 7.123268 9.274594 8.944597 9.028396 9.979600 41 H 4.916996 7.244183 6.670707 6.577839 7.518989 42 H 5.272419 6.494232 2.225721 3.351859 3.511358 43 H 4.670724 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149768 0.000000 10 N 15.705004 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315452 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972781 3.805773 3.318905 3.609999 10.981120 16 C 5.597735 4.305531 4.239018 4.034935 11.145323 17 C 6.194037 5.264386 5.171963 4.840988 11.401320 18 C 6.469054 5.932650 5.542198 5.118253 11.272097 19 C 5.715800 5.420868 4.766327 5.066561 11.466075 20 C 4.815665 4.329899 3.560371 4.530879 11.476772 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578009 2.458231 5.386504 26 C 11.820490 10.043442 9.749967 3.742852 4.826564 27 C 13.055955 11.343384 10.981325 4.878061 3.505847 28 C 13.238237 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805625 10.183196 4.219053 3.506930 30 C 10.880796 9.433908 8.845026 2.834874 4.828224 31 C 14.597870 13.098618 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523530 34 H 5.899905 4.285022 4.496692 4.121352 11.230639 35 H 7.507775 7.015462 6.624486 5.558404 11.031471 36 H 6.055547 4.902425 4.049971 2.562278 9.697842 37 H 10.039425 8.014989 8.054926 3.345665 7.735857 38 H 11.859082 9.958326 9.807027 4.102719 5.627155 39 H 13.963718 12.180897 11.888029 5.843205 3.487289 40 H 12.528793 11.279686 10.551756 4.847799 3.489255 41 H 10.106170 8.806836 8.110786 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151313 2.776757 2.082976 5.066565 12.358649 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148057 2.692723 1.563602 0.000000 16 C 5.132443 5.062406 3.899586 2.590132 1.480741 17 C 5.867315 5.754832 4.988123 3.820769 2.452039 18 C 6.439256 5.894794 5.303421 4.366664 2.817584 19 C 5.903436 4.977916 4.498850 3.876073 2.431467 20 C 4.958849 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790499 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744962 25 C 10.213667 9.657648 7.296266 6.185330 5.978912 26 C 11.294005 10.883958 8.493403 7.339848 7.189662 27 C 12.587101 12.074272 9.690152 8.585294 8.363776 28 C 12.906622 12.178420 9.852164 8.844090 8.515873 29 C 11.981616 11.103534 8.848226 7.919877 7.528619 30 C 10.617396 9.800574 7.522729 6.552120 6.202365 31 C 14.303604 13.513955 11.208093 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430288 34 H 5.197545 5.479515 4.174302 2.767262 2.220008 35 H 7.501004 6.944287 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002900 5.730057 5.880672 38 H 11.218140 11.004260 8.612789 7.405089 7.358878 39 H 13.434722 13.015314 10.614156 9.482872 9.297321 40 H 12.413083 11.377946 9.217075 8.392192 7.929554 41 H 9.946229 8.985024 6.792062 5.917248 5.504182 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121592 4.174627 4.698646 4.621204 3.882738 23 C 4.785882 5.661891 6.402816 6.682496 6.159557 24 C 4.870213 5.629385 6.069198 6.227921 5.781366 25 C 6.118868 6.704868 6.957900 7.136208 6.837811 26 C 7.170671 7.730452 8.093559 8.394601 8.130063 27 C 8.376590 8.835399 9.065500 9.361890 9.187240 28 C 8.673031 9.045956 9.053626 9.244694 9.142639 29 C 7.833414 8.193674 8.059687 8.123941 8.020966 30 C 6.530045 6.990655 6.953394 6.993806 6.790553 31 C 10.033615 10.335281 10.259537 10.452768 10.419147 32 H 5.683714 6.352588 7.050798 6.664121 5.818020 33 H 5.512089 6.108350 5.997767 4.906471 3.912802 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619680 6.445038 7.273493 7.654801 7.171866 38 H 7.207272 7.828893 8.374217 8.754126 8.438661 39 H 9.226007 9.678016 9.978974 10.341470 10.175434 40 H 8.335901 8.617528 8.306565 8.277446 8.240784 41 H 5.999270 6.448119 6.267692 6.160408 5.941942 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345652 9.049408 9.481288 10.915272 33 H 5.014017 6.460814 8.788441 8.611787 9.788545 34 H 2.958761 3.085244 4.333427 4.716024 6.054151 35 H 4.906552 5.345610 6.812935 6.394507 7.102579 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349204 43 H 3.054660 4.068436 6.032758 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406997 33 H 11.075718 12.195967 12.177650 11.026457 9.778879 34 H 6.963855 8.241715 8.708398 8.008068 6.685947 35 H 8.175107 9.033799 8.953247 7.990060 7.009701 36 H 6.265376 7.323527 7.298476 6.198988 4.910456 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735903 9.743107 8.636431 7.371665 43 H 8.471506 9.675037 9.898396 8.962360 7.650816 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099746 5.614551 6.077580 0.000000 35 H 10.073760 8.081557 6.991999 4.187408 0.000000 36 H 8.612406 6.909140 4.890150 3.967740 5.156853 37 H 6.630016 9.733928 9.761041 5.041219 7.628316 38 H 4.579614 11.774444 11.296493 6.840783 8.508350 39 H 2.672859 14.056275 13.178021 9.011578 9.923287 40 H 2.673562 13.262168 11.200364 8.629463 8.180747 41 H 4.594748 10.787900 8.888998 6.301294 6.373020 42 H 11.045031 5.197813 2.576430 4.786305 6.235073 43 H 11.252534 4.795469 3.548613 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091394 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879425 10.712782 8.882905 43 H 3.189328 6.905933 8.536009 10.559280 9.376665 41 42 43 41 H 0.000000 42 H 6.533365 0.000000 43 H 6.995657 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966022668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000001 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001052 0.000000150 -0.000000426 2 9 0.000000547 0.000001956 -0.000000412 3 9 0.000001368 -0.000000239 0.000000579 4 8 -0.000000557 -0.000000106 -0.000000172 5 1 -0.000000539 -0.000000062 -0.000000176 6 7 0.000000752 -0.000000457 0.000000395 7 7 -0.000000131 -0.000000315 0.000000063 8 7 0.000000325 -0.000000648 0.000000332 9 7 -0.000000235 -0.000000175 -0.000000059 10 7 -0.000000456 -0.000000205 -0.000000026 11 6 0.000000170 -0.000000204 0.000000141 12 6 0.000000857 -0.000000720 0.000000534 13 6 0.000000188 -0.000000841 0.000000354 14 6 -0.000000005 -0.000000275 0.000000093 15 6 0.000000463 0.000000197 0.000000091 16 6 0.000000314 0.000000880 -0.000000168 17 6 0.000000786 0.000001387 -0.000000165 18 6 0.000001333 0.000001242 0.000000117 19 6 0.000001519 0.000000770 0.000000333 20 6 0.000001163 0.000000175 0.000000332 21 6 0.000000097 -0.000000296 0.000000141 22 6 -0.000000341 -0.000000127 -0.000000097 23 6 -0.000001190 0.000000137 -0.000000496 24 6 -0.000000722 -0.000000024 -0.000000256 25 6 -0.000000653 -0.000000063 -0.000000216 26 6 -0.000001115 0.000000063 -0.000000382 27 6 -0.000001016 0.000000175 -0.000000349 28 6 -0.000000569 -0.000000120 -0.000000062 29 6 -0.000000167 -0.000000363 0.000000170 30 6 -0.000000150 -0.000000220 0.000000055 31 6 -0.000000374 -0.000000320 -0.000000385 32 1 -0.000000037 0.000000036 -0.000000018 33 1 0.000001220 -0.000000930 0.000000741 34 1 -0.000000180 0.000000965 -0.000000367 35 1 0.000001596 0.000001603 0.000000063 36 1 0.000000398 -0.000000610 0.000000340 37 1 -0.000001635 0.000000304 -0.000000691 38 1 -0.000001523 0.000000211 -0.000000639 39 1 -0.000001406 0.000000150 -0.000000594 40 1 0.000000329 -0.000000467 0.000000243 41 1 0.000000227 -0.000000367 0.000000187 42 1 0.000000597 -0.000001035 0.000000544 43 1 -0.000000195 -0.000001212 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000054 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 51 DE= -2.27D-12 DEPred=-6.73D-12 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00192 0.00263 0.00473 0.00981 Eigenvalues --- 0.01239 0.01491 0.01540 0.01568 0.01819 Eigenvalues --- 0.01881 0.01920 0.01969 0.02066 0.02106 Eigenvalues --- 0.02123 0.02170 0.02179 0.02206 0.02212 Eigenvalues --- 0.02233 0.02235 0.02249 0.02282 0.02414 Eigenvalues --- 0.02466 0.02532 0.02568 0.02605 0.02635 Eigenvalues --- 0.02856 0.03674 0.05025 0.05314 0.05711 Eigenvalues --- 0.05772 0.05906 0.06596 0.06690 0.07501 Eigenvalues --- 0.08386 0.08501 0.09221 0.10212 0.12402 Eigenvalues --- 0.13047 0.15022 0.15723 0.15868 0.15986 Eigenvalues --- 0.15992 0.16001 0.16011 0.16026 0.16140 Eigenvalues --- 0.16495 0.17675 0.19900 0.20394 0.21005 Eigenvalues --- 0.22038 0.22472 0.22832 0.22946 0.24008 Eigenvalues --- 0.24037 0.24278 0.24382 0.24572 0.25003 Eigenvalues --- 0.25376 0.25738 0.25987 0.27232 0.28413 Eigenvalues --- 0.29209 0.30210 0.30687 0.31932 0.32656 Eigenvalues --- 0.33265 0.34205 0.34396 0.35008 0.35157 Eigenvalues --- 0.35311 0.35334 0.35420 0.35447 0.35475 Eigenvalues --- 0.35580 0.35673 0.35784 0.35821 0.35984 Eigenvalues --- 0.36053 0.36265 0.36944 0.40553 0.42334 Eigenvalues --- 0.42765 0.43927 0.44240 0.46104 0.46493 Eigenvalues --- 0.46904 0.48088 0.48408 0.49329 0.50094 Eigenvalues --- 0.51116 0.51314 0.52353 0.52989 0.53420 Eigenvalues --- 0.55480 0.56319 0.57194 0.58923 0.60972 Eigenvalues --- 0.64978 0.67616 1.32243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.02104939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45147 0.54853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 -0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 -0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 -0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 -0.00000 0.00000 -0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 -0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 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A40 2.13981 -0.00000 -0.00000 0.00000 -0.00000 2.13981 A41 2.05604 -0.00000 0.00000 0.00000 0.00000 2.05604 A42 2.11815 -0.00000 -0.00000 -0.00000 -0.00000 2.11815 A43 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A44 2.18873 -0.00000 -0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 0.00000 -0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 -0.00000 -0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 -0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 -0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 -0.00000 -0.00000 0.00000 0.00000 1.93417 A53 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A54 2.24837 0.00000 -0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 0.00000 -0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 -0.00000 0.00000 0.00000 2.21277 A58 2.12078 -0.00000 -0.00000 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A77 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 -0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 0.00000 -0.00000 0.00000 -0.00000 3.13853 D5 -0.81120 0.00000 -0.00000 -0.00000 -0.00000 -0.81120 D6 1.74057 0.00000 -0.00000 -0.00000 -0.00000 1.74057 D7 2.96188 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 -0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 -0.00000 0.00000 -0.00000 3.13232 D18 -3.13019 0.00000 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D37 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 0.00000 0.00000 -2.56471 D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07120 -0.00000 0.00000 0.00000 0.00000 -0.07120 D43 0.09875 0.00000 -0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 -0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 -0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 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0.00059 D92 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000008 0.000004 NO Predicted change in Energy=-5.937820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709349 5.285931 7.306057 2 9 0 -1.132019 7.888758 3.767525 3 9 0 3.824117 9.716027 3.925537 4 8 0 3.137204 5.681919 4.877142 5 1 0 3.382471 5.430045 3.960826 6 7 0 5.340641 7.387225 0.974994 7 7 0 4.515205 5.989808 2.530327 8 7 0 5.004572 7.109610 3.115725 9 7 0 2.011234 7.549456 8.469800 10 7 0 -0.426754 9.364342 15.448257 11 6 0 4.736976 6.207081 1.248171 12 6 0 5.486757 7.928400 2.170739 13 6 0 4.929782 7.268103 4.558639 14 6 0 3.523758 6.994315 5.055542 15 6 0 2.376770 8.047389 4.913043 16 6 0 1.038658 7.524820 4.553917 17 6 0 0.082882 8.355057 4.103158 18 6 0 0.275928 9.786751 4.206036 19 6 0 1.551917 10.216171 4.186382 20 6 0 2.586357 9.399773 4.374143 21 6 0 3.027487 7.622826 6.287175 22 6 0 2.277768 6.933946 7.357451 23 6 0 1.070704 5.488960 8.885073 24 6 0 1.324053 6.746129 9.352992 25 6 0 0.940342 7.292939 10.667592 26 6 0 0.255312 6.518274 11.610237 27 6 0 -0.098473 7.045809 12.839119 28 6 0 0.231075 8.369217 13.147873 29 6 0 0.915476 9.152979 12.215256 30 6 0 1.264247 8.615021 10.988350 31 6 0 -0.133020 8.920120 14.420704 32 1 0 4.453381 5.489547 0.491665 33 1 0 5.923046 8.890426 2.394962 34 1 0 0.834128 6.469434 4.670660 35 1 0 -0.580763 10.405300 4.467114 36 1 0 3.631565 8.428660 6.690248 37 1 0 0.555353 4.676025 9.373834 38 1 0 -0.007031 5.490387 11.388556 39 1 0 -0.628952 6.437804 13.562607 40 1 0 1.170655 10.178753 12.454946 41 1 0 1.794221 9.215677 10.260163 42 1 0 5.267059 8.269169 4.807784 43 1 0 5.591562 6.537611 5.030680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231567 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845207 4.932308 4.201361 0.000000 5 H 3.743084 5.144246 4.308821 0.981443 0.000000 6 N 7.595003 7.067184 4.053254 4.794785 4.071876 7 N 5.583535 6.085048 4.038430 2.738835 1.908598 8 N 5.634109 6.220102 2.973665 2.937338 2.483213 9 N 2.563002 5.666265 5.350785 4.202701 5.167499 10 N 9.353705 11.794671 12.286850 11.747788 12.725957 11 C 6.834692 6.604566 4.507139 4.000561 3.130010 12 C 6.900938 6.808781 3.006543 4.229858 3.724810 13 C 4.674238 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961189 16 C 3.610640 2.337243 3.599310 2.811522 3.198953 17 C 4.724774 1.343901 3.985050 4.132021 4.411717 18 C 5.649974 2.403536 3.559962 5.048459 5.356457 19 C 5.836473 3.577123 2.341170 4.852806 5.129211 20 C 5.127276 4.059246 1.353999 3.791950 4.069812 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042409 4.680727 2.908288 3.875455 23 C 1.715336 6.066327 7.074346 4.513443 5.440215 24 C 2.543732 6.207683 6.672922 4.945028 5.919850 25 C 3.989908 7.229150 7.722876 6.399289 7.376657 26 C 4.707320 8.081525 9.056302 7.371524 8.335278 27 C 6.081132 9.169112 10.097957 8.701890 9.672216 28 C 6.768956 9.491038 9.988760 9.169087 10.147505 29 C 6.299566 8.783772 8.803218 8.416190 9.385196 30 C 4.983998 7.642635 7.592659 7.032632 8.001064 31 C 8.198772 10.749509 11.244596 10.595277 11.573606 32 H 7.348952 6.905372 5.481841 4.582764 3.631179 33 H 7.407191 7.256805 2.725762 4.921042 4.569539 34 H 3.018610 2.587638 4.476115 2.442739 2.842226 35 H 6.285869 2.669511 4.491255 6.025092 6.380965 36 H 3.735088 5.614762 3.055817 3.328113 4.062448 37 H 2.445280 6.678292 8.109894 5.281857 6.153194 38 H 4.433347 8.068327 9.393103 7.233355 8.164775 39 H 6.777823 9.914736 11.110792 9.496979 10.454727 40 H 7.123268 9.274571 8.944595 9.028397 9.979600 41 H 4.916996 7.244167 6.670706 6.577840 7.518989 42 H 5.272416 6.494233 2.225722 3.351859 3.511358 43 H 4.670719 6.973357 3.800990 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149769 0.000000 10 N 15.705005 14.236690 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204237 14.605617 13 C 3.609086 2.433097 1.453518 4.888176 12.315457 14 C 4.484006 2.892872 2.443153 3.775323 11.368030 15 C 4.972783 3.805769 3.318904 3.609996 10.981114 16 C 5.597739 4.305526 4.239018 4.034928 11.145309 17 C 6.194040 5.264379 5.171963 4.840980 11.401301 18 C 6.469055 5.932642 5.542197 5.118247 11.272077 19 C 5.715800 5.420861 4.766325 5.066557 11.466062 20 C 4.815666 4.329892 3.560369 4.530877 11.476764 21 C 5.798746 4.358206 3.772315 2.408735 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168487 2.302758 7.767648 24 C 9.313154 7.569955 7.251334 1.377527 6.860949 25 C 10.645091 8.982920 8.578011 2.458231 5.386504 26 C 11.820492 10.043442 9.749969 3.742852 4.826563 27 C 13.055956 11.343384 10.981327 4.878061 3.505847 28 C 13.238238 11.693914 11.181095 5.072015 2.591289 29 C 12.208335 10.805625 10.183198 4.219053 3.506930 30 C 10.880797 9.433907 8.845028 2.834874 4.828224 31 C 14.597871 13.098617 12.548919 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202759 33 H 2.148282 3.227062 2.129413 7.348750 14.523535 34 H 5.899910 4.285019 4.496693 4.121345 11.230624 35 H 7.507776 7.015454 6.624485 5.558398 11.031447 36 H 6.055547 4.902424 4.049970 2.562280 9.697844 37 H 10.039427 8.014988 8.054925 3.345665 7.735856 38 H 11.859084 9.958326 9.807028 4.102719 5.627154 39 H 13.963719 12.180897 11.888031 5.843205 3.487288 40 H 12.528794 11.279686 10.551758 4.847799 3.489255 41 H 10.106171 8.806835 8.110788 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117697 43 H 4.151312 2.776760 2.082977 5.066570 12.358659 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612198 1.516171 0.000000 15 C 4.731658 4.148061 2.692723 1.563602 0.000000 16 C 5.132441 5.062411 3.899586 2.590132 1.480741 17 C 5.867311 5.754837 4.988123 3.820769 2.452039 18 C 6.439251 5.894799 5.303421 4.366664 2.817584 19 C 5.903430 4.977919 4.498849 3.876073 2.431467 20 C 4.958845 3.928390 3.173278 2.670066 1.470810 21 C 5.506201 4.804835 2.594685 1.469092 1.578584 22 C 6.625657 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398493 6.064310 4.790498 4.901876 24 C 8.810604 8.385144 6.021591 4.834085 4.744959 25 C 10.213667 9.657650 7.296269 6.185330 5.978909 26 C 11.294005 10.883961 8.493406 7.339849 7.189658 27 C 12.587101 12.074275 9.690156 8.585295 8.363772 28 C 12.906621 12.178423 9.852169 8.844090 8.515868 29 C 11.981616 11.103537 8.848231 7.919878 7.528613 30 C 10.617396 9.800577 7.522733 6.552120 6.202360 31 C 14.303603 13.513958 11.208098 10.236553 9.871997 32 H 1.080547 3.136106 4.464358 4.894640 5.513932 33 H 3.149958 1.079869 2.880973 4.053456 4.430295 34 H 5.197545 5.479520 4.174302 2.767262 2.220008 35 H 7.500999 6.944291 6.341647 5.369186 3.808622 36 H 5.981099 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315647 7.002899 5.730056 5.880673 38 H 11.218140 11.004262 8.612791 7.405089 7.358875 39 H 13.434722 13.015316 10.614159 9.482873 9.297317 40 H 12.413082 11.377950 9.217080 8.392193 7.929547 41 H 9.946229 8.985026 6.792067 5.917249 5.504176 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072443 3.649119 2.647986 22 C 3.121590 4.174626 4.698646 4.621204 3.882738 23 C 4.785881 5.661891 6.402817 6.682498 6.159558 24 C 4.870208 5.629379 6.069193 6.227918 5.781365 25 C 6.118860 6.704858 6.957891 7.136202 6.837808 26 C 7.170663 7.730442 8.093550 8.394596 8.130060 27 C 8.376580 8.835385 9.065487 9.361882 9.187235 28 C 8.673020 9.045939 9.053610 9.244683 9.142633 29 C 7.833402 8.193657 8.059670 8.123930 8.020960 30 C 6.530034 6.990641 6.953381 6.993797 6.790548 31 C 10.033602 10.335263 10.259519 10.452755 10.419140 32 H 5.683710 6.352581 7.050790 6.664113 5.818013 33 H 5.512097 6.108360 5.997777 4.906480 3.912810 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392221 4.390447 3.713418 2.720269 37 H 5.619681 6.445039 7.273495 7.654803 7.171868 38 H 7.207265 7.828885 8.374211 8.754122 8.438659 39 H 9.225997 9.678003 9.978962 10.341462 10.175429 40 H 8.335888 8.617509 8.306546 8.277433 8.240777 41 H 5.999260 6.448105 6.267678 6.160399 5.941937 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338138 7.345651 9.049408 9.481287 10.915271 33 H 5.014020 6.460817 8.788443 8.611790 9.788549 34 H 2.958760 3.085241 4.333425 4.716017 6.054142 35 H 4.906552 5.345610 6.812936 6.394502 7.102568 36 H 1.084779 2.124170 4.474048 3.904578 4.934755 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206920 7.349207 43 H 3.054661 4.068437 6.032758 6.077623 7.347050 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649174 12.782022 11.406995 33 H 11.075721 12.195972 12.177655 11.026462 9.778884 34 H 6.963845 8.241704 8.708386 8.008056 6.685936 35 H 8.175096 9.033784 8.953228 7.990040 7.009685 36 H 6.265377 7.323529 7.298478 6.198991 4.910458 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735907 9.743111 8.636436 7.371669 43 H 8.471512 9.675045 9.898405 8.962369 7.650824 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099732 5.614549 6.077589 0.000000 35 H 10.073737 8.081549 6.992009 4.187408 0.000000 36 H 8.612409 6.909139 4.890153 3.967739 5.156854 37 H 6.630015 9.733928 9.761043 5.041218 7.628319 38 H 4.579614 11.774443 11.296496 6.840776 8.508343 39 H 2.672858 14.056274 13.178025 9.011567 9.923273 40 H 2.673562 13.262165 11.200369 8.629449 8.180724 41 H 4.594748 10.787898 8.889003 6.301284 6.373003 42 H 11.045036 5.197813 2.576430 4.786306 6.235073 43 H 11.252544 4.795471 3.548609 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629248 2.244676 0.000000 39 H 8.327355 4.695985 2.451711 0.000000 40 H 6.507737 6.336550 4.950243 4.296534 0.000000 41 H 4.091397 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879426 10.712786 8.882911 43 H 3.189329 6.905932 8.536013 10.559288 9.376676 41 42 43 41 H 0.000000 42 H 6.533370 0.000000 43 H 6.995666 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194848 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968553576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000011 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2153 413. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001079 0.000000136 -0.000000439 2 9 0.000000586 0.000001963 -0.000000413 3 9 0.000001369 -0.000000252 0.000000573 4 8 -0.000000578 -0.000000124 -0.000000154 5 1 -0.000000539 -0.000000069 -0.000000187 6 7 0.000000745 -0.000000433 0.000000412 7 7 -0.000000068 -0.000000346 0.000000075 8 7 0.000000337 -0.000000632 0.000000309 9 7 -0.000000237 -0.000000189 0.000000003 10 7 -0.000000391 -0.000000267 -0.000000140 11 6 0.000000180 -0.000000235 0.000000152 12 6 0.000000794 -0.000000685 0.000000536 13 6 0.000000181 -0.000000857 0.000000329 14 6 0.000000032 -0.000000208 0.000000087 15 6 0.000000469 0.000000169 0.000000064 16 6 0.000000303 0.000000874 -0.000000163 17 6 0.000000700 0.000001403 -0.000000179 18 6 0.000001345 0.000001246 0.000000087 19 6 0.000001545 0.000000715 0.000000337 20 6 0.000001149 0.000000238 0.000000376 21 6 0.000000117 -0.000000302 0.000000177 22 6 -0.000000362 -0.000000119 -0.000000112 23 6 -0.000001220 0.000000181 -0.000000490 24 6 -0.000000711 -0.000000026 -0.000000252 25 6 -0.000000666 -0.000000070 -0.000000226 26 6 -0.000001125 0.000000082 -0.000000468 27 6 -0.000001086 -0.000000041 -0.000000438 28 6 -0.000000521 -0.000000169 -0.000000176 29 6 -0.000000016 -0.000000268 0.000000009 30 6 -0.000000119 -0.000000275 0.000000020 31 6 -0.000000531 -0.000000114 0.000000078 32 1 -0.000000015 0.000000023 -0.000000020 33 1 0.000001208 -0.000000929 0.000000734 34 1 -0.000000175 0.000000937 -0.000000369 35 1 0.000001591 0.000001605 0.000000068 36 1 0.000000404 -0.000000606 0.000000330 37 1 -0.000001624 0.000000314 -0.000000699 38 1 -0.000001551 0.000000240 -0.000000636 39 1 -0.000001447 0.000000151 -0.000000561 40 1 0.000000364 -0.000000442 0.000000288 41 1 0.000000241 -0.000000377 0.000000217 42 1 0.000000600 -0.000001032 0.000000549 43 1 -0.000000201 -0.000001210 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000017 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 52 DE= -4.64D-11 DEPred=-5.94D-12 R= 7.81D+00 Trust test= 7.81D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00079 0.00213 0.00296 0.00444 0.00980 Eigenvalues --- 0.01256 0.01490 0.01537 0.01566 0.01820 Eigenvalues --- 0.01881 0.01923 0.01972 0.02072 0.02108 Eigenvalues --- 0.02124 0.02170 0.02180 0.02210 0.02220 Eigenvalues --- 0.02233 0.02237 0.02250 0.02264 0.02411 Eigenvalues --- 0.02458 0.02532 0.02575 0.02609 0.02637 Eigenvalues --- 0.02870 0.03691 0.04384 0.05257 0.05698 Eigenvalues --- 0.05742 0.05894 0.06605 0.06657 0.07462 Eigenvalues --- 0.08157 0.08497 0.09217 0.10201 0.12214 Eigenvalues --- 0.13059 0.14768 0.15723 0.15869 0.15969 Eigenvalues --- 0.15998 0.16001 0.16008 0.16030 0.16112 Eigenvalues --- 0.16527 0.17662 0.19916 0.20405 0.20983 Eigenvalues --- 0.22020 0.22461 0.22862 0.22940 0.23925 Eigenvalues --- 0.24004 0.24245 0.24314 0.24571 0.25005 Eigenvalues --- 0.25312 0.25733 0.26015 0.27049 0.28126 Eigenvalues --- 0.28984 0.30145 0.30573 0.31906 0.32612 Eigenvalues --- 0.33270 0.34157 0.34363 0.35003 0.35155 Eigenvalues --- 0.35273 0.35338 0.35411 0.35446 0.35475 Eigenvalues --- 0.35569 0.35673 0.35751 0.35794 0.35949 Eigenvalues --- 0.36013 0.36221 0.36921 0.40699 0.42339 Eigenvalues --- 0.42761 0.43507 0.44240 0.46080 0.46345 Eigenvalues --- 0.46873 0.47795 0.48373 0.49151 0.49974 Eigenvalues --- 0.51002 0.51226 0.52330 0.52925 0.53357 Eigenvalues --- 0.55215 0.56308 0.57047 0.58928 0.60931 Eigenvalues --- 0.64954 0.67509 1.28643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.27007494D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.94232752D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 -0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 -0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 -0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 -0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D5 -0.81120 -0.00000 0.00000 0.00000 0.00000 -0.81119 D6 1.74057 -0.00000 0.00000 0.00000 0.00000 1.74057 D7 2.96187 0.00000 0.00000 0.00000 0.00000 2.96188 D8 -0.00839 0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 -0.00000 0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 0.00000 0.00000 -0.00000 -0.00000 3.12700 D14 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 -0.00000 0.00000 0.00000 0.00000 -3.13019 D19 0.00771 -0.00000 0.00000 0.00000 0.00000 0.00771 D20 -0.87467 -0.00000 0.00000 -0.00001 -0.00001 -0.87467 D21 -3.02940 -0.00000 0.00000 -0.00001 -0.00001 -3.02941 D22 1.18310 -0.00000 0.00000 -0.00001 -0.00001 1.18310 D23 2.24841 -0.00000 0.00000 -0.00001 -0.00001 2.24840 D24 0.09368 -0.00000 0.00000 -0.00001 -0.00001 0.09367 D25 -1.97700 -0.00000 0.00000 -0.00001 -0.00001 -1.97701 D26 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D28 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 D29 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D30 1.14594 -0.00000 0.00000 -0.00000 -0.00000 1.14594 D31 -1.35999 -0.00000 0.00000 -0.00000 -0.00000 -1.35999 D32 -2.66816 -0.00000 0.00000 -0.00000 -0.00000 -2.66816 D33 -3.02431 -0.00000 0.00000 -0.00000 -0.00000 -3.02431 D34 0.75294 -0.00000 0.00000 0.00000 0.00000 0.75294 D35 -0.55522 -0.00000 0.00000 -0.00000 -0.00000 -0.55522 D36 -0.92812 -0.00000 0.00000 -0.00000 -0.00000 -0.92812 D37 2.84913 -0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 -0.00000 0.00000 -0.00000 -0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 -0.00000 -0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 -0.00000 -0.00000 -2.56471 D41 2.45217 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 -0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 -0.00000 0.00000 -0.00001 -0.00001 -0.10409 D76 3.01146 -0.00000 0.00000 -0.00001 -0.00001 3.01146 D77 1.23211 -0.00000 0.00000 -0.00001 -0.00001 1.23211 D78 -1.93552 -0.00000 0.00000 -0.00001 -0.00001 -1.93553 D79 -2.69909 -0.00000 0.00000 -0.00001 -0.00001 -2.69910 D80 0.41646 -0.00000 0.00000 -0.00001 -0.00001 0.41645 D81 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12847 0.00000 0.00000 0.00002 0.00002 -3.12846 D86 0.01316 0.00000 0.00000 0.00002 0.00002 0.01317 D87 0.01328 0.00000 0.00000 0.00002 0.00002 0.01330 D88 -3.12827 -0.00000 0.00000 0.00002 0.00002 -3.12826 D89 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D91 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.534277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709333 5.285936 7.306051 2 9 0 -1.132017 7.888765 3.767510 3 9 0 3.824122 9.716029 3.925544 4 8 0 3.137199 5.681920 4.877141 5 1 0 3.382472 5.430043 3.960828 6 7 0 5.340641 7.387223 0.974998 7 7 0 4.515214 5.989801 2.530333 8 7 0 5.004575 7.109607 3.115729 9 7 0 2.011230 7.549457 8.469799 10 7 0 -0.426740 9.364336 15.448265 11 6 0 4.736984 6.207075 1.248176 12 6 0 5.486754 7.928400 2.170742 13 6 0 4.929781 7.268101 4.558643 14 6 0 3.523755 6.994316 5.055542 15 6 0 2.376769 8.047391 4.913041 16 6 0 1.038657 7.524824 4.553910 17 6 0 0.082884 8.355062 4.103148 18 6 0 0.275931 9.786756 4.206027 19 6 0 1.551921 10.216174 4.186379 20 6 0 2.586359 9.399775 4.374143 21 6 0 3.027482 7.622827 6.287175 22 6 0 2.277760 6.933948 7.357449 23 6 0 1.070691 5.488964 8.885068 24 6 0 1.324046 6.746131 9.352990 25 6 0 0.940340 7.292939 10.667592 26 6 0 0.255326 6.518269 11.610244 27 6 0 -0.098456 7.045802 12.839128 28 6 0 0.231081 8.369215 13.147877 29 6 0 0.915467 9.152982 12.215253 30 6 0 1.264234 8.615025 10.988345 31 6 0 -0.133010 8.920116 14.420710 32 1 0 4.453394 5.489538 0.491671 33 1 0 5.923035 8.890429 2.394965 34 1 0 0.834126 6.469438 4.670651 35 1 0 -0.580760 10.405305 4.467101 36 1 0 3.631560 8.428660 6.690248 37 1 0 0.555335 4.676030 9.373827 38 1 0 -0.007007 5.490377 11.388568 39 1 0 -0.628922 6.437793 13.562622 40 1 0 1.170637 10.178759 12.454939 41 1 0 1.794196 9.215685 10.260154 42 1 0 5.267059 8.269167 4.807789 43 1 0 5.591558 6.537608 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231564 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144248 4.308824 0.981443 0.000000 6 N 7.595001 7.067175 4.053256 4.794782 4.071874 7 N 5.583537 6.085054 4.038439 2.738837 1.908599 8 N 5.634110 6.220101 2.973668 2.937338 2.483212 9 N 2.563002 5.666274 5.350782 4.202701 5.167499 10 N 9.353705 11.794692 12.286847 11.747788 12.725956 11 C 6.834692 6.604566 4.507147 4.000561 3.130009 12 C 6.900936 6.808771 3.006541 4.229855 3.724808 13 C 4.674239 6.144632 2.759646 2.414697 2.475884 14 C 3.357898 4.912767 2.962235 1.379723 1.914500 15 C 3.714513 3.694453 2.419573 2.484954 2.961191 16 C 3.610638 2.337243 3.599310 2.811521 3.198956 17 C 4.724771 1.343901 3.985051 4.132021 4.411719 18 C 5.649971 2.403536 3.559962 5.048458 5.356460 19 C 5.836471 3.577123 2.341170 4.852806 5.129214 20 C 5.127274 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870407 3.254755 2.401532 3.216552 22 C 1.744046 5.042412 4.680724 2.908288 3.875455 23 C 1.715336 6.066331 7.074344 4.513443 5.440216 24 C 2.543733 6.207693 6.672919 4.945027 5.919850 25 C 3.989908 7.229164 7.722873 6.399289 7.376657 26 C 4.707320 8.081551 9.056301 7.371523 8.335277 27 C 6.081132 9.169138 10.097956 8.701889 9.672215 28 C 6.768956 9.491056 9.988757 9.169086 10.147505 29 C 6.299566 8.783780 8.803214 8.416190 9.385196 30 C 4.983998 7.642639 7.592654 7.032632 8.001065 31 C 8.198772 10.749529 11.244593 10.595277 11.573606 32 H 7.348953 6.905377 5.481851 4.582764 3.631179 33 H 7.407188 7.256788 2.725752 4.921038 4.569536 34 H 3.018609 2.587638 4.476115 2.442738 2.842227 35 H 6.285866 2.669511 4.491255 6.025092 6.380968 36 H 3.735089 5.614762 3.055812 3.328113 4.062448 37 H 2.445280 6.678294 8.109892 5.281858 6.153194 38 H 4.433347 8.068361 9.393104 7.233353 8.164774 39 H 6.777824 9.914769 11.110793 9.496978 10.454726 40 H 7.123268 9.274573 8.944589 9.028396 9.979601 41 H 4.916996 7.244161 6.670699 6.577840 7.518990 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670722 6.973356 3.800990 2.603777 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631721 6.149768 0.000000 10 N 15.705003 14.236691 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204234 14.605613 13 C 3.609086 2.433096 1.453518 4.888174 12.315453 14 C 4.484004 2.892875 2.443153 3.775323 11.368029 15 C 4.972779 3.805775 3.318905 3.609999 10.981118 16 C 5.597732 4.305532 4.239018 4.034934 11.145320 17 C 6.194033 5.264386 5.171962 4.840988 11.401317 18 C 6.469049 5.932650 5.542197 5.118254 11.272094 19 C 5.715796 5.420869 4.766326 5.066561 11.466072 20 C 4.815663 4.329900 3.560371 4.530878 11.476768 21 C 5.798744 4.358209 3.772315 2.408735 9.944349 22 C 7.093826 5.403579 5.045648 1.298928 8.870311 23 C 9.187223 7.245567 7.168487 2.302758 7.767648 24 C 9.313151 7.569957 7.251333 1.377527 6.860949 25 C 10.645088 8.982922 8.578009 2.458231 5.386504 26 C 11.820489 10.043442 9.749966 3.742852 4.826564 27 C 13.055953 11.343384 10.981324 4.878061 3.505847 28 C 13.238235 11.693915 11.181093 5.072015 2.591290 29 C 12.208333 10.805627 10.183198 4.219053 3.506930 30 C 10.880795 9.433909 8.845028 2.834874 4.828224 31 C 14.597869 13.098618 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348745 14.523529 34 H 5.899903 4.285023 4.496692 4.121352 11.230635 35 H 7.507769 7.015462 6.624485 5.558406 11.031468 36 H 6.055546 4.902426 4.049971 2.562278 9.697842 37 H 10.039425 8.014990 8.054925 3.345665 7.735857 38 H 11.859081 9.958325 9.807024 4.102718 5.627154 39 H 13.963716 12.180897 11.888028 5.843205 3.487288 40 H 12.528792 11.279688 10.551758 4.847799 3.489255 41 H 10.106169 8.806838 8.110789 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117693 43 H 4.151313 2.776756 2.082976 5.066566 12.358652 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612194 1.516171 0.000000 15 C 4.731660 4.148055 2.692723 1.563602 0.000000 16 C 5.132442 5.062403 3.899586 2.590132 1.480741 17 C 5.867313 5.754827 4.988122 3.820769 2.452039 18 C 6.439254 5.894789 5.303421 4.366664 2.817584 19 C 5.903435 4.977912 4.498850 3.876074 2.431467 20 C 4.958849 3.928384 3.173279 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625657 6.179684 3.870166 2.618190 2.687878 23 C 8.501735 8.398490 6.064310 4.790499 4.901876 24 C 8.810604 8.385141 6.021590 4.834085 4.744961 25 C 10.213667 9.657647 7.296267 6.185330 5.978912 26 C 11.294005 10.883956 8.493401 7.339848 7.189664 27 C 12.587101 12.074270 9.690150 8.585294 8.363778 28 C 12.906621 12.178419 9.852165 8.844090 8.515872 29 C 11.981616 11.103533 8.848229 7.919877 7.528615 30 C 10.617396 9.800573 7.522732 6.552120 6.202360 31 C 14.303604 13.513954 11.208094 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053451 4.430285 34 H 5.197545 5.479513 4.174302 2.767262 2.220008 35 H 7.501002 6.944282 6.341647 5.369186 3.808622 36 H 5.981100 4.911002 2.752457 2.177437 2.208695 37 H 9.265878 9.315644 7.002900 5.730057 5.880673 38 H 11.218139 11.004257 8.612784 7.405088 7.358883 39 H 13.434722 13.015311 10.614152 9.482871 9.297325 40 H 12.413083 11.377947 9.217080 8.392193 7.929547 41 H 9.946229 8.985024 6.792069 5.917249 5.504173 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647985 22 C 3.121593 4.174628 4.698648 4.621205 3.882738 23 C 4.785884 5.661894 6.402819 6.682499 6.159557 24 C 4.870214 5.629386 6.069199 6.227922 5.781366 25 C 6.118868 6.704868 6.957901 7.136208 6.837810 26 C 7.170677 7.730462 8.093569 8.394608 8.130065 27 C 8.376594 8.835406 9.065508 9.361895 9.187241 28 C 8.673029 9.045954 9.053624 9.244692 9.142636 29 C 7.833406 8.193663 8.059676 8.123932 8.020960 30 C 6.530036 6.990644 6.953383 6.993797 6.790547 31 C 10.033613 10.335278 10.259534 10.452765 10.419144 32 H 5.683714 6.352586 7.050796 6.664121 5.818020 33 H 5.512085 6.108345 5.997761 4.906466 3.912798 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720267 37 H 5.619682 6.445040 7.273496 7.654803 7.171867 38 H 7.207284 7.828911 8.374235 8.754139 8.438667 39 H 9.226015 9.678029 9.978987 10.341479 10.175438 40 H 8.335889 8.617510 8.306546 8.277431 8.240774 41 H 5.999255 6.448099 6.267671 6.160391 5.941930 42 H 4.300916 5.232548 5.251338 4.240193 2.941509 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306976 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345652 9.049409 9.481288 10.915272 33 H 5.014015 6.460813 8.788439 8.611785 9.788544 34 H 2.958761 3.085244 4.333428 4.716024 6.054150 35 H 4.906553 5.345612 6.812939 6.394510 7.102581 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054661 4.068436 6.032758 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782023 11.406997 33 H 11.075715 12.195965 12.177649 11.026456 9.778878 34 H 6.963860 8.241718 8.708396 8.008060 6.685940 35 H 8.175120 9.033809 8.953246 7.990047 7.009688 36 H 6.265374 7.323526 7.298476 6.198990 4.910458 37 H 2.912973 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735901 9.743107 8.636434 7.371668 43 H 8.471502 9.675035 9.898399 8.962367 7.650824 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099743 5.614551 6.077577 0.000000 35 H 10.073757 8.081555 6.991993 4.187408 0.000000 36 H 8.612407 6.909140 4.890149 3.967740 5.156855 37 H 6.630016 9.733928 9.761039 5.041220 7.628320 38 H 4.579614 11.774445 11.296489 6.840795 8.508373 39 H 2.672859 14.056276 13.178018 9.011584 9.923304 40 H 2.673562 13.262166 11.200364 8.629451 8.180725 41 H 4.594748 10.787899 8.888999 6.301281 6.372995 42 H 11.045032 5.197813 2.576430 4.786306 6.235074 43 H 11.252537 4.795469 3.548615 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629245 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507737 6.336550 4.950243 4.296534 0.000000 41 H 4.091398 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879420 10.712779 8.882911 43 H 3.189329 6.905932 8.536000 10.559275 9.376676 41 42 43 41 H 0.000000 42 H 6.533372 0.000000 43 H 6.995670 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966407484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000021 0.000014 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1194 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2870. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1677 194. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001057 0.000000144 -0.000000427 2 9 0.000000642 0.000001990 -0.000000400 3 9 0.000001391 -0.000000253 0.000000560 4 8 -0.000000550 -0.000000116 -0.000000179 5 1 -0.000000536 -0.000000035 -0.000000170 6 7 0.000000748 -0.000000448 0.000000488 7 7 -0.000000137 -0.000000346 0.000000050 8 7 0.000000277 -0.000000659 0.000000319 9 7 -0.000000233 -0.000000186 -0.000000089 10 7 -0.000000470 -0.000000142 0.000000098 11 6 0.000000219 -0.000000196 0.000000140 12 6 0.000000861 -0.000000688 0.000000418 13 6 0.000000233 -0.000000840 0.000000363 14 6 -0.000000049 -0.000000339 0.000000135 15 6 0.000000570 0.000000224 0.000000132 16 6 0.000000265 0.000000870 -0.000000197 17 6 0.000000653 0.000001362 -0.000000187 18 6 0.000001399 0.000001302 0.000000100 19 6 0.000001495 0.000000632 0.000000359 20 6 0.000001110 0.000000280 0.000000321 21 6 0.000000101 -0.000000260 0.000000126 22 6 -0.000000337 -0.000000080 -0.000000068 23 6 -0.000001214 0.000000115 -0.000000475 24 6 -0.000000703 -0.000000034 -0.000000286 25 6 -0.000000662 -0.000000084 -0.000000221 26 6 -0.000001168 0.000000065 -0.000000370 27 6 -0.000001066 0.000000107 -0.000000396 28 6 -0.000000518 -0.000000133 -0.000000168 29 6 -0.000000084 -0.000000368 0.000000126 30 6 -0.000000112 -0.000000172 0.000000086 31 6 -0.000000402 -0.000000347 -0.000000369 32 1 -0.000000035 0.000000026 -0.000000011 33 1 0.000001209 -0.000000934 0.000000746 34 1 -0.000000175 0.000000932 -0.000000358 35 1 0.000001586 0.000001593 0.000000065 36 1 0.000000394 -0.000000632 0.000000339 37 1 -0.000001640 0.000000314 -0.000000690 38 1 -0.000001567 0.000000235 -0.000000655 39 1 -0.000001449 0.000000161 -0.000000600 40 1 0.000000370 -0.000000466 0.000000269 41 1 0.000000255 -0.000000386 0.000000214 42 1 0.000000598 -0.000001012 0.000000547 43 1 -0.000000213 -0.000001196 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000646 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 0.000000026 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 53 DE= 1.91D-11 DEPred=-1.53D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00254 0.00291 0.00424 0.00988 Eigenvalues --- 0.01264 0.01505 0.01545 0.01564 0.01820 Eigenvalues --- 0.01879 0.01920 0.01964 0.02075 0.02107 Eigenvalues --- 0.02124 0.02170 0.02180 0.02211 0.02218 Eigenvalues --- 0.02233 0.02240 0.02254 0.02268 0.02420 Eigenvalues --- 0.02462 0.02533 0.02574 0.02606 0.02643 Eigenvalues --- 0.02902 0.03676 0.04295 0.05249 0.05683 Eigenvalues --- 0.05757 0.05890 0.06611 0.06639 0.07493 Eigenvalues --- 0.08412 0.08506 0.09202 0.10317 0.12396 Eigenvalues --- 0.13048 0.14748 0.15755 0.15868 0.15972 Eigenvalues --- 0.15993 0.16001 0.16009 0.16026 0.16122 Eigenvalues --- 0.16560 0.17657 0.19927 0.20384 0.21008 Eigenvalues --- 0.22039 0.22447 0.22820 0.22940 0.24002 Eigenvalues --- 0.24044 0.24306 0.24369 0.24588 0.25003 Eigenvalues --- 0.25375 0.25714 0.25985 0.27164 0.28366 Eigenvalues --- 0.29094 0.30146 0.30740 0.31984 0.32572 Eigenvalues --- 0.33275 0.34192 0.34377 0.35004 0.35158 Eigenvalues --- 0.35288 0.35336 0.35417 0.35443 0.35474 Eigenvalues --- 0.35563 0.35679 0.35773 0.35805 0.35951 Eigenvalues --- 0.36019 0.36224 0.36883 0.40611 0.42331 Eigenvalues --- 0.42763 0.43662 0.44391 0.46090 0.46495 Eigenvalues --- 0.46888 0.48022 0.48408 0.49418 0.50133 Eigenvalues --- 0.51163 0.51319 0.52351 0.52832 0.53450 Eigenvalues --- 0.55046 0.56265 0.57256 0.58956 0.61039 Eigenvalues --- 0.64964 0.67405 1.28137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.52776066D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.28953054D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 0.00000 0.00000 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2.10110 A63 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 0.00000 0.00001 0.00001 3.13853 D5 -0.81119 -0.00000 0.00000 -0.00000 -0.00000 -0.81119 D6 1.74057 -0.00000 0.00000 -0.00000 -0.00000 1.74057 D7 2.96188 -0.00000 0.00000 0.00000 0.00000 2.96188 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D19 0.00771 -0.00000 0.00000 -0.00000 -0.00000 0.00771 D20 -0.87467 0.00000 0.00000 0.00001 0.00001 -0.87467 D21 -3.02941 0.00000 0.00000 0.00001 0.00001 -3.02940 D22 1.18310 0.00000 0.00000 0.00001 0.00001 1.18310 D23 2.24840 0.00000 0.00000 0.00001 0.00001 2.24841 D24 0.09367 0.00000 0.00000 0.00001 0.00001 0.09368 D25 -1.97701 0.00000 0.00000 0.00001 0.00001 -1.97700 D26 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D27 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D28 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D29 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D30 1.14594 -0.00000 0.00000 -0.00000 -0.00000 1.14593 D31 -1.35999 0.00000 0.00000 -0.00000 -0.00000 -1.36000 D32 -2.66816 -0.00000 0.00000 -0.00000 -0.00000 -2.66816 D33 -3.02431 -0.00000 0.00000 -0.00000 -0.00000 -3.02432 D34 0.75294 0.00000 0.00000 -0.00000 -0.00000 0.75294 D35 -0.55522 -0.00000 0.00000 -0.00000 -0.00000 -0.55522 D36 -0.92812 -0.00000 0.00000 -0.00000 -0.00000 -0.92812 D37 2.84913 0.00000 0.00000 -0.00000 -0.00000 2.84913 D38 1.54097 -0.00000 0.00000 -0.00000 -0.00000 1.54097 D39 -0.04135 0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 0.00000 0.00000 0.00000 0.00000 -2.56471 D41 2.45216 0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07120 0.00000 0.00000 0.00001 0.00001 -0.07119 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29111 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88519 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 0.00001 0.00001 0.05475 D54 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50365 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 0.00000 0.00000 0.00001 0.00001 -2.06357 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 -0.00000 0.00000 -0.00001 -0.00001 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10409 0.00000 0.00000 0.00001 0.00001 -0.10409 D76 3.01146 0.00000 0.00000 0.00001 0.00001 3.01146 D77 1.23211 -0.00000 0.00000 0.00000 0.00000 1.23211 D78 -1.93553 0.00000 0.00000 0.00001 0.00001 -1.93552 D79 -2.69910 -0.00000 0.00000 0.00001 0.00001 -2.69909 D80 0.41645 0.00000 0.00000 0.00001 0.00001 0.41646 D81 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12846 -0.00000 0.00000 -0.00007 -0.00007 -3.12852 D86 0.01317 -0.00000 0.00000 -0.00007 -0.00007 0.01311 D87 0.01330 -0.00000 0.00000 -0.00007 -0.00007 0.01323 D88 -3.12826 -0.00000 0.00000 -0.00007 -0.00007 -3.12833 D89 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00001 -0.00001 0.00154 D91 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14009 D93 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00001 0.00001 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000039 0.000004 NO Predicted change in Energy=-8.535232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709359 5.285930 7.306060 2 9 0 -1.132027 7.888731 3.767529 3 9 0 3.824097 9.716030 3.925522 4 8 0 3.137214 5.681921 4.877143 5 1 0 3.382487 5.430046 3.960829 6 7 0 5.340644 7.387228 0.974994 7 7 0 4.515219 5.989810 2.530332 8 7 0 5.004575 7.109619 3.115725 9 7 0 2.011231 7.549460 8.469798 10 7 0 -0.426743 9.364340 15.448261 11 6 0 4.736990 6.207079 1.248176 12 6 0 5.486753 7.928410 2.170736 13 6 0 4.929781 7.268118 4.558639 14 6 0 3.523758 6.994320 5.055541 15 6 0 2.376765 8.047386 4.913040 16 6 0 1.038655 7.524808 4.553917 17 6 0 0.082872 8.355038 4.103160 18 6 0 0.275909 9.786734 4.206037 19 6 0 1.551895 10.216161 4.186379 20 6 0 2.586342 9.399770 4.374136 21 6 0 3.027485 7.622831 6.287173 22 6 0 2.277769 6.933949 7.357451 23 6 0 1.070713 5.488959 8.885075 24 6 0 1.324054 6.746131 9.352991 25 6 0 0.940343 7.292942 10.667591 26 6 0 0.255263 6.518294 11.610215 27 6 0 -0.098519 7.045828 12.839098 28 6 0 0.231081 8.369218 13.147874 29 6 0 0.915529 9.152963 12.215278 30 6 0 1.264297 8.615006 10.988370 31 6 0 -0.133011 8.920120 14.420707 32 1 0 4.453403 5.489538 0.491673 33 1 0 5.923032 8.890441 2.394956 34 1 0 0.834133 6.469420 4.670661 35 1 0 -0.580786 10.405276 4.467117 36 1 0 3.631558 8.428669 6.690245 37 1 0 0.555369 4.676021 9.373839 38 1 0 -0.007124 5.490422 11.388515 39 1 0 -0.629037 6.437837 13.562570 40 1 0 1.170748 10.178723 12.454985 41 1 0 1.794307 9.215649 10.260200 42 1 0 5.267049 8.269188 4.807780 43 1 0 5.591567 6.537634 5.030683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231562 0.000000 3 F 5.960364 5.284614 0.000000 4 O 2.845210 4.932309 4.201360 0.000000 5 H 3.743086 5.144252 4.308819 0.981443 0.000000 6 N 7.595004 7.067194 4.053252 4.794783 4.071873 7 N 5.583536 6.085059 4.038431 2.738834 1.908596 8 N 5.634110 6.220109 2.973664 2.937337 2.483211 9 N 2.563002 5.666260 5.350790 4.202703 5.167500 10 N 9.353706 11.794675 12.286857 11.747789 12.725958 11 C 6.834693 6.604579 4.507139 4.000560 3.130008 12 C 6.900939 6.808787 3.006541 4.229856 3.724807 13 C 4.674239 6.144634 2.759647 2.414697 2.475884 14 C 3.357898 4.912767 2.962238 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484955 2.961191 16 C 3.610638 2.337243 3.599309 2.811523 3.198957 17 C 4.724770 1.343901 3.985049 4.132022 4.411722 18 C 5.649970 2.403536 3.559961 5.048459 5.356462 19 C 5.836470 3.577122 2.341170 4.852805 5.129213 20 C 5.127276 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870405 3.254762 2.401533 3.216553 22 C 1.744046 5.042405 4.680731 2.908289 3.875456 23 C 1.715336 6.066320 7.074349 4.513445 5.440218 24 C 2.543733 6.207677 6.672926 4.945030 5.919852 25 C 3.989909 7.229144 7.722881 6.399291 7.376659 26 C 4.707320 8.081484 9.056302 7.371528 8.335281 27 C 6.081133 9.169078 10.097957 8.701894 9.672219 28 C 6.768956 9.491038 9.988766 9.169088 10.147507 29 C 6.299566 8.783804 8.803230 8.416190 9.385197 30 C 4.983998 7.642669 7.592671 7.032632 8.001064 31 C 8.198772 10.749511 11.244603 10.595278 11.573607 32 H 7.348953 6.905389 5.481841 4.582762 3.631177 33 H 7.407191 7.256806 2.725759 4.921040 4.569536 34 H 3.018609 2.587638 4.476113 2.442739 2.842229 35 H 6.285862 2.669511 4.491255 6.025092 6.380970 36 H 3.735088 5.614761 3.055825 3.328114 4.062448 37 H 2.445280 6.678287 8.109897 5.281859 6.153197 38 H 4.433348 8.068254 9.393098 7.233361 8.164780 39 H 6.777824 9.914682 11.110790 9.496984 10.454731 40 H 7.123268 9.274627 8.944612 9.028395 9.979599 41 H 4.916996 7.244233 6.670725 6.577837 7.518988 42 H 5.272417 6.494231 2.225723 3.351859 3.511357 43 H 4.670721 6.973359 3.800991 2.603779 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202646 6.631720 6.149769 0.000000 10 N 15.705006 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204237 14.605616 13 C 3.609086 2.433097 1.453518 4.888175 12.315453 14 C 4.484006 2.892873 2.443153 3.775324 11.368030 15 C 4.972786 3.805773 3.318906 3.609996 10.981116 16 C 5.597744 4.305533 4.239022 4.034927 11.145313 17 C 6.194049 5.264389 5.171968 4.840976 11.401304 18 C 6.469066 5.932653 5.542203 5.118242 11.272078 19 C 5.715809 5.420869 4.766330 5.066553 11.466063 20 C 4.815670 4.329898 3.560372 4.530877 11.476767 21 C 5.798747 4.358207 3.772315 2.408735 9.944349 22 C 7.093830 5.403578 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168487 2.302758 7.767649 24 C 9.313154 7.569956 7.251335 1.377527 6.860949 25 C 10.645092 8.982921 8.578011 2.458231 5.386504 26 C 11.820494 10.043445 9.749974 3.742853 4.826564 27 C 13.055957 11.343386 10.981331 4.878061 3.505847 28 C 13.238238 11.693914 11.181094 5.072015 2.591290 29 C 12.208335 10.805623 10.183193 4.219053 3.506930 30 C 10.880797 9.433905 8.845022 2.834873 4.828224 31 C 14.597872 13.098617 12.548917 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227061 2.129413 7.348749 14.523533 34 H 5.899912 4.285023 4.496695 4.121346 11.230630 35 H 7.507787 7.015465 6.624491 5.558390 11.031446 36 H 6.055549 4.902424 4.049971 2.562279 9.697842 37 H 10.039427 8.014989 8.054926 3.345665 7.735857 38 H 11.859086 9.958332 9.807037 4.102719 5.627154 39 H 13.963721 12.180902 11.888038 5.843205 3.487288 40 H 12.528794 11.279682 10.551749 4.847799 3.489255 41 H 10.106170 8.806830 8.110777 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117692 43 H 4.151312 2.776759 2.082976 5.066567 12.358651 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612198 1.516172 0.000000 15 C 4.731663 4.148062 2.692722 1.563601 0.000000 16 C 5.132448 5.062413 3.899587 2.590132 1.480742 17 C 5.867323 5.754842 4.988124 3.820770 2.452040 18 C 6.439264 5.894804 5.303422 4.366665 2.817584 19 C 5.903440 4.977924 4.498849 3.876073 2.431466 20 C 4.958850 3.928392 3.173278 2.670066 1.470810 21 C 5.506202 4.804835 2.594684 1.469092 1.578583 22 C 6.625658 6.179688 3.870166 2.618191 2.687877 23 C 8.501736 8.398493 6.064311 4.790498 4.901875 24 C 8.810605 8.385144 6.021591 4.834085 4.744958 25 C 10.213668 9.657650 7.296268 6.185331 5.978908 26 C 11.294007 10.883964 8.493414 7.339851 7.189648 27 C 12.587102 12.074277 9.690161 8.585296 8.363764 28 C 12.906622 12.178422 9.852166 8.844090 8.515869 29 C 11.981616 11.103533 8.848219 7.919876 7.528624 30 C 10.617396 9.800573 7.522721 6.552118 6.202371 31 C 14.303604 13.513957 11.208094 10.236552 9.871999 32 H 1.080547 3.136106 4.464358 4.894640 5.513938 33 H 3.149958 1.079869 2.880972 4.053455 4.430294 34 H 5.197549 5.479521 4.174302 2.767262 2.220008 35 H 7.501013 6.944297 6.341647 5.369185 3.808622 36 H 5.981101 4.911005 2.752455 2.177437 2.208696 37 H 9.265878 9.315647 7.002899 5.730056 5.880673 38 H 11.218142 11.004269 8.612807 7.405093 7.358856 39 H 13.434724 13.015321 10.614170 9.482875 9.297304 40 H 12.413083 11.377943 9.217062 8.392190 7.929565 41 H 9.946228 8.985019 6.792045 5.917244 5.504199 42 H 4.147776 2.668034 1.085340 2.173876 2.900693 43 H 3.891906 3.181909 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738554 4.072441 3.649118 2.647987 22 C 3.121589 4.174623 4.698642 4.621202 3.882739 23 C 4.785878 5.661885 6.402810 6.682493 6.159557 24 C 4.870206 5.629373 6.069186 6.227913 5.781364 25 C 6.118859 6.704853 6.957884 7.136198 6.837808 26 C 7.170642 7.730409 8.093514 8.394571 8.130047 27 C 8.376563 8.835358 9.065457 9.361861 9.187226 28 C 8.673021 9.045939 9.053608 9.244682 9.142635 29 C 7.833422 8.193684 8.059697 8.123951 8.020975 30 C 6.530056 6.990670 6.953410 6.993819 6.790564 31 C 10.033605 10.335265 10.259518 10.452756 10.419143 32 H 5.683719 6.352596 7.050805 6.664125 5.818020 33 H 5.512097 6.108362 5.997779 4.906482 3.912809 34 H 1.081342 2.107606 3.395889 3.845487 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392220 4.390446 3.713418 2.720272 37 H 5.619679 6.445035 7.273490 7.654799 7.171868 38 H 7.207226 7.828827 8.374151 8.754080 8.438637 39 H 9.225970 9.677960 9.978915 10.341429 10.175413 40 H 8.335921 8.617556 8.306596 8.277471 8.240801 41 H 5.999301 6.448162 6.267739 6.160445 5.941967 42 H 4.300914 5.232547 5.251335 4.240189 2.941505 43 H 4.683036 5.874434 6.284339 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419865 28 C 7.446219 6.306975 5.212709 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127548 3.772730 2.484095 1.398463 31 C 8.821908 7.723103 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481288 10.915272 33 H 5.014019 6.460817 8.788443 8.611790 9.788549 34 H 2.958760 3.085241 4.333424 4.716017 6.054142 35 H 4.906549 5.345604 6.812927 6.394492 7.102558 36 H 1.084779 2.124169 4.474047 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725609 2.737188 2.160209 39 H 8.228351 6.870164 5.066407 4.650823 3.402214 40 H 6.929787 6.143200 5.894756 4.629098 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760802 4.149635 6.477904 6.206920 7.349206 43 H 3.054658 4.068435 6.032758 6.077622 7.347047 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452681 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782025 11.406998 33 H 11.075725 12.195974 12.177653 11.026456 9.778878 34 H 6.963827 8.241690 8.708390 8.008076 6.685958 35 H 8.175051 9.033745 8.953223 7.990072 7.009718 36 H 6.265381 7.323532 7.298476 6.198984 4.910451 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401880 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628832 9.735913 9.743108 8.636423 7.371655 43 H 8.471526 9.675055 9.898399 8.962347 7.650802 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099738 5.614555 6.077587 0.000000 35 H 10.073735 8.081565 6.992012 4.187408 0.000000 36 H 8.612406 6.909140 4.890153 3.967740 5.156851 37 H 6.630016 9.733928 9.761042 5.041218 7.628311 38 H 4.579614 11.774442 11.296503 6.840740 8.508269 39 H 2.672858 14.056273 13.178030 9.011543 9.923214 40 H 2.673562 13.262169 11.200360 8.629481 8.180784 41 H 4.594748 10.787901 8.888993 6.301321 6.373075 42 H 11.045031 5.197813 2.576430 4.786304 6.235070 43 H 11.252536 4.795470 3.548609 4.771524 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629257 2.244675 0.000000 39 H 8.327360 4.695985 2.451711 0.000000 40 H 6.507726 6.336551 4.950243 4.296533 0.000000 41 H 4.091382 4.788405 4.289005 4.949190 2.476574 42 H 2.498787 7.480619 8.879443 10.712797 8.882891 43 H 3.189325 6.905932 8.536042 10.559307 9.376643 41 42 43 41 H 0.000000 42 H 6.533345 0.000000 43 H 6.995626 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966792282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000054 -0.000041 0.000028 Rot= 1.000000 0.000001 -0.000000 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2021 767. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1159 226. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001045 0.000000293 -0.000000456 2 9 0.000000422 0.000001898 -0.000000473 3 9 0.000001185 -0.000000290 0.000000674 4 8 -0.000000682 -0.000000218 0.000000078 5 1 -0.000000532 -0.000000156 -0.000000346 6 7 0.000000683 -0.000000548 0.000000368 7 7 -0.000000035 -0.000000307 0.000000107 8 7 0.000000262 -0.000000603 0.000000237 9 7 -0.000000165 -0.000000240 0.000000018 10 7 -0.000000303 -0.000000413 -0.000000466 11 6 0.000000176 -0.000000215 0.000000028 12 6 0.000000869 -0.000000677 0.000000792 13 6 0.000000229 -0.000000913 0.000000401 14 6 0.000000265 0.000000102 -0.000000012 15 6 0.000000189 0.000000074 -0.000000077 16 6 0.000000448 0.000000801 -0.000000098 17 6 0.000000859 0.000001614 -0.000000089 18 6 0.000001141 0.000000983 0.000000023 19 6 0.000001687 0.000000793 0.000000333 20 6 0.000001453 0.000000300 0.000000337 21 6 0.000000025 -0.000000406 0.000000318 22 6 -0.000000348 -0.000000126 -0.000000223 23 6 -0.000001270 0.000000143 -0.000000368 24 6 -0.000000758 -0.000000031 -0.000000276 25 6 -0.000000687 -0.000000091 -0.000000193 26 6 -0.000001138 0.000000099 -0.000000401 27 6 -0.000001035 -0.000000092 -0.000000566 28 6 -0.000000528 -0.000000149 -0.000000155 29 6 -0.000000024 -0.000000334 -0.000000053 30 6 -0.000000113 -0.000000210 0.000000040 31 6 -0.000000610 0.000000050 0.000000396 32 1 -0.000000006 0.000000050 -0.000000029 33 1 0.000001194 -0.000000924 0.000000660 34 1 -0.000000180 0.000001002 -0.000000365 35 1 0.000001576 0.000001686 0.000000096 36 1 0.000000420 -0.000000576 0.000000267 37 1 -0.000001629 0.000000289 -0.000000702 38 1 -0.000001533 0.000000221 -0.000000628 39 1 -0.000001442 0.000000124 -0.000000548 40 1 0.000000359 -0.000000409 0.000000276 41 1 0.000000218 -0.000000358 0.000000236 42 1 0.000000616 -0.000001057 0.000000527 43 1 -0.000000212 -0.000001182 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000059 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 54 DE= 2.55D-11 DEPred=-8.54D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00235 0.00280 0.00440 0.00981 Eigenvalues --- 0.01233 0.01499 0.01544 0.01554 0.01819 Eigenvalues --- 0.01878 0.01925 0.01972 0.02067 0.02107 Eigenvalues --- 0.02124 0.02170 0.02180 0.02209 0.02216 Eigenvalues --- 0.02233 0.02236 0.02250 0.02278 0.02418 Eigenvalues --- 0.02460 0.02532 0.02573 0.02608 0.02640 Eigenvalues --- 0.02882 0.03655 0.04429 0.05243 0.05702 Eigenvalues --- 0.05767 0.05893 0.06620 0.06660 0.07492 Eigenvalues --- 0.08371 0.08526 0.09219 0.10234 0.12413 Eigenvalues --- 0.13065 0.14800 0.15737 0.15871 0.15987 Eigenvalues --- 0.15995 0.16001 0.16009 0.16026 0.16121 Eigenvalues --- 0.16505 0.17669 0.19940 0.20391 0.20991 Eigenvalues --- 0.22038 0.22437 0.22836 0.22935 0.24001 Eigenvalues --- 0.24038 0.24300 0.24416 0.24580 0.25004 Eigenvalues --- 0.25384 0.25803 0.26003 0.27128 0.28356 Eigenvalues --- 0.29468 0.30117 0.30791 0.31960 0.32610 Eigenvalues --- 0.33278 0.34225 0.34420 0.35010 0.35160 Eigenvalues --- 0.35292 0.35339 0.35411 0.35447 0.35475 Eigenvalues --- 0.35551 0.35670 0.35748 0.35801 0.35951 Eigenvalues --- 0.36020 0.36227 0.36879 0.40677 0.42406 Eigenvalues --- 0.42765 0.44058 0.44231 0.46091 0.46545 Eigenvalues --- 0.46892 0.48140 0.48405 0.49478 0.50165 Eigenvalues --- 0.51085 0.51488 0.52347 0.52879 0.53315 Eigenvalues --- 0.55426 0.56272 0.57078 0.58958 0.60996 Eigenvalues --- 0.64958 0.67472 1.32786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.29477507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32953 0.67047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 -0.00000 0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 -0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 -0.00000 0.00000 -0.00000 1.90623 A21 1.97056 0.00000 -0.00000 -0.00000 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0.00000 -0.92812 D37 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 -0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 -0.00000 -0.00000 -0.00000 -0.04135 D40 -2.56471 -0.00000 -0.00000 -0.00000 -0.00000 -2.56471 D41 2.45217 0.00000 -0.00000 -0.00000 -0.00000 2.45216 D42 -0.07119 -0.00000 -0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 -0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 0.00000 -2.86459 D48 0.29111 -0.00000 0.00000 -0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 0.00000 -0.27051 D50 2.88519 0.00000 0.00000 -0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00000 0.00000 -0.82278 D53 0.05475 0.00000 -0.00000 0.00000 -0.00000 0.05474 D54 3.05489 0.00000 -0.00000 0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 -0.00000 0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 -0.00000 0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 -0.00001 0.00000 -0.00001 1.21946 D58 -2.06357 -0.00000 -0.00000 0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 -0.00000 0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 -0.00000 0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 -0.00000 0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 -0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 -0.00000 0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 -0.00000 0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 -0.00000 0.00000 2.67858 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-0.00000 0.00000 0.00000 0.00000 0.00058 D92 -3.14009 0.00000 0.00001 0.00000 0.00001 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.788163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709343 5.285934 7.306054 2 9 0 -1.132020 7.888753 3.767518 3 9 0 3.824113 9.716028 3.925535 4 8 0 3.137205 5.681920 4.877143 5 1 0 3.382475 5.430045 3.960828 6 7 0 5.340644 7.387224 0.974997 7 7 0 4.515211 5.989807 2.530331 8 7 0 5.004574 7.109611 3.115727 9 7 0 2.011231 7.549458 8.469799 10 7 0 -0.426743 9.364338 15.448263 11 6 0 4.736983 6.207078 1.248175 12 6 0 5.486757 7.928402 2.170740 13 6 0 4.929781 7.268107 4.558641 14 6 0 3.523757 6.994317 5.055542 15 6 0 2.376768 8.047389 4.913040 16 6 0 1.038657 7.524818 4.553913 17 6 0 0.082880 8.355053 4.103153 18 6 0 0.275924 9.786748 4.206031 19 6 0 1.551912 10.216169 4.186379 20 6 0 2.586354 9.399773 4.374140 21 6 0 3.027484 7.622829 6.287174 22 6 0 2.277764 6.933949 7.357450 23 6 0 1.070699 5.488962 8.885071 24 6 0 1.324049 6.746131 9.352991 25 6 0 0.940342 7.292940 10.667592 26 6 0 0.255305 6.518277 11.610234 27 6 0 -0.098477 7.045811 12.839118 28 6 0 0.231080 8.369216 13.147876 29 6 0 0.915487 9.152976 12.215261 30 6 0 1.264255 8.615019 10.988353 31 6 0 -0.133012 8.920118 14.420708 32 1 0 4.453392 5.489542 0.491670 33 1 0 5.923042 8.890430 2.394963 34 1 0 0.834129 6.469431 4.670655 35 1 0 -0.580769 10.405295 4.467108 36 1 0 3.631560 8.428664 6.690247 37 1 0 0.555347 4.676027 9.373831 38 1 0 -0.007044 5.490392 11.388551 39 1 0 -0.628960 6.437807 13.562605 40 1 0 1.170672 10.178747 12.454954 41 1 0 1.794232 9.215674 10.260169 42 1 0 5.267056 8.269174 4.807786 43 1 0 5.591561 6.537616 5.030684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144247 4.308822 0.981443 0.000000 6 N 7.595003 7.067184 4.053254 4.794784 4.071875 7 N 5.583536 6.085052 4.038433 2.738836 1.908598 8 N 5.634110 6.220103 2.973666 2.937338 2.483213 9 N 2.563002 5.666269 5.350785 4.202701 5.167498 10 N 9.353705 11.794684 12.286852 11.747788 12.725956 11 C 6.834692 6.604568 4.507141 4.000561 3.130010 12 C 6.900938 6.808780 3.006543 4.229857 3.724810 13 C 4.674239 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961190 16 C 3.610637 2.337243 3.599310 2.811522 3.198954 17 C 4.724770 1.343901 3.985050 4.132022 4.411718 18 C 5.649970 2.403536 3.559962 5.048459 5.356459 19 C 5.836470 3.577123 2.341170 4.852806 5.129212 20 C 5.127274 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042409 4.680727 2.908288 3.875455 23 C 1.715336 6.066326 7.074346 4.513443 5.440215 24 C 2.543732 6.207687 6.672922 4.945027 5.919849 25 C 3.989908 7.229156 7.722877 6.399289 7.376657 26 C 4.707320 8.081527 9.056302 7.371524 8.335278 27 C 6.081132 9.169117 10.097957 8.701890 9.672216 28 C 6.768956 9.491049 9.988761 9.169086 10.147505 29 C 6.299566 8.783787 8.803220 8.416189 9.385196 30 C 4.983998 7.642648 7.592661 7.032632 8.001064 31 C 8.198772 10.749521 11.244598 10.595277 11.573606 32 H 7.348952 6.905377 5.481844 4.582765 3.631179 33 H 7.407191 7.256801 2.725760 4.921041 4.569538 34 H 3.018608 2.587638 4.476115 2.442739 2.842226 35 H 6.285864 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614761 3.055817 3.328113 4.062448 37 H 2.445280 6.678290 8.109894 5.281858 6.153194 38 H 4.433347 8.068324 9.393103 7.233355 8.164775 39 H 6.777823 9.914738 11.110792 9.496979 10.454726 40 H 7.123268 9.274590 8.944598 9.028396 9.979600 41 H 4.916996 7.244183 6.670709 6.577839 7.518989 42 H 5.272418 6.494233 2.225722 3.351859 3.511358 43 H 4.670722 6.973357 3.800991 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149769 0.000000 10 N 15.705005 14.236690 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204236 14.605616 13 C 3.609086 2.433097 1.453518 4.888174 12.315454 14 C 4.484006 2.892873 2.443153 3.775323 11.368030 15 C 4.972783 3.805770 3.318905 3.609998 10.981118 16 C 5.597738 4.305528 4.239018 4.034932 11.145317 17 C 6.194041 5.264382 5.171964 4.840984 11.401311 18 C 6.469056 5.932646 5.542198 5.118249 11.272087 19 C 5.715802 5.420865 4.766327 5.066558 11.466069 20 C 4.815666 4.329895 3.560370 4.530878 11.476768 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403577 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820492 10.043442 9.749969 3.742852 4.826564 27 C 13.055956 11.343384 10.981327 4.878061 3.505847 28 C 13.238237 11.693914 11.181094 5.072015 2.591290 29 C 12.208335 10.805625 10.183197 4.219053 3.506930 30 C 10.880797 9.433907 8.845026 2.834874 4.828224 31 C 14.597871 13.098617 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348749 14.523533 34 H 5.899908 4.285020 4.496693 4.121350 11.230633 35 H 7.507778 7.015458 6.624486 5.558399 11.031459 36 H 6.055547 4.902424 4.049971 2.562279 9.697843 37 H 10.039426 8.014988 8.054925 3.345665 7.735856 38 H 11.859083 9.958327 9.807028 4.102719 5.627154 39 H 13.963719 12.180897 11.888031 5.843205 3.487288 40 H 12.528794 11.279685 10.551756 4.847799 3.489255 41 H 10.106171 8.806835 8.110786 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117693 43 H 4.151312 2.776759 2.082977 5.066567 12.358653 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731659 4.148060 2.692723 1.563602 0.000000 16 C 5.132442 5.062410 3.899586 2.590132 1.480741 17 C 5.867314 5.754836 4.988123 3.820769 2.452039 18 C 6.439255 5.894798 5.303421 4.366664 2.817584 19 C 5.903434 4.977919 4.498850 3.876073 2.431467 20 C 4.958847 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790498 4.901876 24 C 8.810604 8.385143 6.021590 4.834085 4.744960 25 C 10.213667 9.657649 7.296268 6.185330 5.978911 26 C 11.294006 10.883960 8.493405 7.339849 7.189659 27 C 12.587101 12.074274 9.690154 8.585295 8.363773 28 C 12.906622 12.178422 9.852166 8.844090 8.515871 29 C 11.981616 11.103535 8.848227 7.919877 7.528618 30 C 10.617396 9.800575 7.522729 6.552120 6.202364 31 C 14.303604 13.513956 11.208095 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053455 4.430293 34 H 5.197545 5.479518 4.174302 2.767262 2.220008 35 H 7.501003 6.944291 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880672 38 H 11.218140 11.004262 8.612792 7.405089 7.358874 39 H 13.434722 13.015316 10.614158 9.482873 9.297318 40 H 12.413083 11.377947 9.217076 8.392192 7.929553 41 H 9.946229 8.985024 6.792062 5.917248 5.504182 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121591 4.174626 4.698645 4.621204 3.882738 23 C 4.785881 5.661890 6.402815 6.682496 6.159557 24 C 4.870211 5.629381 6.069194 6.227918 5.781366 25 C 6.118864 6.704862 6.957894 7.136204 6.837809 26 C 7.170665 7.730443 8.093550 8.394595 8.130060 27 C 8.376583 8.835389 9.065490 9.361883 9.187236 28 C 8.673026 9.045948 9.053617 9.244688 9.142636 29 C 7.833411 8.193669 8.059682 8.123938 8.020965 30 C 6.530043 6.990652 6.953391 6.993804 6.790553 31 C 10.033610 10.335272 10.259528 10.452761 10.419144 32 H 5.683712 6.352586 7.050795 6.664118 5.818016 33 H 5.512094 6.108357 5.997774 4.906478 3.912807 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392220 4.390446 3.713417 2.720269 37 H 5.619680 6.445037 7.273493 7.654801 7.171867 38 H 7.207264 7.828882 8.374206 8.754119 8.438657 39 H 9.225999 9.678005 9.978962 10.341462 10.175430 40 H 8.335899 8.617524 8.306561 8.277444 8.240783 41 H 5.999271 6.448119 6.267693 6.160409 5.941943 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014019 6.460816 8.788442 8.611789 9.788548 34 H 2.958761 3.085243 4.333426 4.716021 6.054147 35 H 4.906551 5.345608 6.812934 6.394503 7.102572 36 H 1.084779 2.124169 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206920 7.349205 43 H 3.054660 4.068436 6.032758 6.077621 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251451 13.649175 12.782023 11.406997 33 H 11.075720 12.195970 12.177653 11.026459 9.778881 34 H 6.963848 8.241708 8.708394 8.008065 6.685945 35 H 8.175095 9.033786 8.953236 7.990053 7.009696 36 H 6.265377 7.323529 7.298477 6.198989 4.910456 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628823 9.735906 9.743108 8.636432 7.371665 43 H 8.471510 9.675042 9.898400 8.962362 7.650818 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099741 5.614550 6.077585 0.000000 35 H 10.073748 8.081554 6.992006 4.187408 0.000000 36 H 8.612407 6.909139 4.890152 3.967740 5.156852 37 H 6.630016 9.733928 9.761042 5.041219 7.628315 38 H 4.579614 11.774443 11.296495 6.840776 8.508337 39 H 2.672859 14.056274 13.178024 9.011570 9.923272 40 H 2.673562 13.262167 11.200366 8.629461 8.180742 41 H 4.594748 10.787899 8.889000 6.301294 6.373020 42 H 11.045033 5.197813 2.576430 4.786306 6.235073 43 H 11.252538 4.795471 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629249 2.244675 0.000000 39 H 8.327355 4.695985 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091393 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879428 10.712785 8.882906 43 H 3.189329 6.905932 8.536014 10.559286 9.376667 41 42 43 41 H 0.000000 42 H 6.533365 0.000000 43 H 6.995657 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967133902 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000034 0.000026 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3112 2929. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001071 0.000000100 -0.000000433 2 9 0.000000714 0.000001991 -0.000000373 3 9 0.000001553 -0.000000211 0.000000508 4 8 -0.000000555 -0.000000065 -0.000000180 5 1 -0.000000540 -0.000000057 -0.000000168 6 7 0.000000749 -0.000000433 0.000000352 7 7 -0.000000066 -0.000000338 0.000000008 8 7 0.000000258 -0.000000765 0.000000343 9 7 -0.000000274 -0.000000194 -0.000000020 10 7 -0.000000381 -0.000000283 -0.000000188 11 6 0.000000168 -0.000000241 0.000000267 12 6 0.000000852 -0.000000619 0.000000469 13 6 0.000000165 -0.000000837 0.000000376 14 6 0.000000024 -0.000000363 0.000000127 15 6 0.000000605 0.000000073 0.000000210 16 6 0.000000217 0.000000857 -0.000000219 17 6 0.000000562 0.000001559 -0.000000257 18 6 0.000001420 0.000001238 0.000000137 19 6 0.000001238 0.000000704 0.000000324 20 6 0.000001077 0.000000283 0.000000395 21 6 0.000000138 -0.000000298 0.000000088 22 6 -0.000000362 -0.000000078 -0.000000071 23 6 -0.000001203 0.000000151 -0.000000480 24 6 -0.000000697 0.000000011 -0.000000285 25 6 -0.000000665 -0.000000071 -0.000000224 26 6 -0.000001143 0.000000085 -0.000000487 27 6 -0.000001147 -0.000000120 -0.000000467 28 6 -0.000000484 -0.000000217 -0.000000303 29 6 0.000000067 -0.000000228 -0.000000040 30 6 -0.000000090 -0.000000290 0.000000018 31 6 -0.000000598 -0.000000017 0.000000321 32 1 -0.000000015 0.000000023 -0.000000027 33 1 0.000001221 -0.000000889 0.000000747 34 1 -0.000000171 0.000000899 -0.000000359 35 1 0.000001667 0.000001550 0.000000050 36 1 0.000000400 -0.000000601 0.000000335 37 1 -0.000001623 0.000000312 -0.000000697 38 1 -0.000001602 0.000000258 -0.000000654 39 1 -0.000001506 0.000000172 -0.000000565 40 1 0.000000408 -0.000000446 0.000000324 41 1 0.000000286 -0.000000397 0.000000243 42 1 0.000000608 -0.000001006 0.000000548 43 1 -0.000000202 -0.000001202 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000652 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 0.000000069 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 55 DE= -1.82D-11 DEPred=-1.79D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00023 0.00229 0.00391 0.00582 0.01009 Eigenvalues --- 0.01275 0.01524 0.01543 0.01634 0.01820 Eigenvalues --- 0.01881 0.01920 0.01967 0.02078 0.02109 Eigenvalues --- 0.02124 0.02171 0.02182 0.02211 0.02222 Eigenvalues --- 0.02234 0.02245 0.02262 0.02288 0.02428 Eigenvalues --- 0.02481 0.02539 0.02575 0.02617 0.02644 Eigenvalues --- 0.03066 0.03747 0.04035 0.05314 0.05688 Eigenvalues --- 0.05782 0.05905 0.06625 0.06642 0.07493 Eigenvalues --- 0.08408 0.08615 0.09227 0.10365 0.12404 Eigenvalues --- 0.13100 0.14733 0.15794 0.15885 0.15981 Eigenvalues --- 0.16001 0.16004 0.16008 0.16038 0.16128 Eigenvalues --- 0.16640 0.17692 0.20046 0.20481 0.21054 Eigenvalues --- 0.22053 0.22502 0.22850 0.22951 0.24012 Eigenvalues --- 0.24055 0.24328 0.24443 0.24571 0.25006 Eigenvalues --- 0.25377 0.25819 0.26028 0.27299 0.28418 Eigenvalues --- 0.29473 0.30138 0.31143 0.32095 0.32636 Eigenvalues --- 0.33288 0.34250 0.34427 0.35010 0.35158 Eigenvalues --- 0.35319 0.35343 0.35419 0.35450 0.35475 Eigenvalues --- 0.35591 0.35683 0.35797 0.35880 0.35948 Eigenvalues --- 0.36028 0.36223 0.36838 0.40949 0.42458 Eigenvalues --- 0.42763 0.44083 0.44928 0.46082 0.46520 Eigenvalues --- 0.46868 0.48077 0.48422 0.49511 0.50321 Eigenvalues --- 0.51197 0.51721 0.52477 0.52829 0.53674 Eigenvalues --- 0.55535 0.56269 0.57673 0.59040 0.61382 Eigenvalues --- 0.64991 0.67381 1.32085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.96857179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39944 0.60056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 0.00000 2.56065 R10 2.49294 -0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 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2.12078 A59 2.08838 -0.00000 -0.00000 0.00000 -0.00000 2.08838 A60 2.07403 0.00000 -0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 -0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 -0.00000 0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 -0.00000 0.00000 2.09593 A70 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 -0.00000 0.00000 2.10867 A74 2.07562 -0.00000 -0.00000 0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 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0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00000 0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 -0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 -0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 -0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 -0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00154 D91 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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=-2.957874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709346 5.285935 7.306056 2 9 0 -1.132023 7.888733 3.767515 3 9 0 3.824102 9.716031 3.925529 4 8 0 3.137212 5.681921 4.877145 5 1 0 3.382484 5.430045 3.960831 6 7 0 5.340645 7.387227 0.974997 7 7 0 4.515221 5.989808 2.530335 8 7 0 5.004576 7.109617 3.115728 9 7 0 2.011230 7.549460 8.469799 10 7 0 -0.426733 9.364336 15.448268 11 6 0 4.736992 6.207077 1.248178 12 6 0 5.486754 7.928409 2.170740 13 6 0 4.929781 7.268116 4.558642 14 6 0 3.523757 6.994321 5.055542 15 6 0 2.376764 8.047387 4.913038 16 6 0 1.038655 7.524809 4.553911 17 6 0 0.082875 8.355040 4.103150 18 6 0 0.275912 9.786736 4.206026 19 6 0 1.551899 10.216162 4.186373 20 6 0 2.586344 9.399771 4.374135 21 6 0 3.027481 7.622832 6.287173 22 6 0 2.277764 6.933951 7.357450 23 6 0 1.070701 5.488963 8.885072 24 6 0 1.324049 6.746133 9.352991 25 6 0 0.940342 7.292942 10.667592 26 6 0 0.255275 6.518289 11.610221 27 6 0 -0.098505 7.045822 12.839106 28 6 0 0.231085 8.369216 13.147878 29 6 0 0.915522 9.152965 12.215276 30 6 0 1.264287 8.615009 10.988368 31 6 0 -0.133004 8.920117 14.420712 32 1 0 4.453406 5.489537 0.491675 33 1 0 5.923032 8.890440 2.394960 34 1 0 0.834132 6.469422 4.670655 35 1 0 -0.580783 10.405279 4.467102 36 1 0 3.631553 8.428670 6.690245 37 1 0 0.555353 4.676027 9.373834 38 1 0 -0.007103 5.490414 11.388525 39 1 0 -0.629012 6.437827 13.562582 40 1 0 1.170732 10.178728 12.454980 41 1 0 1.794287 9.215656 10.260193 42 1 0 5.267050 8.269185 4.807784 43 1 0 5.591564 6.537630 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960361 5.284615 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144249 4.308822 0.981443 0.000000 6 N 7.595002 7.067184 4.053254 4.794783 4.071874 7 N 5.583536 6.085055 4.038435 2.738836 1.908598 8 N 5.634111 6.220104 2.973666 2.937338 2.483212 9 N 2.563002 5.666270 5.350787 4.202701 5.167499 10 N 9.353705 11.794695 12.286854 11.747788 12.725957 11 C 6.834692 6.604571 4.507143 4.000560 3.130009 12 C 6.900938 6.808779 3.006542 4.229856 3.724808 13 C 4.674241 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961190 16 C 3.610635 2.337243 3.599310 2.811522 3.198955 17 C 4.724766 1.343901 3.985050 4.132022 4.411720 18 C 5.649966 2.403536 3.559962 5.048459 5.356460 19 C 5.836467 3.577122 2.341170 4.852806 5.129213 20 C 5.127273 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042409 4.680727 2.908288 3.875455 23 C 1.715336 6.066323 7.074346 4.513444 5.440216 24 C 2.543732 6.207687 6.672923 4.945028 5.919850 25 C 3.989908 7.229158 7.722878 6.399289 7.376658 26 C 4.707320 8.081507 9.056300 7.371525 8.335279 27 C 6.081132 9.169102 10.097956 8.701891 9.672217 28 C 6.768956 9.491056 9.988763 9.169086 10.147505 29 C 6.299566 8.783814 8.803226 8.416188 9.385196 30 C 4.983998 7.642676 7.592667 7.032631 8.001064 31 C 8.198772 10.749530 11.244600 10.595277 11.573606 32 H 7.348952 6.905381 5.481846 4.582764 3.631179 33 H 7.407191 7.256799 2.725757 4.921040 4.569537 34 H 3.018606 2.587638 4.476114 2.442739 2.842227 35 H 6.285859 2.669511 4.491255 6.025092 6.380968 36 H 3.735089 5.614761 3.055818 3.328113 4.062448 37 H 2.445280 6.678289 8.109894 5.281858 6.153195 38 H 4.433347 8.068283 9.393097 7.233358 8.164777 39 H 6.777824 9.914711 11.110789 9.496981 10.454728 40 H 7.123268 9.274633 8.944607 9.028394 9.979599 41 H 4.916996 7.244231 6.670719 6.577837 7.518988 42 H 5.272419 6.494232 2.225722 3.351859 3.511358 43 H 4.670724 6.973358 3.800991 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149769 0.000000 10 N 15.705004 14.236690 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315451 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972783 3.805773 3.318905 3.609999 10.981121 16 C 5.597738 4.305531 4.239019 4.034933 11.145323 17 C 6.194041 5.264386 5.171965 4.840985 11.401319 18 C 6.469058 5.932651 5.542200 5.118250 11.272095 19 C 5.715803 5.420868 4.766328 5.066559 11.466074 20 C 4.815667 4.329898 3.560371 4.530879 11.476772 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168487 2.302758 7.767649 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820492 10.043444 9.749971 3.742852 4.826564 27 C 13.055956 11.343385 10.981328 4.878061 3.505847 28 C 13.238237 11.693914 11.181092 5.072015 2.591290 29 C 12.208334 10.805623 10.183192 4.219053 3.506930 30 C 10.880796 9.433905 8.845022 2.834873 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348748 14.523531 34 H 5.899907 4.285022 4.496693 4.121351 11.230639 35 H 7.507779 7.015462 6.624488 5.558400 11.031468 36 H 6.055547 4.902425 4.049971 2.562278 9.697841 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859084 9.958330 9.807034 4.102719 5.627155 39 H 13.963719 12.180900 11.888035 5.843205 3.487289 40 H 12.528793 11.279682 10.551750 4.847799 3.489255 41 H 10.106170 8.806832 8.110779 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117690 43 H 4.151312 2.776758 2.082976 5.066565 12.358647 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731661 4.148059 2.692723 1.563602 0.000000 16 C 5.132444 5.062409 3.899586 2.590132 1.480741 17 C 5.867317 5.754835 4.988123 3.820770 2.452039 18 C 6.439259 5.894798 5.303421 4.366665 2.817584 19 C 5.903437 4.977919 4.498850 3.876073 2.431467 20 C 4.958850 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618191 2.687878 23 C 8.501736 8.398492 6.064311 4.790499 4.901875 24 C 8.810604 8.385143 6.021590 4.834085 4.744961 25 C 10.213667 9.657649 7.296267 6.185330 5.978912 26 C 11.294006 10.883962 8.493410 7.339850 7.189653 27 C 12.587101 12.074275 9.690158 8.585295 8.363769 28 C 12.906622 12.178420 9.852164 8.844090 8.515873 29 C 11.981616 11.103532 8.848219 7.919876 7.528626 30 C 10.617396 9.800572 7.522722 6.552118 6.202373 31 C 14.303604 13.513955 11.208092 10.236552 9.872003 32 H 1.080547 3.136106 4.464358 4.894640 5.513936 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197546 5.479517 4.174302 2.767262 2.220008 35 H 7.501007 6.944291 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880672 38 H 11.218140 11.004265 8.612802 7.405092 7.358863 39 H 13.434723 13.015318 10.614165 9.482874 9.297310 40 H 12.413083 11.377943 9.217064 8.392190 7.929566 41 H 9.946229 8.985019 6.792048 5.917245 5.504198 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121591 4.174626 4.698645 4.621203 3.882738 23 C 4.785880 5.661888 6.402812 6.682494 6.159556 24 C 4.870211 5.629381 6.069193 6.227918 5.781365 25 C 6.118866 6.704864 6.957895 7.136204 6.837810 26 C 7.170654 7.730427 8.093533 8.394582 8.130053 27 C 8.376575 8.835377 9.065476 9.361873 9.187231 28 C 8.673031 9.045954 9.053623 9.244692 9.142639 29 C 7.833426 8.193692 8.059705 8.123955 8.020976 30 C 6.530059 6.990675 6.953415 6.993821 6.790564 31 C 10.033615 10.335280 10.259535 10.452766 10.419147 32 H 5.683715 6.352590 7.050800 6.664122 5.818020 33 H 5.512092 6.108355 5.997772 4.906476 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390446 3.713417 2.720269 37 H 5.619680 6.445036 7.273491 7.654799 7.171866 38 H 7.207241 7.828849 8.374173 8.754095 8.438643 39 H 9.225985 9.677982 9.978938 10.341445 10.175420 40 H 8.335924 8.617560 8.306600 8.277472 8.240800 41 H 5.999300 6.448161 6.267737 6.160443 5.941963 42 H 4.300916 5.232548 5.251337 4.240191 2.941507 43 H 4.683036 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014018 6.460816 8.788442 8.611788 9.788547 34 H 2.958761 3.085243 4.333425 4.716022 6.054149 35 H 4.906551 5.345607 6.812930 6.394501 7.102573 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206920 7.349204 43 H 3.054660 4.068436 6.032760 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782025 11.406998 33 H 11.075722 12.195971 12.177651 11.026454 9.778877 34 H 6.963839 8.241702 8.708398 8.008080 6.685961 35 H 8.175074 9.033770 8.953243 7.990083 7.009726 36 H 6.265379 7.323530 7.298475 6.198984 4.910451 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628828 9.735909 9.743106 8.636423 7.371657 43 H 8.471519 9.675048 9.898395 8.962348 7.650803 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099746 5.614551 6.077583 0.000000 35 H 10.073756 8.081559 6.992004 4.187408 0.000000 36 H 8.612406 6.909140 4.890152 3.967740 5.156852 37 H 6.630016 9.733928 9.761042 5.041218 7.628313 38 H 4.579614 11.774442 11.296499 6.840754 8.508296 39 H 2.672859 14.056274 13.178026 9.011557 9.923243 40 H 2.673562 13.262169 11.200359 8.629483 8.180790 41 H 4.594748 10.787901 8.888993 6.301320 6.373073 42 H 11.045030 5.197813 2.576430 4.786305 6.235072 43 H 11.252533 4.795470 3.548612 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629254 2.244675 0.000000 39 H 8.327358 4.695985 2.451711 0.000000 40 H 6.507727 6.336551 4.950243 4.296534 0.000000 41 H 4.091384 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879438 10.712792 8.882893 43 H 3.189327 6.905933 8.536032 10.559298 9.376645 41 42 43 41 H 0.000000 42 H 6.533349 0.000000 43 H 6.995632 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965973041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000020 -0.000016 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2839 1702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2615 607. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001078 0.000000155 -0.000000445 2 9 0.000000454 0.000001922 -0.000000452 3 9 0.000001192 -0.000000283 0.000000641 4 8 -0.000000575 -0.000000145 -0.000000152 5 1 -0.000000533 -0.000000068 -0.000000174 6 7 0.000000750 -0.000000456 0.000000425 7 7 -0.000000090 -0.000000325 0.000000113 8 7 0.000000354 -0.000000552 0.000000273 9 7 -0.000000235 -0.000000195 -0.000000007 10 7 -0.000000380 -0.000000308 -0.000000226 11 6 0.000000189 -0.000000220 0.000000058 12 6 0.000000797 -0.000000757 0.000000626 13 6 0.000000187 -0.000000847 0.000000333 14 6 0.000000014 -0.000000202 0.000000059 15 6 0.000000380 0.000000308 -0.000000011 16 6 0.000000362 0.000000895 -0.000000134 17 6 0.000000876 0.000001287 -0.000000096 18 6 0.000001309 0.000001255 0.000000049 19 6 0.000001748 0.000000696 0.000000341 20 6 0.000001239 0.000000223 0.000000312 21 6 0.000000079 -0.000000288 0.000000202 22 6 -0.000000329 -0.000000153 -0.000000104 23 6 -0.000001196 0.000000196 -0.000000480 24 6 -0.000000725 -0.000000031 -0.000000237 25 6 -0.000000663 -0.000000057 -0.000000210 26 6 -0.000001082 0.000000106 -0.000000471 27 6 -0.000001057 0.000000007 -0.000000419 28 6 -0.000000540 -0.000000182 -0.000000154 29 6 -0.000000055 -0.000000279 0.000000046 30 6 -0.000000156 -0.000000318 0.000000006 31 6 -0.000000515 -0.000000097 0.000000082 32 1 -0.000000027 0.000000034 -0.000000020 33 1 0.000001192 -0.000000955 0.000000720 34 1 -0.000000187 0.000000971 -0.000000380 35 1 0.000001533 0.000001660 0.000000093 36 1 0.000000399 -0.000000609 0.000000336 37 1 -0.000001634 0.000000306 -0.000000704 38 1 -0.000001540 0.000000226 -0.000000630 39 1 -0.000001432 0.000000153 -0.000000559 40 1 0.000000343 -0.000000443 0.000000281 41 1 0.000000230 -0.000000364 0.000000211 42 1 0.000000594 -0.000001049 0.000000545 43 1 -0.000000192 -0.000001219 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000038 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 56 DE= 2.18D-11 DEPred=-2.96D-11 R=-7.38D-01 Trust test=-7.38D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00032 0.00250 0.00293 0.00438 0.00979 Eigenvalues --- 0.01255 0.01504 0.01547 0.01567 0.01820 Eigenvalues --- 0.01879 0.01926 0.01969 0.02072 0.02108 Eigenvalues --- 0.02124 0.02170 0.02181 0.02210 0.02214 Eigenvalues --- 0.02233 0.02235 0.02249 0.02283 0.02419 Eigenvalues --- 0.02473 0.02534 0.02578 0.02611 0.02639 Eigenvalues --- 0.02873 0.03736 0.04579 0.05300 0.05700 Eigenvalues --- 0.05771 0.05896 0.06630 0.06675 0.07512 Eigenvalues --- 0.08431 0.08515 0.09216 0.10301 0.12489 Eigenvalues --- 0.13030 0.14852 0.15732 0.15871 0.15990 Eigenvalues --- 0.15998 0.16001 0.16008 0.16031 0.16106 Eigenvalues --- 0.16539 0.17687 0.19940 0.20388 0.21012 Eigenvalues --- 0.22035 0.22412 0.22844 0.22928 0.24011 Eigenvalues --- 0.24036 0.24279 0.24422 0.24594 0.25003 Eigenvalues --- 0.25407 0.25835 0.26022 0.27031 0.28276 Eigenvalues --- 0.29479 0.30110 0.30686 0.31974 0.32639 Eigenvalues --- 0.33279 0.34249 0.34435 0.35022 0.35159 Eigenvalues --- 0.35271 0.35333 0.35397 0.35444 0.35476 Eigenvalues --- 0.35525 0.35670 0.35717 0.35808 0.35972 Eigenvalues --- 0.36018 0.36244 0.36874 0.40777 0.42407 Eigenvalues --- 0.42763 0.44100 0.44303 0.46096 0.46522 Eigenvalues --- 0.46915 0.48182 0.48459 0.49370 0.50009 Eigenvalues --- 0.51147 0.51340 0.52418 0.53021 0.53428 Eigenvalues --- 0.55285 0.56266 0.57159 0.59056 0.60971 Eigenvalues --- 0.64943 0.67422 1.34460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.45461917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68912 0.31088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R41 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 -0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 -0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 0.00000 2.04572 A1 1.55317 0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 -0.00000 1.87006 A3 1.79663 0.00000 -0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 -0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 0.00000 -0.00000 1.87474 A20 1.90623 0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 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2.17506 A40 2.13981 -0.00000 -0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 -0.00000 -0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 -0.00000 0.00000 -0.00000 2.11815 A43 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 -0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 -0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 -0.00000 0.00000 1.98901 A50 2.19534 -0.00000 -0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 -0.00000 0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 -0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 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3.14127 A77 3.14195 -0.00000 -0.00000 0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 -0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 0.00000 -0.00000 0.00000 -0.00877 D4 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D5 -0.81120 0.00000 -0.00000 -0.00000 -0.00000 -0.81120 D6 1.74057 -0.00000 -0.00000 -0.00000 -0.00000 1.74057 D7 2.96188 0.00000 -0.00000 -0.00000 -0.00000 2.96188 D8 -0.00839 -0.00000 -0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 -0.00000 0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D18 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0.00000 0.00000 0.00000 -0.92812 D37 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 -0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 -0.00000 -0.00000 -0.00000 -0.04135 D40 -2.56471 -0.00000 -0.00000 -0.00000 -0.00000 -2.56471 D41 2.45217 -0.00000 -0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 -0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 -0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 -0.00000 0.00000 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2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75119 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 0.00000 0.00000 -0.00000 -0.00000 -0.10410 D76 3.01146 -0.00000 0.00000 -0.00000 -0.00000 3.01146 D77 1.23211 0.00000 0.00000 -0.00000 -0.00000 1.23211 D78 -1.93553 -0.00000 0.00000 -0.00000 -0.00000 -1.93553 D79 -2.69910 0.00000 0.00000 -0.00000 -0.00000 -2.69910 D80 0.41645 0.00000 0.00000 -0.00000 -0.00000 0.41645 D81 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 -0.00000 0.00000 -0.00000 -3.13552 D83 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12851 0.00000 0.00001 0.00000 0.00001 -3.12850 D86 0.01312 0.00000 0.00001 0.00000 0.00001 0.01313 D87 0.01324 0.00000 0.00001 0.00000 0.00001 0.01325 D88 -3.12831 0.00000 0.00001 0.00000 0.00001 -3.12830 D89 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00154 0.00000 0.00000 -0.00000 0.00000 0.00154 D91 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D92 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D104 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.144325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709343 5.285936 7.306055 2 9 0 -1.132022 7.888739 3.767514 3 9 0 3.824105 9.716031 3.925531 4 8 0 3.137209 5.681921 4.877145 5 1 0 3.382482 5.430045 3.960831 6 7 0 5.340645 7.387226 0.974998 7 7 0 4.515218 5.989807 2.530334 8 7 0 5.004576 7.109615 3.115729 9 7 0 2.011230 7.549460 8.469799 10 7 0 -0.426734 9.364335 15.448268 11 6 0 4.736990 6.207077 1.248178 12 6 0 5.486755 7.928407 2.170740 13 6 0 4.929781 7.268113 4.558642 14 6 0 3.523757 6.994320 5.055542 15 6 0 2.376765 8.047388 4.913038 16 6 0 1.038655 7.524812 4.553910 17 6 0 0.082876 8.355044 4.103149 18 6 0 0.275915 9.786739 4.206026 19 6 0 1.551903 10.216164 4.186373 20 6 0 2.586346 9.399772 4.374136 21 6 0 3.027481 7.622832 6.287174 22 6 0 2.277763 6.933951 7.357449 23 6 0 1.070699 5.488964 8.885071 24 6 0 1.324049 6.746133 9.352991 25 6 0 0.940342 7.292941 10.667592 26 6 0 0.255285 6.518285 11.610226 27 6 0 -0.098495 7.045818 12.839110 28 6 0 0.231085 8.369215 13.147878 29 6 0 0.915511 9.152968 12.215272 30 6 0 1.264277 8.615012 10.988364 31 6 0 -0.133005 8.920116 14.420712 32 1 0 4.453403 5.489538 0.491674 33 1 0 5.923035 8.890437 2.394961 34 1 0 0.834131 6.469425 4.670654 35 1 0 -0.580779 10.405284 4.467102 36 1 0 3.631554 8.428669 6.690245 37 1 0 0.555350 4.676028 9.373833 38 1 0 -0.007084 5.490407 11.388533 39 1 0 -0.628995 6.437820 13.562589 40 1 0 1.170715 10.178734 12.454973 41 1 0 1.794270 9.215662 10.260186 42 1 0 5.267052 8.269182 4.807785 43 1 0 5.591563 6.537626 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308822 0.981443 0.000000 6 N 7.595002 7.067184 4.053255 4.794783 4.071875 7 N 5.583536 6.085054 4.038434 2.738836 1.908598 8 N 5.634110 6.220104 2.973666 2.937338 2.483213 9 N 2.563002 5.666271 5.350786 4.202701 5.167498 10 N 9.353705 11.794695 12.286854 11.747787 12.725956 11 C 6.834692 6.604570 4.507142 4.000561 3.130010 12 C 6.900938 6.808779 3.006542 4.229857 3.724809 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961190 16 C 3.610635 2.337243 3.599310 2.811522 3.198955 17 C 4.724767 1.343901 3.985050 4.132022 4.411719 18 C 5.649967 2.403536 3.559962 5.048459 5.356459 19 C 5.836467 3.577123 2.341170 4.852806 5.129213 20 C 5.127273 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042410 4.680727 2.908288 3.875455 23 C 1.715336 6.066325 7.074346 4.513443 5.440215 24 C 2.543732 6.207688 6.672922 4.945027 5.919849 25 C 3.989908 7.229160 7.722877 6.399288 7.376657 26 C 4.707320 8.081516 9.056300 7.371524 8.335278 27 C 6.081132 9.169109 10.097956 8.701890 9.672216 28 C 6.768956 9.491057 9.988763 9.169086 10.147505 29 C 6.299566 8.783809 8.803224 8.416188 9.385195 30 C 4.983998 7.642670 7.592665 7.032631 8.001063 31 C 8.198772 10.749531 11.244600 10.595277 11.573606 32 H 7.348952 6.905379 5.481846 4.582764 3.631179 33 H 7.407190 7.256799 2.725758 4.921040 4.569538 34 H 3.018606 2.587638 4.476114 2.442739 2.842226 35 H 6.285860 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614761 3.055817 3.328113 4.062448 37 H 2.445280 6.678289 8.109894 5.281858 6.153194 38 H 4.433347 8.068297 9.393099 7.233356 8.164775 39 H 6.777824 9.914722 11.110790 9.496980 10.454727 40 H 7.123268 9.274623 8.944604 9.028394 9.979599 41 H 4.916996 7.244219 6.670716 6.577837 7.518988 42 H 5.272419 6.494232 2.225722 3.351859 3.511358 43 H 4.670724 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705005 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605615 13 C 3.609086 2.433097 1.453518 4.888174 12.315452 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972782 3.805772 3.318905 3.609999 10.981121 16 C 5.597737 4.305530 4.239019 4.034934 11.145323 17 C 6.194040 5.264385 5.171964 4.840986 11.401320 18 C 6.469057 5.932649 5.542199 5.118251 11.272096 19 C 5.715802 5.420867 4.766327 5.066560 11.466075 20 C 4.815666 4.329897 3.560371 4.530879 11.476772 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767649 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043443 9.749970 3.742852 4.826564 27 C 13.055956 11.343384 10.981328 4.878061 3.505848 28 C 13.238237 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805623 10.183194 4.219053 3.506930 30 C 10.880796 9.433906 8.845023 2.834874 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348748 14.523531 34 H 5.899907 4.285021 4.496693 4.121352 11.230639 35 H 7.507778 7.015461 6.624487 5.558401 11.031469 36 H 6.055547 4.902425 4.049971 2.562278 9.697842 37 H 10.039426 8.014989 8.054925 3.345665 7.735857 38 H 11.859083 9.958329 9.807032 4.102719 5.627155 39 H 13.963719 12.180899 11.888033 5.843205 3.487289 40 H 12.528793 11.279683 10.551752 4.847799 3.489255 41 H 10.106170 8.806833 8.110781 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151312 2.776758 2.082976 5.066566 12.358648 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148059 2.692723 1.563601 0.000000 16 C 5.132443 5.062408 3.899586 2.590132 1.480741 17 C 5.867316 5.754835 4.988123 3.820770 2.452039 18 C 6.439257 5.894797 5.303421 4.366664 2.817584 19 C 5.903436 4.977919 4.498850 3.876073 2.431467 20 C 4.958849 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790499 4.901875 24 C 8.810604 8.385143 6.021590 4.834085 4.744961 25 C 10.213667 9.657649 7.296267 6.185330 5.978912 26 C 11.294006 10.883961 8.493408 7.339849 7.189656 27 C 12.587101 12.074274 9.690156 8.585295 8.363771 28 C 12.906622 12.178421 9.852164 8.844090 8.515873 29 C 11.981616 11.103533 8.848221 7.919876 7.528625 30 C 10.617396 9.800573 7.522724 6.552119 6.202371 31 C 14.303604 13.513956 11.208093 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197545 5.479517 4.174302 2.767262 2.220008 35 H 7.501005 6.944290 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880672 38 H 11.218140 11.004264 8.612798 7.405091 7.358867 39 H 13.434723 13.015317 10.614162 9.482873 9.297313 40 H 12.413083 11.377944 9.217067 8.392191 7.929563 41 H 9.946229 8.985021 6.792052 5.917246 5.504194 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121592 4.174626 4.698645 4.621203 3.882738 23 C 4.785881 5.661889 6.402813 6.682495 6.159557 24 C 4.870212 5.629382 6.069195 6.227919 5.781366 25 C 6.118867 6.704865 6.957897 7.136206 6.837811 26 C 7.170659 7.730434 8.093540 8.394588 8.130056 27 C 8.376579 8.835383 9.065483 9.361878 9.187234 28 C 8.673031 9.045954 9.053624 9.244693 9.142639 29 C 7.833423 8.193687 8.059701 8.123952 8.020974 30 C 6.530056 6.990670 6.953410 6.993818 6.790561 31 C 10.033615 10.335280 10.259535 10.452767 10.419147 32 H 5.683714 6.352588 7.050798 6.664120 5.818018 33 H 5.512092 6.108355 5.997772 4.906476 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392220 4.390445 3.713416 2.720269 37 H 5.619680 6.445037 7.273492 7.654800 7.171867 38 H 7.207249 7.828861 8.374185 8.754103 8.438648 39 H 9.225991 9.677992 9.978948 10.341452 10.175424 40 H 8.335918 8.617552 8.306591 8.277466 8.240796 41 H 5.999292 6.448150 6.267726 6.160434 5.941958 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014018 6.460816 8.788442 8.611788 9.788547 34 H 2.958761 3.085244 4.333426 4.716023 6.054150 35 H 4.906551 5.345608 6.812931 6.394503 7.102574 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206920 7.349204 43 H 3.054660 4.068436 6.032759 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782024 11.406998 33 H 11.075721 12.195971 12.177651 11.026456 9.778878 34 H 6.963843 8.241705 8.708398 8.008077 6.685958 35 H 8.175083 9.033777 8.953244 7.990077 7.009719 36 H 6.265378 7.323530 7.298476 6.198985 4.910453 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628827 9.735908 9.743106 8.636426 7.371659 43 H 8.471515 9.675045 9.898396 8.962351 7.650807 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099747 5.614550 6.077583 0.000000 35 H 10.073757 8.081557 6.992004 4.187408 0.000000 36 H 8.612406 6.909140 4.890152 3.967741 5.156852 37 H 6.630016 9.733928 9.761042 5.041219 7.628314 38 H 4.579614 11.774442 11.296498 6.840762 8.508311 39 H 2.672859 14.056274 13.178025 9.011563 9.923255 40 H 2.673562 13.262169 11.200361 8.629478 8.180779 41 H 4.594749 10.787901 8.888995 6.301314 6.373059 42 H 11.045031 5.197813 2.576430 4.786305 6.235072 43 H 11.252534 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629252 2.244675 0.000000 39 H 8.327357 4.695985 2.451711 0.000000 40 H 6.507729 6.336550 4.950243 4.296534 0.000000 41 H 4.091387 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879434 10.712790 8.882897 43 H 3.189328 6.905933 8.536026 10.559293 9.376651 41 42 43 41 H 0.000000 42 H 6.533354 0.000000 43 H 6.995639 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966106647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000007 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2505 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001066 0.000000128 -0.000000429 2 9 0.000000379 0.000001920 -0.000000473 3 9 0.000001089 -0.000000316 0.000000659 4 8 -0.000000548 -0.000000137 -0.000000165 5 1 -0.000000538 -0.000000078 -0.000000185 6 7 0.000000727 -0.000000444 0.000000492 7 7 -0.000000076 -0.000000341 0.000000186 8 7 0.000000400 -0.000000458 0.000000287 9 7 -0.000000266 -0.000000191 0.000000020 10 7 -0.000000392 -0.000000262 -0.000000137 11 6 0.000000222 -0.000000207 -0.000000051 12 6 0.000000747 -0.000000798 0.000000609 13 6 0.000000204 -0.000000850 0.000000290 14 6 -0.000000039 -0.000000206 0.000000043 15 6 0.000000345 0.000000446 -0.000000036 16 6 0.000000443 0.000000891 -0.000000088 17 6 0.000000937 0.000001120 -0.000000059 18 6 0.000001286 0.000001366 0.000000027 19 6 0.000001904 0.000000665 0.000000340 20 6 0.000001275 0.000000150 0.000000315 21 6 0.000000080 -0.000000245 0.000000138 22 6 -0.000000335 -0.000000153 -0.000000112 23 6 -0.000001187 0.000000214 -0.000000467 24 6 -0.000000753 -0.000000034 -0.000000212 25 6 -0.000000667 -0.000000072 -0.000000209 26 6 -0.000001128 0.000000144 -0.000000548 27 6 -0.000001146 -0.000000090 -0.000000473 28 6 -0.000000522 -0.000000174 -0.000000177 29 6 0.000000064 -0.000000242 -0.000000007 30 6 -0.000000092 -0.000000374 0.000000018 31 6 -0.000000535 -0.000000106 0.000000103 32 1 -0.000000020 0.000000020 -0.000000003 33 1 0.000001181 -0.000000974 0.000000724 34 1 -0.000000193 0.000001007 -0.000000384 35 1 0.000001479 0.000001673 0.000000102 36 1 0.000000399 -0.000000631 0.000000353 37 1 -0.000001622 0.000000317 -0.000000704 38 1 -0.000001597 0.000000265 -0.000000644 39 1 -0.000001492 0.000000177 -0.000000566 40 1 0.000000397 -0.000000452 0.000000320 41 1 0.000000275 -0.000000384 0.000000246 42 1 0.000000580 -0.000001067 0.000000539 43 1 -0.000000195 -0.000001214 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000652 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 0.000000071 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 57 DE= -8.64D-12 DEPred=-5.14D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00014 0.00147 0.00398 0.00677 0.01006 Eigenvalues --- 0.01276 0.01521 0.01544 0.01661 0.01821 Eigenvalues --- 0.01880 0.01923 0.01969 0.02081 0.02111 Eigenvalues --- 0.02124 0.02171 0.02182 0.02212 0.02223 Eigenvalues --- 0.02234 0.02247 0.02266 0.02302 0.02422 Eigenvalues --- 0.02482 0.02541 0.02576 0.02615 0.02653 Eigenvalues --- 0.02967 0.03826 0.04155 0.05304 0.05683 Eigenvalues --- 0.05761 0.05908 0.06633 0.06642 0.07447 Eigenvalues --- 0.08082 0.08713 0.09233 0.10380 0.12326 Eigenvalues --- 0.13102 0.14921 0.15811 0.15882 0.15975 Eigenvalues --- 0.16000 0.16001 0.16012 0.16052 0.16114 Eigenvalues --- 0.16670 0.17686 0.20064 0.20681 0.21060 Eigenvalues --- 0.22051 0.22496 0.22861 0.22954 0.23963 Eigenvalues --- 0.24021 0.24304 0.24440 0.24567 0.25006 Eigenvalues --- 0.25341 0.25746 0.26008 0.27387 0.28409 Eigenvalues --- 0.29063 0.30080 0.30931 0.32076 0.32734 Eigenvalues --- 0.33283 0.34161 0.34355 0.35027 0.35175 Eigenvalues --- 0.35196 0.35344 0.35396 0.35455 0.35476 Eigenvalues --- 0.35573 0.35692 0.35763 0.35833 0.35986 Eigenvalues --- 0.36073 0.36255 0.36905 0.40945 0.42485 Eigenvalues --- 0.42760 0.43720 0.45085 0.46075 0.46446 Eigenvalues --- 0.46917 0.48212 0.48464 0.49720 0.50108 Eigenvalues --- 0.51192 0.51266 0.52590 0.53082 0.53811 Eigenvalues --- 0.55307 0.56302 0.57985 0.59224 0.61624 Eigenvalues --- 0.64991 0.67642 1.29841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.03937213D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33410 0.66590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 -0.00000 0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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1.79663 0.00000 0.00000 -0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 -0.00000 0.00000 -0.00000 2.12582 A12 1.92654 0.00000 -0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 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0.00000 2.67858 D73 2.75119 0.00000 -0.00000 0.00000 0.00000 2.75119 D74 -0.24384 0.00000 -0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 -0.00000 0.00000 -0.00000 -0.00000 -0.10410 D76 3.01146 -0.00000 0.00000 -0.00000 -0.00000 3.01146 D77 1.23211 -0.00000 0.00000 -0.00000 -0.00000 1.23211 D78 -1.93553 -0.00000 0.00000 -0.00000 -0.00000 -1.93553 D79 -2.69910 -0.00000 0.00000 -0.00000 0.00000 -2.69910 D80 0.41645 -0.00000 0.00000 -0.00000 0.00000 0.41645 D81 0.00623 0.00000 -0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D84 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D85 -3.12850 -0.00000 -0.00001 -0.00000 -0.00001 -3.12851 D86 0.01313 -0.00000 -0.00001 -0.00000 -0.00001 0.01312 D87 0.01325 -0.00000 -0.00001 -0.00000 -0.00001 0.01325 D88 -3.12830 -0.00000 -0.00001 -0.00000 -0.00001 -3.12831 D89 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D90 0.00154 -0.00000 -0.00000 -0.00000 -0.00000 0.00154 D91 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.705108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709344 5.285936 7.306055 2 9 0 -1.132023 7.888734 3.767512 3 9 0 3.824103 9.716031 3.925530 4 8 0 3.137210 5.681922 4.877146 5 1 0 3.382483 5.430045 3.960833 6 7 0 5.340645 7.387226 0.974998 7 7 0 4.515221 5.989807 2.530336 8 7 0 5.004576 7.109616 3.115729 9 7 0 2.011229 7.549461 8.469799 10 7 0 -0.426732 9.364333 15.448270 11 6 0 4.736992 6.207077 1.248179 12 6 0 5.486753 7.928408 2.170741 13 6 0 4.929780 7.268115 4.558643 14 6 0 3.523757 6.994321 5.055543 15 6 0 2.376763 8.047388 4.913038 16 6 0 1.038655 7.524810 4.553911 17 6 0 0.082876 8.355041 4.103147 18 6 0 0.275913 9.786737 4.206021 19 6 0 1.551901 10.216163 4.186369 20 6 0 2.586345 9.399771 4.374134 21 6 0 3.027480 7.622833 6.287173 22 6 0 2.277763 6.933952 7.357450 23 6 0 1.070700 5.488964 8.885071 24 6 0 1.324049 6.746133 9.352991 25 6 0 0.940342 7.292942 10.667592 26 6 0 0.255278 6.518288 11.610223 27 6 0 -0.098501 7.045820 12.839108 28 6 0 0.231086 8.369215 13.147879 29 6 0 0.915519 9.152966 12.215276 30 6 0 1.264284 8.615010 10.988367 31 6 0 -0.133003 8.920115 14.420714 32 1 0 4.453406 5.489536 0.491676 33 1 0 5.923031 8.890440 2.394960 34 1 0 0.834131 6.469424 4.670656 35 1 0 -0.580782 10.405281 4.467094 36 1 0 3.631553 8.428671 6.690245 37 1 0 0.555352 4.676028 9.373833 38 1 0 -0.007097 5.490412 11.388527 39 1 0 -0.629007 6.437824 13.562585 40 1 0 1.170728 10.178729 12.454980 41 1 0 1.794282 9.215658 10.260192 42 1 0 5.267051 8.269184 4.807785 43 1 0 5.591563 6.537629 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201360 0.000000 5 H 3.743084 5.144248 4.308822 0.981443 0.000000 6 N 7.595001 7.067182 4.053254 4.794783 4.071874 7 N 5.583536 6.085054 4.038434 2.738836 1.908598 8 N 5.634110 6.220103 2.973666 2.937338 2.483212 9 N 2.563002 5.666273 5.350786 4.202701 5.167498 10 N 9.353705 11.794700 12.286855 11.747787 12.725956 11 C 6.834692 6.604569 4.507142 4.000561 3.130009 12 C 6.900937 6.808777 3.006541 4.229856 3.724808 13 C 4.674240 6.144633 2.759645 2.414697 2.475885 14 C 3.357898 4.912767 2.962235 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961191 16 C 3.610634 2.337243 3.599310 2.811522 3.198955 17 C 4.724767 1.343901 3.985050 4.132021 4.411719 18 C 5.649968 2.403536 3.559962 5.048459 5.356459 19 C 5.836468 3.577123 2.341169 4.852805 5.129212 20 C 5.127273 4.059246 1.353998 3.791949 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042410 4.680726 2.908288 3.875455 23 C 1.715336 6.066325 7.074345 4.513443 5.440215 24 C 2.543732 6.207689 6.672922 4.945027 5.919849 25 C 3.989908 7.229161 7.722878 6.399288 7.376657 26 C 4.707320 8.081512 9.056300 7.371524 8.335278 27 C 6.081132 9.169107 10.097956 8.701890 9.672216 28 C 6.768956 9.491060 9.988764 9.169086 10.147505 29 C 6.299566 8.783817 8.803226 8.416188 9.385195 30 C 4.983998 7.642678 7.592667 7.032630 8.001063 31 C 8.198772 10.749535 11.244601 10.595276 11.573606 32 H 7.348952 6.905379 5.481846 4.582764 3.631179 33 H 7.407189 7.256797 2.725756 4.921039 4.569537 34 H 3.018604 2.587638 4.476114 2.442739 2.842227 35 H 6.285863 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055817 3.328113 4.062448 37 H 2.445280 6.678290 8.109893 5.281857 6.153193 38 H 4.433347 8.068289 9.393097 7.233356 8.164775 39 H 6.777823 9.914717 11.110789 9.496980 10.454727 40 H 7.123268 9.274634 8.944607 9.028394 9.979599 41 H 4.916996 7.244231 6.670719 6.577837 7.518988 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670723 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705005 14.236690 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605615 13 C 3.609086 2.433097 1.453518 4.888174 12.315451 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972782 3.805773 3.318905 3.609999 10.981122 16 C 5.597737 4.305531 4.239019 4.034934 11.145325 17 C 6.194039 5.264385 5.171964 4.840987 11.401324 18 C 6.469054 5.932649 5.542198 5.118255 11.272103 19 C 5.715799 5.420867 4.766326 5.066562 11.466081 20 C 4.815665 4.329897 3.560370 4.530880 11.476775 21 C 5.798745 4.358208 3.772315 2.408735 9.944350 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168487 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820491 10.043443 9.749970 3.742852 4.826564 27 C 13.055955 11.343385 10.981328 4.878061 3.505848 28 C 13.238237 11.693914 11.181092 5.072015 2.591290 29 C 12.208334 10.805623 10.183193 4.219053 3.506930 30 C 10.880796 9.433906 8.845023 2.834874 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348747 14.523531 34 H 5.899908 4.285023 4.496694 4.121350 11.230639 35 H 7.507775 7.015461 6.624486 5.558406 11.031479 36 H 6.055547 4.902425 4.049971 2.562279 9.697842 37 H 10.039425 8.014988 8.054925 3.345665 7.735857 38 H 11.859083 9.958329 9.807032 4.102719 5.627155 39 H 13.963718 12.180899 11.888034 5.843205 3.487289 40 H 12.528794 11.279683 10.551751 4.847799 3.489255 41 H 10.106170 8.806833 8.110780 2.455358 5.645455 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151312 2.776757 2.082976 5.066565 12.358647 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731661 4.148059 2.692723 1.563602 0.000000 16 C 5.132444 5.062408 3.899586 2.590132 1.480741 17 C 5.867315 5.754833 4.988123 3.820769 2.452039 18 C 6.439255 5.894795 5.303421 4.366664 2.817584 19 C 5.903434 4.977916 4.498849 3.876073 2.431467 20 C 4.958848 3.928387 3.173278 2.670065 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501735 8.398491 6.064311 4.790498 4.901875 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296266 6.185330 5.978912 26 C 11.294005 10.883961 8.493409 7.339849 7.189654 27 C 12.587101 12.074274 9.690157 8.585295 8.363771 28 C 12.906622 12.178420 9.852164 8.844090 8.515874 29 C 11.981617 11.103532 8.848220 7.919876 7.528627 30 C 10.617396 9.800572 7.522722 6.552118 6.202373 31 C 14.303604 13.513955 11.208092 10.236552 9.872005 32 H 1.080547 3.136106 4.464358 4.894640 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430290 34 H 5.197547 5.479517 4.174302 2.767262 2.220008 35 H 7.501003 6.944287 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265877 9.315645 7.002899 5.730056 5.880672 38 H 11.218139 11.004264 8.612800 7.405091 7.358864 39 H 13.434722 13.015317 10.614164 9.482874 9.297312 40 H 12.413083 11.377944 9.217065 8.392191 7.929566 41 H 9.946229 8.985020 6.792050 5.917245 5.504198 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121591 4.174627 4.698647 4.621205 3.882739 23 C 4.785880 5.661890 6.402816 6.682497 6.159557 24 C 4.870212 5.629384 6.069198 6.227922 5.781367 25 C 6.118867 6.704867 6.957901 7.136209 6.837812 26 C 7.170656 7.730431 8.093540 8.394588 8.130055 27 C 8.376577 8.835382 9.065484 9.361880 9.187234 28 C 8.673032 9.045958 9.053630 9.244698 9.142642 29 C 7.833427 8.193694 8.059711 8.123960 8.020978 30 C 6.530060 6.990678 6.953420 6.993826 6.790565 31 C 10.033617 10.335284 10.259542 10.452773 10.419150 32 H 5.683715 6.352588 7.050796 6.664119 5.818018 33 H 5.512091 6.108353 5.997769 4.906472 3.912803 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392221 4.390447 3.713418 2.720269 37 H 5.619680 6.445037 7.273494 7.654802 7.171867 38 H 7.207244 7.828855 8.374181 8.754101 8.438646 39 H 9.225987 9.677988 9.978947 10.341452 10.175423 40 H 8.335924 8.617562 8.306605 8.277477 8.240802 41 H 5.999299 6.448161 6.267740 6.160446 5.941964 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025040 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611787 9.788546 34 H 2.958760 3.085242 4.333424 4.716021 6.054148 35 H 4.906553 5.345611 6.812935 6.394508 7.102581 36 H 1.084779 2.124169 4.474048 3.904578 4.934753 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054660 4.068435 6.032758 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929153 13.251451 13.649176 12.782025 11.406998 33 H 11.075721 12.195970 12.177651 11.026455 9.778877 34 H 6.963839 8.241702 8.708397 8.008078 6.685959 35 H 8.175084 9.033780 8.953252 7.990090 7.009732 36 H 6.265379 7.323530 7.298476 6.198985 4.910452 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628827 9.735909 9.743106 8.636424 7.371658 43 H 8.471517 9.675046 9.898395 8.962348 7.650804 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099746 5.614553 6.077583 0.000000 35 H 10.073766 8.081556 6.992001 4.187408 0.000000 36 H 8.612406 6.909140 4.890151 3.967740 5.156854 37 H 6.630016 9.733927 9.761041 5.041217 7.628318 38 H 4.579614 11.774441 11.296498 6.840755 8.508307 39 H 2.672859 14.056273 13.178026 9.011557 9.923255 40 H 2.673562 13.262170 11.200360 8.629481 8.180797 41 H 4.594749 10.787902 8.888994 6.301318 6.373078 42 H 11.045030 5.197813 2.576430 4.786306 6.235073 43 H 11.252532 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629253 2.244674 0.000000 39 H 8.327358 4.695984 2.451711 0.000000 40 H 6.507728 6.336550 4.950243 4.296534 0.000000 41 H 4.091385 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879436 10.712791 8.882894 43 H 3.189328 6.905932 8.536029 10.559295 9.376647 41 42 43 41 H 0.000000 42 H 6.533351 0.000000 43 H 6.995634 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966029798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2034 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2633 2473. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 0.000000151 -0.000000413 2 9 0.000000608 0.000001974 -0.000000403 3 9 0.000001412 -0.000000243 0.000000568 4 8 -0.000000562 -0.000000123 -0.000000163 5 1 -0.000000536 -0.000000059 -0.000000179 6 7 0.000000749 -0.000000456 0.000000394 7 7 -0.000000118 -0.000000348 0.000000046 8 7 0.000000300 -0.000000662 0.000000297 9 7 -0.000000199 -0.000000188 -0.000000046 10 7 -0.000000434 -0.000000209 -0.000000032 11 6 0.000000178 -0.000000219 0.000000180 12 6 0.000000857 -0.000000677 0.000000534 13 6 0.000000196 -0.000000858 0.000000351 14 6 0.000000006 -0.000000275 0.000000084 15 6 0.000000516 0.000000153 0.000000113 16 6 0.000000268 0.000000871 -0.000000186 17 6 0.000000709 0.000001442 -0.000000211 18 6 0.000001357 0.000001260 0.000000134 19 6 0.000001388 0.000000714 0.000000339 20 6 0.000001195 0.000000258 0.000000345 21 6 0.000000103 -0.000000295 0.000000169 22 6 -0.000000344 -0.000000102 -0.000000111 23 6 -0.000001213 0.000000131 -0.000000496 24 6 -0.000000716 -0.000000032 -0.000000274 25 6 -0.000000654 -0.000000066 -0.000000222 26 6 -0.000001131 0.000000061 -0.000000374 27 6 -0.000001020 0.000000150 -0.000000358 28 6 -0.000000549 -0.000000126 -0.000000095 29 6 -0.000000148 -0.000000360 0.000000154 30 6 -0.000000146 -0.000000206 0.000000062 31 6 -0.000000405 -0.000000302 -0.000000331 32 1 -0.000000026 0.000000027 -0.000000019 33 1 0.000001219 -0.000000908 0.000000738 34 1 -0.000000182 0.000000930 -0.000000372 35 1 0.000001625 0.000001582 0.000000062 36 1 0.000000398 -0.000000603 0.000000339 37 1 -0.000001639 0.000000306 -0.000000693 38 1 -0.000001538 0.000000214 -0.000000642 39 1 -0.000001415 0.000000151 -0.000000594 40 1 0.000000343 -0.000000468 0.000000252 41 1 0.000000233 -0.000000367 0.000000192 42 1 0.000000607 -0.000001016 0.000000547 43 1 -0.000000206 -0.000001207 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000038 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 58 DE= -4.55D-13 DEPred=-8.71D-12 R= 5.22D-02 Trust test= 5.22D-02 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00026 0.00221 0.00260 0.00406 0.00973 Eigenvalues --- 0.01245 0.01496 0.01535 0.01572 0.01819 Eigenvalues --- 0.01876 0.01920 0.01953 0.02071 0.02109 Eigenvalues --- 0.02123 0.02170 0.02181 0.02206 0.02212 Eigenvalues --- 0.02231 0.02234 0.02248 0.02295 0.02422 Eigenvalues --- 0.02471 0.02535 0.02573 0.02610 0.02644 Eigenvalues --- 0.02872 0.03712 0.04736 0.05280 0.05691 Eigenvalues --- 0.05769 0.05891 0.06638 0.06703 0.07503 Eigenvalues --- 0.08388 0.08465 0.09202 0.10269 0.12471 Eigenvalues --- 0.12998 0.14841 0.15736 0.15868 0.15977 Eigenvalues --- 0.15993 0.16001 0.16008 0.16030 0.16092 Eigenvalues --- 0.16530 0.17639 0.19896 0.20373 0.21024 Eigenvalues --- 0.22033 0.22398 0.22827 0.22917 0.24004 Eigenvalues --- 0.24057 0.24279 0.24410 0.24596 0.25003 Eigenvalues --- 0.25419 0.25782 0.25989 0.26887 0.28286 Eigenvalues --- 0.29238 0.30154 0.30596 0.31927 0.32526 Eigenvalues --- 0.33289 0.34256 0.34398 0.35010 0.35147 Eigenvalues --- 0.35269 0.35321 0.35399 0.35442 0.35475 Eigenvalues --- 0.35503 0.35661 0.35695 0.35803 0.35975 Eigenvalues --- 0.36008 0.36254 0.36836 0.40726 0.42385 Eigenvalues --- 0.42759 0.43498 0.44179 0.46098 0.46415 Eigenvalues --- 0.46910 0.48157 0.48430 0.49223 0.49864 Eigenvalues --- 0.51105 0.51248 0.52366 0.52718 0.53327 Eigenvalues --- 0.54825 0.56249 0.57099 0.59027 0.61064 Eigenvalues --- 0.64938 0.67439 1.29610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.44859617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63173 0.36827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 0.00000 -0.00000 2.49295 R11 2.53246 0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 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2.51541 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 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-3.13019 D19 0.00771 0.00000 -0.00000 -0.00000 -0.00000 0.00771 D20 -0.87467 0.00000 0.00000 0.00000 0.00000 -0.87467 D21 -3.02940 0.00000 0.00000 0.00000 0.00000 -3.02940 D22 1.18310 0.00000 0.00000 0.00000 0.00000 1.18310 D23 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 D24 0.09367 0.00000 0.00000 0.00000 0.00000 0.09368 D25 -1.97701 0.00000 0.00000 0.00000 0.00000 -1.97701 D26 -0.00836 0.00000 0.00000 -0.00000 -0.00000 -0.00836 D27 -3.12684 0.00000 0.00000 -0.00000 -0.00000 -3.12684 D28 0.00136 0.00000 -0.00000 0.00000 0.00000 0.00136 D29 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D30 1.14594 0.00000 0.00000 0.00000 0.00000 1.14594 D31 -1.35999 -0.00000 0.00000 -0.00000 -0.00000 -1.35999 D32 -2.66816 -0.00000 0.00000 -0.00000 -0.00000 -2.66816 D33 -3.02431 0.00000 -0.00000 0.00000 0.00000 -3.02431 D34 0.75294 -0.00000 0.00000 -0.00000 -0.00000 0.75294 D35 -0.55522 0.00000 -0.00000 -0.00000 -0.00000 -0.55522 D36 -0.92812 0.00000 0.00000 0.00000 0.00000 -0.92812 D37 2.84913 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0.00058 D92 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D104 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.639261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709344 5.285936 7.306055 2 9 0 -1.132024 7.888736 3.767515 3 9 0 3.824103 9.716030 3.925529 4 8 0 3.137210 5.681921 4.877145 5 1 0 3.382483 5.430045 3.960832 6 7 0 5.340646 7.387226 0.974998 7 7 0 4.515220 5.989808 2.530335 8 7 0 5.004576 7.109616 3.115729 9 7 0 2.011230 7.549460 8.469799 10 7 0 -0.426733 9.364335 15.448268 11 6 0 4.736992 6.207077 1.248178 12 6 0 5.486755 7.928407 2.170741 13 6 0 4.929780 7.268115 4.558642 14 6 0 3.523757 6.994321 5.055542 15 6 0 2.376764 8.047387 4.913038 16 6 0 1.038655 7.524810 4.553911 17 6 0 0.082875 8.355042 4.103149 18 6 0 0.275913 9.786737 4.206025 19 6 0 1.551900 10.216163 4.186372 20 6 0 2.586345 9.399771 4.374135 21 6 0 3.027480 7.622832 6.287173 22 6 0 2.277763 6.933951 7.357449 23 6 0 1.070700 5.488964 8.885071 24 6 0 1.324049 6.746133 9.352991 25 6 0 0.940342 7.292942 10.667592 26 6 0 0.255280 6.518287 11.610223 27 6 0 -0.098500 7.045820 12.839108 28 6 0 0.231086 8.369215 13.147878 29 6 0 0.915517 9.152966 12.215275 30 6 0 1.264283 8.615010 10.988366 31 6 0 -0.133004 8.920116 14.420712 32 1 0 4.453406 5.489537 0.491675 33 1 0 5.923034 8.890438 2.394961 34 1 0 0.834131 6.469424 4.670654 35 1 0 -0.580782 10.405281 4.467101 36 1 0 3.631553 8.428671 6.690245 37 1 0 0.555351 4.676028 9.373833 38 1 0 -0.007094 5.490411 11.388529 39 1 0 -0.629004 6.437824 13.562585 40 1 0 1.170725 10.178730 12.454977 41 1 0 1.794280 9.215659 10.260190 42 1 0 5.267051 8.269184 4.807785 43 1 0 5.591563 6.537629 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231558 0.000000 3 F 5.960360 5.284615 0.000000 4 O 2.845208 4.932309 4.201361 0.000000 5 H 3.743084 5.144249 4.308822 0.981443 0.000000 6 N 7.595002 7.067186 4.053254 4.794783 4.071875 7 N 5.583536 6.085055 4.038434 2.738836 1.908599 8 N 5.634110 6.220105 2.973666 2.937338 2.483213 9 N 2.563002 5.666271 5.350787 4.202701 5.167498 10 N 9.353705 11.794695 12.286855 11.747787 12.725956 11 C 6.834693 6.604572 4.507142 4.000561 3.130010 12 C 6.900938 6.808781 3.006542 4.229857 3.724809 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961190 16 C 3.610634 2.337243 3.599309 2.811522 3.198955 17 C 4.724766 1.343901 3.985050 4.132022 4.411720 18 C 5.649966 2.403536 3.559962 5.048459 5.356460 19 C 5.836467 3.577123 2.341169 4.852806 5.129213 20 C 5.127273 4.059246 1.353998 3.791950 4.069813 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042409 4.680727 2.908288 3.875455 23 C 1.715336 6.066323 7.074346 4.513443 5.440216 24 C 2.543732 6.207687 6.672923 4.945027 5.919849 25 C 3.989908 7.229159 7.722878 6.399288 7.376657 26 C 4.707320 8.081511 9.056301 7.371524 8.335278 27 C 6.081132 9.169105 10.097957 8.701890 9.672216 28 C 6.768956 9.491056 9.988764 9.169086 10.147505 29 C 6.299565 8.783812 8.803226 8.416188 9.385195 30 C 4.983998 7.642673 7.592667 7.032630 8.001063 31 C 8.198772 10.749531 11.244601 10.595276 11.573606 32 H 7.348953 6.905382 5.481845 4.582765 3.631180 33 H 7.407190 7.256800 2.725758 4.921040 4.569538 34 H 3.018605 2.587638 4.476114 2.442739 2.842227 35 H 6.285859 2.669512 4.491255 6.025092 6.380968 36 H 3.735089 5.614761 3.055818 3.328113 4.062448 37 H 2.445280 6.678288 8.109894 5.281858 6.153194 38 H 4.433347 8.068289 9.393098 7.233356 8.164776 39 H 6.777824 9.914716 11.110790 9.496980 10.454727 40 H 7.123268 9.274629 8.944607 9.028394 9.979599 41 H 4.916996 7.244226 6.670719 6.577837 7.518988 42 H 5.272419 6.494233 2.225722 3.351859 3.511358 43 H 4.670724 6.973358 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705005 14.236690 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605614 13 C 3.609086 2.433097 1.453518 4.888173 12.315451 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972783 3.805772 3.318905 3.609999 10.981121 16 C 5.597739 4.305531 4.239019 4.034934 11.145324 17 C 6.194042 5.264386 5.171965 4.840986 11.401320 18 C 6.469058 5.932650 5.542200 5.118252 11.272097 19 C 5.715803 5.420867 4.766328 5.066560 11.466076 20 C 4.815667 4.329897 3.560371 4.530880 11.476773 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820492 10.043443 9.749970 3.742852 4.826564 27 C 13.055956 11.343385 10.981328 4.878061 3.505847 28 C 13.238237 11.693914 11.181092 5.072015 2.591290 29 C 12.208334 10.805623 10.183193 4.219053 3.506930 30 C 10.880797 9.433906 8.845023 2.834873 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348748 14.523531 34 H 5.899908 4.285022 4.496693 4.121352 11.230639 35 H 7.507780 7.015462 6.624488 5.558401 11.031470 36 H 6.055547 4.902425 4.049971 2.562278 9.697841 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859084 9.958329 9.807033 4.102719 5.627155 39 H 13.963719 12.180899 11.888034 5.843205 3.487289 40 H 12.528794 11.279683 10.551751 4.847799 3.489255 41 H 10.106170 8.806832 8.110780 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117690 43 H 4.151312 2.776758 2.082976 5.066565 12.358647 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731661 4.148059 2.692723 1.563601 0.000000 16 C 5.132444 5.062409 3.899586 2.590132 1.480741 17 C 5.867317 5.754836 4.988123 3.820769 2.452039 18 C 6.439258 5.894799 5.303421 4.366664 2.817584 19 C 5.903436 4.977919 4.498849 3.876073 2.431467 20 C 4.958849 3.928389 3.173278 2.670065 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790499 4.901875 24 C 8.810604 8.385143 6.021590 4.834085 4.744961 25 C 10.213668 9.657649 7.296267 6.185330 5.978912 26 C 11.294006 10.883961 8.493409 7.339850 7.189655 27 C 12.587101 12.074274 9.690157 8.585295 8.363771 28 C 12.906622 12.178421 9.852164 8.844090 8.515874 29 C 11.981617 11.103532 8.848220 7.919876 7.528626 30 C 10.617396 9.800572 7.522722 6.552118 6.202372 31 C 14.303604 13.513955 11.208092 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197546 5.479518 4.174302 2.767262 2.220008 35 H 7.501007 6.944291 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880672 38 H 11.218140 11.004264 8.612800 7.405091 7.358865 39 H 13.434723 13.015317 10.614163 9.482874 9.297312 40 H 12.413083 11.377944 9.217065 8.392191 7.929565 41 H 9.946229 8.985020 6.792050 5.917245 5.504197 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738554 4.072442 3.649118 2.647986 22 C 3.121591 4.174626 4.698645 4.621203 3.882738 23 C 4.785880 5.661888 6.402813 6.682495 6.159557 24 C 4.870212 5.629382 6.069194 6.227919 5.781366 25 C 6.118867 6.704865 6.957897 7.136206 6.837811 26 C 7.170656 7.730430 8.093537 8.394586 8.130055 27 C 8.376577 8.835380 9.065480 9.361877 9.187233 28 C 8.673031 9.045954 9.053624 9.244694 9.142640 29 C 7.833425 8.193690 8.059705 8.123955 8.020976 30 C 6.530058 6.990674 6.953414 6.993821 6.790564 31 C 10.033615 10.335280 10.259536 10.452768 10.419148 32 H 5.683715 6.352590 7.050799 6.664121 5.818019 33 H 5.512093 6.108356 5.997773 4.906476 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392220 4.390445 3.713416 2.720269 37 H 5.619679 6.445036 7.273491 7.654800 7.171867 38 H 7.207245 7.828854 8.374179 8.754100 8.438646 39 H 9.225988 9.677987 9.978944 10.341449 10.175423 40 H 8.335922 8.617557 8.306597 8.277471 8.240799 41 H 5.999297 6.448156 6.267733 6.160440 5.941962 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049409 9.481288 10.915273 33 H 5.014018 6.460816 8.788442 8.611788 9.788547 34 H 2.958761 3.085243 4.333425 4.716022 6.054150 35 H 4.906550 5.345608 6.812931 6.394503 7.102574 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349204 43 H 3.054660 4.068435 6.032759 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782025 11.406998 33 H 11.075721 12.195971 12.177651 11.026455 9.778877 34 H 6.963841 8.241703 8.708398 8.008079 6.685960 35 H 8.175079 9.033774 8.953244 7.990081 7.009724 36 H 6.265379 7.323530 7.298475 6.198984 4.910452 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628827 9.735908 9.743106 8.636424 7.371658 43 H 8.471516 9.675046 9.898395 8.962349 7.650804 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099747 5.614552 6.077584 0.000000 35 H 10.073758 8.081559 6.992005 4.187408 0.000000 36 H 8.612406 6.909140 4.890152 3.967740 5.156852 37 H 6.630016 9.733928 9.761042 5.041218 7.628313 38 H 4.579614 11.774442 11.296499 6.840758 8.508304 39 H 2.672859 14.056274 13.178026 9.011560 9.923249 40 H 2.673562 13.262169 11.200361 8.629481 8.180786 41 H 4.594748 10.787902 8.888994 6.301318 6.373068 42 H 11.045030 5.197813 2.576430 4.786305 6.235072 43 H 11.252533 4.795470 3.548611 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629253 2.244675 0.000000 39 H 8.327357 4.695985 2.451711 0.000000 40 H 6.507728 6.336550 4.950243 4.296534 0.000000 41 H 4.091385 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879436 10.712791 8.882894 43 H 3.189328 6.905933 8.536028 10.559295 9.376648 41 42 43 41 H 0.000000 42 H 6.533351 0.000000 43 H 6.995635 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966064036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000001 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2333 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1857 240. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 1 cycles NFock= 1 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001023 0.000000144 -0.000000432 2 9 0.000000732 0.000001971 -0.000000398 3 9 0.000001587 -0.000000191 0.000000612 4 8 -0.000000572 -0.000000049 -0.000000174 5 1 -0.000000524 -0.000000061 -0.000000180 6 7 0.000000647 -0.000000427 0.000000323 7 7 0.000000063 -0.000000386 0.000000032 8 7 0.000000265 -0.000000788 0.000000361 9 7 -0.000000289 -0.000000158 -0.000000109 10 7 -0.000000370 -0.000000291 -0.000000038 11 6 0.000000194 -0.000000238 0.000000282 12 6 0.000000788 -0.000000582 0.000000448 13 6 0.000000188 -0.000000837 0.000000358 14 6 0.000000047 -0.000000389 0.000000192 15 6 0.000000515 0.000000115 0.000000218 16 6 0.000000221 0.000000864 -0.000000092 17 6 0.000000600 0.000001600 -0.000000275 18 6 0.000001354 0.000001114 0.000000028 19 6 0.000001239 0.000000834 0.000000227 20 6 0.000001117 0.000000186 0.000000439 21 6 0.000000121 -0.000000325 0.000000102 22 6 -0.000000354 -0.000000091 -0.000000078 23 6 -0.000001208 0.000000099 -0.000000502 24 6 -0.000000698 0.000000007 -0.000000284 25 6 -0.000000681 -0.000000056 -0.000000229 26 6 -0.000001225 0.000000078 -0.000000426 27 6 -0.000001115 0.000000040 -0.000000428 28 6 -0.000000503 -0.000000170 -0.000000203 29 6 0.000000002 -0.000000331 0.000000094 30 6 -0.000000069 -0.000000209 0.000000074 31 6 -0.000000515 -0.000000137 -0.000000071 32 1 -0.000000016 0.000000021 -0.000000023 33 1 0.000001207 -0.000000873 0.000000740 34 1 -0.000000181 0.000000920 -0.000000316 35 1 0.000001670 0.000001558 -0.000000032 36 1 0.000000397 -0.000000601 0.000000328 37 1 -0.000001625 0.000000299 -0.000000684 38 1 -0.000001583 0.000000240 -0.000000665 39 1 -0.000001463 0.000000161 -0.000000588 40 1 0.000000393 -0.000000469 0.000000293 41 1 0.000000268 -0.000000389 0.000000217 42 1 0.000000612 -0.000001003 0.000000550 43 1 -0.000000213 -0.000001201 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000647 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 0.000000094 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 59 DE= 1.55D-11 DEPred=-1.64D-12 R=-9.43D+00 Trust test=-9.43D+00 RLast= 9.02D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00016 0.00104 0.00396 0.00897 0.00977 Eigenvalues --- 0.01224 0.01492 0.01560 0.01604 0.01830 Eigenvalues --- 0.01889 0.01950 0.01969 0.02074 0.02108 Eigenvalues --- 0.02126 0.02170 0.02180 0.02209 0.02219 Eigenvalues --- 0.02233 0.02242 0.02269 0.02319 0.02404 Eigenvalues --- 0.02477 0.02534 0.02603 0.02632 0.02701 Eigenvalues --- 0.03164 0.03668 0.04335 0.05247 0.05678 Eigenvalues --- 0.05755 0.05926 0.06651 0.06663 0.07343 Eigenvalues --- 0.07979 0.08628 0.09222 0.10283 0.12275 Eigenvalues --- 0.13102 0.14588 0.15789 0.15879 0.15958 Eigenvalues --- 0.16000 0.16002 0.16008 0.16039 0.16097 Eigenvalues --- 0.16587 0.17654 0.19945 0.20345 0.21059 Eigenvalues --- 0.22036 0.22494 0.22845 0.22959 0.23873 Eigenvalues --- 0.24034 0.24288 0.24343 0.24664 0.25002 Eigenvalues --- 0.25320 0.25606 0.26021 0.27433 0.28117 Eigenvalues --- 0.28702 0.30253 0.30866 0.32096 0.32699 Eigenvalues --- 0.33282 0.34050 0.34374 0.35006 0.35156 Eigenvalues --- 0.35278 0.35335 0.35416 0.35452 0.35475 Eigenvalues --- 0.35571 0.35654 0.35795 0.35848 0.35995 Eigenvalues --- 0.36039 0.36278 0.36783 0.40743 0.42348 Eigenvalues --- 0.42643 0.42820 0.44682 0.46070 0.46417 Eigenvalues --- 0.46842 0.47887 0.48394 0.49303 0.49781 Eigenvalues --- 0.50914 0.51203 0.52343 0.52778 0.53550 Eigenvalues --- 0.54964 0.56307 0.57559 0.59087 0.61324 Eigenvalues --- 0.64963 0.67392 1.25802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.94406820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42649 0.57351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49295 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00001 0.00001 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 -0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 -0.00000 2.03997 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 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0.00000 0.00000 2.12078 A59 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 -0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 0.00000 -0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 -0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 0.00000 -0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 -0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 -0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 -0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 -0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 0.00000 -0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 -0.00000 -0.00000 0.00000 0.00000 -0.00877 D4 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D5 -0.81120 0.00000 0.00000 0.00001 0.00001 -0.81119 D6 1.74057 -0.00000 0.00000 0.00001 0.00001 1.74058 D7 2.96188 0.00000 0.00000 0.00001 0.00001 2.96188 D8 -0.00839 0.00000 -0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 -0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 0.00000 -0.00000 0.00000 -0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 -0.00000 -0.00000 -0.00001 -0.00001 3.12699 D14 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 0.00000 0.00000 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-0.00002 3.05487 D55 -2.49650 -0.00000 -0.00000 -0.00001 -0.00001 -2.49651 D56 0.50365 -0.00000 -0.00000 -0.00001 -0.00001 0.50364 D57 1.21946 -0.00000 -0.00000 -0.00002 -0.00002 1.21944 D58 -2.06358 -0.00000 -0.00000 -0.00002 -0.00002 -2.06360 D59 -0.20725 0.00000 -0.00000 -0.00001 -0.00001 -0.20726 D60 -2.56195 -0.00000 -0.00000 -0.00001 -0.00001 -2.56196 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31572 D62 -0.03899 -0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 -0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 -0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 -0.00000 -0.00000 -0.00000 2.92504 D67 -2.84122 0.00000 -0.00000 -0.00000 -0.00000 -2.84123 D68 0.48607 -0.00000 -0.00000 -0.00001 -0.00001 0.48607 D69 0.49192 -0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 -0.00000 0.00000 0.00001 0.00001 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 -0.00000 0.00000 0.00001 0.00001 -0.10409 D76 3.01146 -0.00000 0.00000 0.00001 0.00001 3.01146 D77 1.23210 -0.00000 0.00000 0.00001 0.00001 1.23212 D78 -1.93553 -0.00000 0.00000 0.00001 0.00001 -1.93552 D79 -2.69910 -0.00000 0.00000 0.00001 0.00001 -2.69909 D80 0.41645 -0.00000 0.00000 0.00001 0.00001 0.41646 D81 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12850 -0.00000 -0.00000 0.00000 0.00000 -3.12850 D86 0.01313 -0.00000 -0.00000 0.00000 0.00000 0.01313 D87 0.01325 -0.00000 -0.00000 0.00000 0.00000 0.01325 D88 -3.12831 -0.00000 -0.00000 0.00000 0.00000 -3.12831 D89 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D90 0.00154 -0.00000 -0.00000 -0.00000 -0.00000 0.00154 D91 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.217607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709353 5.285931 7.306061 2 9 0 -1.132012 7.888739 3.767497 3 9 0 3.824117 9.716034 3.925556 4 8 0 3.137206 5.681922 4.877143 5 1 0 3.382483 5.430044 3.960831 6 7 0 5.340623 7.387234 0.974996 7 7 0 4.515224 5.989802 2.530336 8 7 0 5.004573 7.109614 3.115729 9 7 0 2.011227 7.549460 8.469800 10 7 0 -0.426735 9.364333 15.448270 11 6 0 4.736983 6.207077 1.248178 12 6 0 5.486735 7.928413 2.170739 13 6 0 4.929781 7.268109 4.558643 14 6 0 3.523757 6.994318 5.055545 15 6 0 2.376766 8.047392 4.913045 16 6 0 1.038658 7.524816 4.553914 17 6 0 0.082884 8.355046 4.103137 18 6 0 0.275924 9.786741 4.206003 19 6 0 1.551912 10.216168 4.186362 20 6 0 2.586352 9.399775 4.374142 21 6 0 3.027484 7.622829 6.287177 22 6 0 2.277765 6.933948 7.357453 23 6 0 1.070706 5.488960 8.885076 24 6 0 1.324049 6.746131 9.352993 25 6 0 0.940340 7.292941 10.667593 26 6 0 0.255284 6.518285 11.610228 27 6 0 -0.098496 7.045818 12.839112 28 6 0 0.231083 8.369215 13.147879 29 6 0 0.915508 9.152968 12.215273 30 6 0 1.264274 8.615012 10.988364 31 6 0 -0.133005 8.920116 14.420714 32 1 0 4.453398 5.489536 0.491675 33 1 0 5.923005 8.890448 2.394959 34 1 0 0.834130 6.469431 4.670665 35 1 0 -0.580774 10.405288 4.467063 36 1 0 3.631561 8.428664 6.690250 37 1 0 0.555361 4.676023 9.373839 38 1 0 -0.007084 5.490406 11.388536 39 1 0 -0.628995 6.437820 13.562592 40 1 0 1.170711 10.178734 12.454973 41 1 0 1.794266 9.215661 10.260186 42 1 0 5.267056 8.269176 4.807788 43 1 0 5.591562 6.537618 5.030684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231578 0.000000 3 F 5.960357 5.284620 0.000000 4 O 2.845209 4.932300 4.201361 0.000000 5 H 3.743086 5.144242 4.308828 0.981443 0.000000 6 N 7.594997 7.067148 4.053259 4.794777 4.071868 7 N 5.583538 6.085048 4.038450 2.738837 1.908598 8 N 5.634108 6.220090 2.973672 2.937336 2.483209 9 N 2.563002 5.666279 5.350773 4.202703 5.167501 10 N 9.353706 11.794713 12.286837 11.747789 12.725959 11 C 6.834691 6.604548 4.507156 4.000558 3.130006 12 C 6.900932 6.808746 3.006538 4.229850 3.724802 13 C 4.674237 6.144626 2.759643 2.414696 2.475882 14 C 3.357897 4.912763 2.962234 1.379722 1.914500 15 C 3.714516 3.694452 2.419572 2.484956 2.961197 16 C 3.610644 2.337243 3.599313 2.811519 3.198958 17 C 4.724785 1.343901 3.985053 4.132016 4.411716 18 C 5.649989 2.403536 3.559962 5.048456 5.356457 19 C 5.836484 3.577124 2.341169 4.852806 5.129214 20 C 5.127279 4.059246 1.353999 3.791950 4.069817 21 C 2.869963 4.870411 3.254748 2.401532 3.216553 22 C 1.744046 5.042419 4.680718 2.908289 3.875457 23 C 1.715336 6.066344 7.074338 4.513444 5.440218 24 C 2.543733 6.207702 6.672911 4.945029 5.919852 25 C 3.989909 7.229174 7.722863 6.399290 7.376659 26 C 4.707320 8.081532 9.056288 7.371527 8.335281 27 C 6.081133 9.169127 10.097942 8.701893 9.672219 28 C 6.768956 9.491073 9.988747 9.169088 10.147507 29 C 6.299566 8.783822 8.803207 8.416190 9.385198 30 C 4.983998 7.642682 7.592648 7.032632 8.001065 31 C 8.198773 10.749548 11.244583 10.595279 11.573608 32 H 7.348952 6.905360 5.481863 4.582762 3.631176 33 H 7.407182 7.256759 2.725739 4.921033 4.569530 34 H 3.018608 2.587637 4.476119 2.442737 2.842234 35 H 6.285890 2.669509 4.491255 6.025092 6.380966 36 H 3.735087 5.614769 3.055803 3.328113 4.062448 37 H 2.445280 6.678312 8.109887 5.281859 6.153196 38 H 4.433348 8.068315 9.393088 7.233359 8.164779 39 H 6.777824 9.914741 11.110777 9.496983 10.454730 40 H 7.123269 9.274635 8.944585 9.028396 9.979601 41 H 4.916996 7.244228 6.670697 6.577838 7.518989 42 H 5.272416 6.494229 2.225714 3.351858 3.511355 43 H 4.670718 6.973351 3.800986 2.603777 2.692830 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202638 6.631724 6.149769 0.000000 10 N 15.704999 14.236694 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204230 14.605610 13 C 3.609086 2.433096 1.453518 4.888176 12.315454 14 C 4.484001 2.892877 2.443153 3.775323 11.368030 15 C 4.972775 3.805783 3.318907 3.609994 10.981116 16 C 5.597721 4.305537 4.239015 4.034930 11.145321 17 C 6.194008 5.264382 5.171953 4.840994 11.401334 18 C 6.469020 5.932645 5.542187 5.118268 11.272122 19 C 5.715774 5.420868 4.766320 5.066571 11.466091 20 C 4.815654 4.329906 3.560370 4.530877 11.476771 21 C 5.798740 4.358211 3.772314 2.408735 9.944350 22 C 7.093822 5.403581 5.045648 1.298928 8.870311 23 C 9.187219 7.245568 7.168486 2.302757 7.767649 24 C 9.313147 7.569959 7.251334 1.377527 6.860949 25 C 10.645084 8.982924 8.578010 2.458231 5.386504 26 C 11.820486 10.043446 9.749970 3.742852 4.826563 27 C 13.055950 11.343388 10.981328 4.878061 3.505846 28 C 13.238231 11.693917 11.181093 5.072015 2.591290 29 C 12.208328 10.805627 10.183194 4.219053 3.506931 30 C 10.880790 9.433909 8.845024 2.834873 4.828225 31 C 14.597865 13.098621 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202762 33 H 2.148282 3.227062 2.129413 7.348738 14.523523 34 H 5.899899 4.285033 4.496694 4.121340 11.230628 35 H 7.507738 7.015456 6.624476 5.558429 11.031511 36 H 6.055542 4.902427 4.049970 2.562280 9.697843 37 H 10.039420 8.014990 8.054924 3.345665 7.735857 38 H 11.859078 9.958332 9.807032 4.102719 5.627154 39 H 13.963714 12.180902 11.888034 5.843205 3.487287 40 H 12.528787 11.279687 10.551752 4.847799 3.489257 41 H 10.106164 8.806836 8.110781 2.455358 5.645456 42 H 3.933641 3.308714 2.067981 4.952650 12.117693 43 H 4.151316 2.776751 2.082976 5.066570 12.358653 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481685 2.539347 0.000000 14 C 4.072801 3.612191 1.516172 0.000000 15 C 4.731663 4.148049 2.692725 1.563604 0.000000 16 C 5.132439 5.062391 3.899584 2.590131 1.480741 17 C 5.867299 5.754805 4.988118 3.820768 2.452039 18 C 6.439237 5.894764 5.303419 4.366666 2.817585 19 C 5.903424 4.977891 4.498849 3.876076 2.431469 20 C 4.958849 3.928373 3.173279 2.670067 1.470810 21 C 5.506201 4.804827 2.594685 1.469092 1.578583 22 C 6.625657 6.179680 3.870166 2.618190 2.687877 23 C 8.501734 8.398486 6.064309 4.790498 4.901876 24 C 8.810603 8.385137 6.021591 4.834085 4.744958 25 C 10.213666 9.657643 7.296268 6.185330 5.978908 26 C 11.294005 10.883955 8.493409 7.339849 7.189652 27 C 12.587100 12.074269 9.690158 8.585295 8.363768 28 C 12.906621 12.178415 9.852166 8.844090 8.515868 29 C 11.981615 11.103527 8.848224 7.919876 7.528618 30 C 10.617395 9.800567 7.522726 6.552118 6.202365 31 C 14.303603 13.513950 11.208094 10.236552 9.871999 32 H 1.080547 3.136106 4.464357 4.894641 5.513941 33 H 3.149958 1.079869 2.880974 4.053446 4.430273 34 H 5.197548 5.479507 4.174301 2.767261 2.220007 35 H 7.500982 6.944255 6.341648 5.369190 3.808624 36 H 5.981099 4.910998 2.752455 2.177436 2.208695 37 H 9.265876 9.315640 7.002898 5.730055 5.880674 38 H 11.218139 11.004259 8.612799 7.405091 7.358865 39 H 13.434722 13.015312 10.614164 9.482874 9.297310 40 H 12.413082 11.377938 9.217070 8.392191 7.929556 41 H 9.946227 8.985015 6.792055 5.917245 5.504187 42 H 4.147776 2.668034 1.085340 2.173876 2.900697 43 H 3.891903 3.181915 1.092883 2.117784 3.553613 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764398 2.372497 1.346454 0.000000 20 C 2.437856 2.726215 2.348636 1.331100 0.000000 21 C 2.639930 3.738561 4.072454 3.649129 2.647987 22 C 3.121592 4.174636 4.698662 4.621217 3.882739 23 C 4.785885 5.661906 6.402837 6.682512 6.159560 24 C 4.870211 5.629395 6.069216 6.227933 5.781366 25 C 6.118865 6.704878 6.957919 7.136220 6.837809 26 C 7.170658 7.730448 8.093563 8.394603 8.130055 27 C 8.376578 8.835397 9.065507 9.361894 9.187233 28 C 8.673028 9.045967 9.053648 9.244707 9.142637 29 C 7.833419 8.193698 8.059723 8.123965 8.020970 30 C 6.530052 6.990681 6.953431 6.993831 6.790558 31 C 10.033613 10.335294 10.259560 10.452782 10.419145 32 H 5.683714 6.352574 7.050780 6.664112 5.818022 33 H 5.512068 6.108318 5.997729 4.906437 3.912779 34 H 1.081342 2.107606 3.395887 3.845490 3.427115 35 H 3.305635 2.185493 1.088432 2.159377 3.324211 36 H 3.479082 4.392229 4.390462 3.713430 2.720270 37 H 5.619686 6.445056 7.273517 7.654818 7.171870 38 H 7.207250 7.828876 8.374208 8.754119 8.438649 39 H 9.225991 9.678007 9.978973 10.341468 10.175424 40 H 8.335913 8.617561 8.306612 8.277478 8.240791 41 H 5.999286 6.448158 6.267745 6.160445 5.941953 42 H 4.300915 5.232546 5.251338 4.240194 2.941509 43 H 4.683033 5.874429 6.284338 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424585 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777099 2.419865 28 C 7.446220 6.306975 5.212709 4.269677 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127548 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623069 5.703596 4.229147 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014007 6.460806 8.788433 8.611779 9.788538 34 H 2.958756 3.085236 4.333422 4.716013 6.054138 35 H 4.906569 5.345633 6.812966 6.394536 7.102610 36 H 1.084779 2.124170 4.474047 3.904578 4.934754 37 H 4.931789 3.482918 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725610 2.737188 2.160209 39 H 8.228350 6.870164 5.066407 4.650824 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477902 6.206920 7.349205 43 H 3.054661 4.068437 6.032757 6.077623 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718401 32 H 11.929153 13.251451 13.649176 12.782024 11.406997 33 H 11.075712 12.195962 12.177642 11.026446 9.778868 34 H 6.963833 8.241695 8.708387 8.008064 6.685945 35 H 8.175120 9.033817 8.953283 7.990114 7.009754 36 H 6.265379 7.323530 7.298477 6.198987 4.910454 37 H 2.912973 4.248715 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401880 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628827 9.735909 9.743108 8.636427 7.371661 43 H 8.471518 9.675049 9.898401 8.962357 7.650813 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464581 4.165145 0.000000 34 H 10.099735 5.614558 6.077567 0.000000 35 H 10.073797 8.081536 6.991960 4.187407 0.000000 36 H 8.612407 6.909140 4.890142 3.967736 5.156876 37 H 6.630017 9.733927 9.761033 5.041217 7.628351 38 H 4.579614 11.774442 11.296490 6.840754 8.508348 39 H 2.672858 14.056274 13.178017 9.011553 9.923295 40 H 2.673562 13.262168 11.200351 8.629464 8.180815 41 H 4.594749 10.787900 8.888985 6.301300 6.373092 42 H 11.045032 5.197814 2.576431 4.786305 6.235077 43 H 11.252538 4.795466 3.548621 4.771522 7.305770 36 37 38 39 40 36 H 0.000000 37 H 5.544995 0.000000 38 H 6.629253 2.244676 0.000000 39 H 8.327358 4.695986 2.451711 0.000000 40 H 6.507731 6.336551 4.950243 4.296533 0.000000 41 H 4.091389 4.788404 4.289005 4.949190 2.476574 42 H 2.498788 7.480617 8.879434 10.712790 8.882899 43 H 3.189328 6.905929 8.536028 10.559296 9.376658 41 42 43 41 H 0.000000 42 H 6.533356 0.000000 43 H 6.995645 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964978680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000002 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2754 1234. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001105 0.000000347 -0.000000387 2 9 0.000000551 0.000001987 -0.000000434 3 9 0.000001292 -0.000000298 0.000000531 4 8 -0.000000667 -0.000000249 -0.000000036 5 1 -0.000000551 -0.000000048 -0.000000239 6 7 0.000000815 -0.000000530 0.000000541 7 7 -0.000000309 -0.000000294 0.000000026 8 7 0.000000165 -0.000000594 0.000000202 9 7 -0.000000049 -0.000000233 -0.000000056 10 7 -0.000000462 -0.000000041 0.000000141 11 6 0.000000216 -0.000000298 0.000000080 12 6 0.000001016 -0.000000605 0.000000585 13 6 0.000000332 -0.000000910 0.000000457 14 6 0.000000047 0.000000169 0.000000075 15 6 0.000000505 -0.000000199 -0.000000182 16 6 0.000000377 0.000000891 -0.000000236 17 6 0.000000676 0.000001380 -0.000000100 18 6 0.000001240 0.000001265 0.000000134 19 6 0.000001550 0.000000619 0.000000411 20 6 0.000001363 0.000000331 0.000000342 21 6 -0.000000018 -0.000000279 0.000000408 22 6 -0.000000213 -0.000000031 -0.000000287 23 6 -0.000001318 0.000000034 -0.000000374 24 6 -0.000000747 -0.000000113 -0.000000287 25 6 -0.000000680 -0.000000153 -0.000000197 26 6 -0.000001212 0.000000032 -0.000000267 27 6 -0.000001022 0.000000044 -0.000000508 28 6 -0.000000478 -0.000000026 -0.000000167 29 6 -0.000000067 -0.000000449 0.000000039 30 6 -0.000000082 0.000000006 0.000000163 31 6 -0.000000431 -0.000000513 -0.000000448 32 1 -0.000000021 0.000000050 -0.000000012 33 1 0.000001208 -0.000000954 0.000000699 34 1 -0.000000146 0.000000966 -0.000000400 35 1 0.000001578 0.000001633 0.000000142 36 1 0.000000364 -0.000000628 0.000000277 37 1 -0.000001660 0.000000310 -0.000000684 38 1 -0.000001594 0.000000237 -0.000000656 39 1 -0.000001466 0.000000127 -0.000000618 40 1 0.000000393 -0.000000435 0.000000246 41 1 0.000000240 -0.000000373 0.000000250 42 1 0.000000624 -0.000001041 0.000000532 43 1 -0.000000253 -0.000001137 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000658 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 0.000000083 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 60 DE= -2.73D-12 DEPred=-2.22D-11 R= 1.23D-01 Trust test= 1.23D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00018 0.00158 0.00242 0.00466 0.00977 Eigenvalues --- 0.01260 0.01502 0.01557 0.01579 0.01824 Eigenvalues --- 0.01890 0.01911 0.01955 0.02072 0.02110 Eigenvalues --- 0.02126 0.02170 0.02181 0.02201 0.02212 Eigenvalues --- 0.02233 0.02235 0.02254 0.02311 0.02432 Eigenvalues --- 0.02475 0.02538 0.02586 0.02631 0.02720 Eigenvalues --- 0.02928 0.03663 0.04360 0.05211 0.05651 Eigenvalues --- 0.05853 0.05896 0.06644 0.06754 0.07495 Eigenvalues --- 0.08374 0.08506 0.09220 0.10539 0.12445 Eigenvalues --- 0.13036 0.14777 0.15744 0.15869 0.15958 Eigenvalues --- 0.15999 0.16001 0.16008 0.16026 0.16087 Eigenvalues --- 0.16560 0.17691 0.19905 0.20488 0.21095 Eigenvalues --- 0.22036 0.22410 0.22856 0.22906 0.24003 Eigenvalues --- 0.24063 0.24339 0.24441 0.24614 0.25003 Eigenvalues --- 0.25476 0.25775 0.26004 0.26841 0.28372 Eigenvalues --- 0.29179 0.30023 0.30744 0.31979 0.32480 Eigenvalues --- 0.33297 0.34244 0.34397 0.34994 0.35116 Eigenvalues --- 0.35146 0.35318 0.35380 0.35442 0.35474 Eigenvalues --- 0.35479 0.35644 0.35677 0.35787 0.35968 Eigenvalues --- 0.36012 0.36259 0.36595 0.40623 0.42361 Eigenvalues --- 0.42744 0.42894 0.44315 0.46097 0.46465 Eigenvalues --- 0.46835 0.47856 0.48384 0.49334 0.49767 Eigenvalues --- 0.51070 0.51261 0.52285 0.52435 0.53305 Eigenvalues --- 0.54593 0.56222 0.57033 0.59011 0.60998 Eigenvalues --- 0.64899 0.67129 1.27400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.06097284D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88181 0.11819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 -0.00001 -0.00001 2.95477 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00001 0.00001 2.73691 R29 2.54443 0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 -0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 -0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97057 A22 2.00791 -0.00000 -0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 -0.00000 0.00000 0.00000 2.00502 A24 2.12795 0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 0.00000 -0.00000 -0.00001 -0.00001 2.10687 A26 2.03456 -0.00000 0.00000 0.00000 0.00001 2.03456 A27 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 0.00000 -0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 -0.00000 -0.00000 -0.00000 -0.00001 2.08141 A30 2.10308 -0.00000 -0.00000 0.00000 0.00000 2.10308 A31 2.10137 0.00000 -0.00000 0.00000 0.00000 2.10137 A32 2.08195 -0.00000 -0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07285 0.00000 -0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 -0.00000 -0.00000 -0.00001 -0.00001 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 0.00000 0.00000 0.00000 0.00000 2.17506 A40 2.13980 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2.12078 A59 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 -0.00000 0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 0.00000 -0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 -0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A66 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 -0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 -0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 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-0.92813 D37 2.84913 0.00000 -0.00000 -0.00001 -0.00001 2.84912 D38 1.54097 -0.00000 -0.00000 -0.00001 -0.00001 1.54096 D39 -0.04135 0.00000 0.00000 0.00001 0.00001 -0.04134 D40 -2.56471 -0.00000 -0.00000 0.00000 0.00000 -2.56470 D41 2.45216 0.00000 0.00000 0.00001 0.00001 2.45218 D42 -0.07119 0.00000 -0.00000 0.00001 0.00001 -0.07118 D43 0.09875 -0.00000 -0.00000 -0.00001 -0.00001 0.09875 D44 2.66943 0.00000 -0.00000 -0.00001 -0.00001 2.66943 D45 -2.35803 0.00000 0.00000 -0.00000 -0.00000 -2.35804 D46 0.21265 0.00000 0.00000 -0.00000 -0.00000 0.21264 D47 -2.86457 -0.00000 -0.00000 -0.00003 -0.00003 -2.86461 D48 0.29113 -0.00000 -0.00000 -0.00003 -0.00003 0.29110 D49 -0.27050 -0.00000 -0.00000 -0.00002 -0.00002 -0.27052 D50 2.88520 -0.00000 -0.00000 -0.00002 -0.00002 2.88518 D51 2.30472 -0.00000 -0.00000 -0.00003 -0.00004 2.30468 D52 -0.82276 -0.00000 -0.00000 -0.00003 -0.00003 -0.82280 D53 0.05472 0.00000 0.00000 0.00004 0.00004 0.05477 D54 3.05487 0.00000 0.00000 0.00003 0.00003 3.05491 D55 -2.49651 0.00000 0.00000 0.00003 0.00004 -2.49648 D56 0.50364 0.00000 0.00000 0.00002 0.00003 0.50366 D57 1.21944 0.00000 0.00000 0.00005 0.00005 1.21949 D58 -2.06360 0.00000 0.00000 0.00004 0.00004 -2.06355 D59 -0.20726 -0.00000 0.00000 0.00001 0.00001 -0.20725 D60 -2.56196 -0.00000 0.00000 0.00001 0.00001 -2.56195 D61 2.31572 -0.00000 -0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 -0.00001 -0.00001 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00001 3.13488 D64 -0.20229 -0.00000 0.00000 0.00001 0.00001 -0.20229 D65 -0.02097 -0.00000 -0.00000 0.00000 0.00000 -0.02097 D66 2.92504 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84123 0.00000 0.00000 0.00001 0.00001 -2.84122 D68 0.48607 0.00000 0.00000 0.00001 0.00001 0.48608 D69 0.49192 0.00000 0.00000 0.00001 0.00001 0.49192 D70 -2.46397 0.00000 0.00000 0.00001 0.00001 -2.46396 D71 -0.26413 -0.00000 -0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 -0.00001 -0.00001 2.67857 D73 2.75120 0.00000 -0.00000 -0.00002 -0.00002 2.75118 D74 -0.24384 -0.00000 -0.00000 -0.00001 -0.00001 -0.24385 D75 -0.10409 -0.00000 -0.00000 -0.00000 -0.00000 -0.10409 D76 3.01146 0.00000 -0.00000 0.00000 0.00000 3.01147 D77 1.23212 -0.00000 -0.00000 -0.00001 -0.00001 1.23211 D78 -1.93552 -0.00000 -0.00000 -0.00000 -0.00001 -1.93552 D79 -2.69909 -0.00000 -0.00000 -0.00000 -0.00001 -2.69910 D80 0.41646 -0.00000 -0.00000 -0.00000 -0.00000 0.41646 D81 0.00623 -0.00000 -0.00000 0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 D83 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D84 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D85 -3.12850 -0.00000 -0.00000 -0.00004 -0.00004 -3.12854 D86 0.01313 -0.00000 -0.00000 -0.00004 -0.00004 0.01309 D87 0.01325 -0.00000 -0.00000 -0.00004 -0.00004 0.01321 D88 -3.12831 0.00000 -0.00000 -0.00003 -0.00003 -3.12834 D89 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D91 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D96 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.738476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709358 5.285929 7.306057 2 9 0 -1.132042 7.888724 3.767562 3 9 0 3.824075 9.716026 3.925487 4 8 0 3.137220 5.681920 4.877137 5 1 0 3.382491 5.430048 3.960823 6 7 0 5.340672 7.387221 0.974993 7 7 0 4.515222 5.989815 2.530330 8 7 0 5.004579 7.109623 3.115723 9 7 0 2.011233 7.549459 8.469795 10 7 0 -0.426741 9.364345 15.448257 11 6 0 4.737007 6.207077 1.248174 12 6 0 5.486773 7.928407 2.170735 13 6 0 4.929778 7.268127 4.558635 14 6 0 3.523757 6.994321 5.055536 15 6 0 2.376762 8.047383 4.913038 16 6 0 1.038649 7.524802 4.553922 17 6 0 0.082859 8.355032 4.103182 18 6 0 0.275894 9.786729 4.206068 19 6 0 1.551879 10.216155 4.186394 20 6 0 2.586330 9.399767 4.374130 21 6 0 3.027484 7.622830 6.287170 22 6 0 2.277770 6.933947 7.357448 23 6 0 1.070711 5.488960 8.885071 24 6 0 1.324054 6.746131 9.352988 25 6 0 0.940343 7.292942 10.667587 26 6 0 0.255246 6.518302 11.610204 27 6 0 -0.098535 7.045837 12.839088 28 6 0 0.231082 8.369221 13.147870 29 6 0 0.915547 9.152959 12.215280 30 6 0 1.264314 8.615000 10.988373 31 6 0 -0.133009 8.920124 14.420702 32 1 0 4.453423 5.489535 0.491672 33 1 0 5.923056 8.890435 2.394957 34 1 0 0.834134 6.469413 4.670658 35 1 0 -0.580798 10.405267 4.467168 36 1 0 3.631557 8.428668 6.690243 37 1 0 0.555366 4.676023 9.373835 38 1 0 -0.007155 5.490434 11.388500 39 1 0 -0.629066 6.437851 13.562555 40 1 0 1.170779 10.178715 12.454992 41 1 0 1.794336 9.215638 10.260206 42 1 0 5.267036 8.269202 4.807774 43 1 0 5.591570 6.537651 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231543 0.000000 3 F 5.960373 5.284607 0.000000 4 O 2.845215 4.932316 4.201360 0.000000 5 H 3.743092 5.144264 4.308811 0.981443 0.000000 6 N 7.595014 7.067247 4.053247 4.794787 4.071876 7 N 5.583538 6.085079 4.038415 2.738831 1.908593 8 N 5.634114 6.220130 2.973658 2.937337 2.483211 9 N 2.563003 5.666240 5.350808 4.202706 5.167502 10 N 9.353706 11.794641 12.286877 11.747793 12.725961 11 C 6.834699 6.604619 4.507125 4.000560 3.130008 12 C 6.900948 6.808828 3.006543 4.229860 3.724810 13 C 4.674242 6.144640 2.759650 2.414698 2.475886 14 C 3.357900 4.912769 2.962242 1.379723 1.914498 15 C 3.714511 3.694454 2.419575 2.484955 2.961190 16 C 3.610630 2.337243 3.599304 2.811526 3.198961 17 C 4.724753 1.343901 3.985044 4.132028 4.411730 18 C 5.649952 2.403538 3.559960 5.048464 5.356470 19 C 5.836456 3.577120 2.341170 4.852805 5.129215 20 C 5.127274 4.059245 1.353999 3.791950 4.069811 21 C 2.869964 4.870399 3.254777 2.401535 3.216553 22 C 1.744046 5.042390 4.680745 2.908293 3.875459 23 C 1.715336 6.066291 7.074360 4.513449 5.440222 24 C 2.543733 6.207649 6.672942 4.945034 5.919855 25 C 3.989909 7.229113 7.722898 6.399295 7.376663 26 C 4.707321 8.081440 9.056316 7.371533 8.335286 27 C 6.081134 9.169034 10.097973 8.701899 9.672224 28 C 6.768957 9.491005 9.988785 9.169092 10.147510 29 C 6.299566 8.783784 8.803252 8.416192 9.385198 30 C 4.983998 7.642651 7.592693 7.032634 8.001066 31 C 8.198773 10.749477 11.244622 10.595282 11.573610 32 H 7.348958 6.905432 5.481824 4.582762 3.631176 33 H 7.407201 7.256851 2.725775 4.921044 4.569539 34 H 3.018606 2.587639 4.476106 2.442741 2.842230 35 H 6.285836 2.669515 4.491256 6.025093 6.380976 36 H 3.735088 5.614755 3.055851 3.328115 4.062449 37 H 2.445279 6.678255 8.109907 5.281864 6.153202 38 H 4.433349 8.068201 9.393110 7.233367 8.164786 39 H 6.777826 9.914631 11.110804 9.496990 10.454737 40 H 7.123269 9.274615 8.944636 9.028396 9.979600 41 H 4.916995 7.244227 6.670749 6.577837 7.518987 42 H 5.272420 6.494229 2.225729 3.351859 3.511358 43 H 4.670727 6.973366 3.800996 2.603783 2.692846 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202654 6.631719 6.149770 0.000000 10 N 15.705013 14.236688 13.662884 7.611600 0.000000 11 C 1.353432 1.319209 2.091392 7.834771 15.436158 12 C 1.320615 2.198035 1.340119 7.204244 14.605621 13 C 3.609086 2.433097 1.453518 4.888172 12.315449 14 C 4.484013 2.892870 2.443155 3.775324 11.368030 15 C 4.972803 3.805771 3.318909 3.609995 10.981114 16 C 5.597773 4.305539 4.239032 4.034921 11.145305 17 C 6.194096 5.264404 5.171987 4.840958 11.401277 18 C 6.469116 5.932669 5.542222 5.118217 11.272041 19 C 5.715848 5.420876 4.766342 5.066537 11.466040 20 C 4.815690 4.329895 3.560376 4.530877 11.476765 21 C 5.798756 4.358205 3.772316 2.408735 9.944348 22 C 7.093839 5.403577 5.045650 1.298928 8.870311 23 C 9.187235 7.245567 7.168490 2.302757 7.767650 24 C 9.313164 7.569956 7.251336 1.377527 6.860949 25 C 10.645100 8.982920 8.578012 2.458230 5.386505 26 C 11.820503 10.043446 9.749977 3.742853 4.826564 27 C 13.055967 11.343387 10.981334 4.878061 3.505847 28 C 13.238246 11.693913 11.181093 5.072015 2.591289 29 C 12.208342 10.805619 10.183190 4.219052 3.506930 30 C 10.880804 9.433901 8.845019 2.834872 4.828224 31 C 14.597879 13.098615 12.548916 6.472233 1.157359 32 H 2.149889 2.100053 3.132747 8.594069 16.202765 33 H 2.148283 3.227061 2.129412 7.348758 14.523538 34 H 5.899932 4.285023 4.496700 4.121348 11.230632 35 H 7.507842 7.015481 6.624509 5.558353 11.031390 36 H 6.055556 4.902422 4.049971 2.562277 9.697839 37 H 10.039437 8.014991 8.054929 3.345664 7.735858 38 H 11.859096 9.958336 9.807043 4.102720 5.627154 39 H 13.963731 12.180904 11.888042 5.843206 3.487287 40 H 12.528799 11.279676 10.551744 4.847798 3.489255 41 H 10.106176 8.806824 8.110771 2.455356 5.645455 42 H 3.933639 3.308713 2.067980 4.952644 12.117686 43 H 4.151307 2.776765 2.082976 5.066562 12.358644 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072804 3.612204 1.516172 0.000000 15 C 4.731671 4.148077 2.692719 1.563599 0.000000 16 C 5.132467 5.062438 3.899588 2.590132 1.480743 17 C 5.867357 5.754880 4.988128 3.820770 2.452040 18 C 6.439300 5.894846 5.303424 4.366664 2.817584 19 C 5.903464 4.977958 4.498848 3.876071 2.431464 20 C 4.958859 3.928412 3.173276 2.670066 1.470811 21 C 5.506206 4.804843 2.594681 1.469093 1.578583 22 C 6.625663 6.179695 3.870165 2.618192 2.687876 23 C 8.501742 8.398500 6.064312 4.790500 4.901871 24 C 8.810609 8.385152 6.021590 4.834086 4.744956 25 C 10.213672 9.657657 7.296267 6.185331 5.978906 26 C 11.294012 10.883972 8.493416 7.339853 7.189643 27 C 12.587107 12.074285 9.690163 8.585298 8.363759 28 C 12.906626 12.178428 9.852163 8.844091 8.515867 29 C 11.981619 11.103536 8.848212 7.919875 7.528625 30 C 10.617399 9.800577 7.522714 6.552117 6.202373 31 C 14.303607 13.513962 11.208090 10.236553 9.871997 32 H 1.080547 3.136106 4.464358 4.894641 5.513944 33 H 3.149958 1.079869 2.880970 4.053464 4.430313 34 H 5.197560 5.479537 4.174302 2.767261 2.220009 35 H 7.501052 6.944340 6.341645 5.369181 3.808619 36 H 5.981103 4.911012 2.752451 2.177439 2.208698 37 H 9.265884 9.315655 7.002902 5.730058 5.880669 38 H 11.218148 11.004278 8.612813 7.405096 7.358849 39 H 13.434730 13.015329 10.614173 9.482878 9.297297 40 H 12.413084 11.377945 9.217052 8.392188 7.929568 41 H 9.946229 8.985021 6.792033 5.917241 5.504203 42 H 4.147775 2.668033 1.085340 2.173875 2.900685 43 H 3.891907 3.181901 1.092883 2.117785 3.553607 16 17 18 19 20 16 C 0.000000 17 C 1.343868 0.000000 18 C 2.412284 1.448311 0.000000 19 C 2.764392 2.372493 1.346452 0.000000 20 C 2.437855 2.726215 2.348638 1.331098 0.000000 21 C 2.639928 3.738547 4.072431 3.649110 2.647988 22 C 3.121584 4.174608 4.698624 4.621189 3.882739 23 C 4.785868 5.661861 6.402782 6.682474 6.159554 24 C 4.870197 5.629350 6.069157 6.227894 5.781363 25 C 6.118850 6.704828 6.957851 7.136176 6.837806 26 C 7.170626 7.730373 8.093471 8.394542 8.130041 27 C 8.376549 8.835324 9.065414 9.361832 9.187220 28 C 8.673013 9.045913 9.053572 9.244659 9.142633 29 C 7.833419 8.193667 8.059671 8.123935 8.020977 30 C 6.530055 6.990655 6.953386 6.993805 6.790566 31 C 10.033597 10.335238 10.259481 10.452732 10.419140 32 H 5.683737 6.352630 7.050842 6.664148 5.818027 33 H 5.512125 6.108404 5.997826 4.906523 3.912836 34 H 1.081342 2.107606 3.395890 3.845484 3.427112 35 H 3.305634 2.185496 1.088431 2.159377 3.324212 36 H 3.479082 4.392215 4.390436 3.713412 2.720277 37 H 5.619668 6.445009 7.273461 7.654779 7.171864 38 H 7.207205 7.828785 8.374102 8.754048 8.438627 39 H 9.225952 9.677920 9.978866 10.341397 10.175405 40 H 8.335923 8.617546 8.306577 8.277460 8.240806 41 H 5.999306 6.448158 6.267727 6.160440 5.941974 42 H 4.300910 5.232543 5.251328 4.240181 2.941498 43 H 4.683039 5.874438 6.284339 5.528410 4.201694 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424585 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025042 2.507844 1.399269 27 C 7.282345 5.975595 4.407409 3.777099 2.419865 28 C 7.446219 6.306975 5.212709 4.269677 2.795216 29 C 6.476424 5.511642 4.953712 3.761970 2.419841 30 C 5.118054 4.127548 3.772730 2.484094 1.398463 31 C 8.821907 7.723103 6.623069 5.703596 4.229147 32 H 6.338142 7.345656 9.049414 9.481293 10.915276 33 H 5.014029 6.460826 8.788451 8.611798 9.788556 34 H 2.958762 3.085242 4.333421 4.716017 6.054143 35 H 4.906532 5.345576 6.812886 6.394449 7.102509 36 H 1.084779 2.124169 4.474046 3.904576 4.934752 37 H 4.931789 3.482918 1.079508 2.208317 2.944532 38 H 6.307116 4.853246 2.725611 2.737188 2.160209 39 H 8.228351 6.870165 5.066408 4.650824 3.402214 40 H 6.929786 6.143200 5.894756 4.629098 3.402293 41 H 4.454516 3.723685 4.037668 2.672579 2.142901 42 H 2.760798 4.149633 6.477904 6.206918 7.349202 43 H 3.054653 4.068433 6.032762 6.077620 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408534 2.782944 2.406534 1.384319 0.000000 31 C 3.717310 2.452681 1.433931 2.453074 3.718400 32 H 11.929158 13.251456 13.649180 12.782028 11.407001 33 H 11.075734 12.195983 12.177659 11.026460 9.778883 34 H 6.963822 8.241686 8.708391 8.008082 6.685965 35 H 8.174988 9.033681 8.953168 7.990029 7.009679 36 H 6.265381 7.323531 7.298474 6.198979 4.910446 37 H 2.912973 4.248715 5.290389 5.314743 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144797 1.083750 2.154532 3.401880 3.866688 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386283 3.865441 3.390986 2.144414 1.082550 42 H 8.628833 9.735913 9.743103 8.636414 7.371646 43 H 8.471529 9.675056 9.898393 8.962334 7.650789 31 32 33 34 35 31 C 0.000000 32 H 15.060617 0.000000 33 H 13.464597 4.165146 0.000000 34 H 10.099739 5.614565 6.077606 0.000000 35 H 10.073679 8.081608 6.992060 4.187409 0.000000 36 H 8.612404 6.909142 4.890162 3.967743 5.156834 37 H 6.630017 9.733934 9.761051 5.041214 7.628269 38 H 4.579614 11.774447 11.296514 6.840729 8.508201 39 H 2.672857 14.056279 13.178039 9.011536 9.923143 40 H 2.673562 13.262171 11.200362 8.629491 8.180750 41 H 4.594749 10.787903 8.888996 6.301333 6.373050 42 H 11.045026 5.197812 2.576428 4.786300 6.235059 43 H 11.252529 4.795473 3.548597 4.771527 7.305760 36 37 38 39 40 36 H 0.000000 37 H 5.544995 0.000000 38 H 6.629258 2.244676 0.000000 39 H 8.327361 4.695987 2.451711 0.000000 40 H 6.507721 6.336551 4.950243 4.296533 0.000000 41 H 4.091374 4.788403 4.289004 4.949190 2.476575 42 H 2.498782 7.480621 8.879448 10.712799 8.882878 43 H 3.189315 6.905937 8.536053 10.559312 9.376624 41 42 43 41 H 0.000000 42 H 6.533331 0.000000 43 H 6.995606 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965916428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000031 -0.000033 0.000023 Rot= 1.000000 0.000001 -0.000000 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1921 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3043 2898. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000938 0.000000676 -0.000000482 2 9 0.000000509 0.000001955 -0.000000512 3 9 0.000001184 -0.000000296 0.000000773 4 8 -0.000001060 -0.000000261 0.000000594 5 1 -0.000000406 -0.000000214 -0.000000667 6 7 0.000000448 -0.000000721 0.000000565 7 7 0.000000082 -0.000000470 0.000000083 8 7 0.000000086 -0.000000671 0.000000142 9 7 -0.000000102 -0.000000299 -0.000000233 10 7 -0.000000233 -0.000000481 -0.000000659 11 6 0.000000254 -0.000000037 -0.000000114 12 6 0.000001043 -0.000000496 0.000000790 13 6 0.000000419 -0.000001020 0.000000502 14 6 0.000000760 0.000000327 -0.000000053 15 6 -0.000000096 -0.000000123 -0.000000250 16 6 0.000000635 0.000000519 0.000000013 17 6 0.000000572 0.000002299 -0.000000079 18 6 0.000000952 0.000000318 -0.000000012 19 6 0.000001676 0.000000883 0.000000314 20 6 0.000001692 0.000000508 0.000000316 21 6 -0.000000143 -0.000000581 0.000000602 22 6 -0.000000251 0.000000006 -0.000000331 23 6 -0.000001458 -0.000000120 -0.000000062 24 6 -0.000000739 -0.000000098 -0.000000454 25 6 -0.000000774 -0.000000223 -0.000000173 26 6 -0.000001292 0.000000033 0.000000002 27 6 -0.000000901 -0.000000242 -0.000000931 28 6 -0.000000440 -0.000000067 -0.000000300 29 6 -0.000000057 -0.000000609 -0.000000257 30 6 -0.000000027 0.000000342 0.000000251 31 6 -0.000000705 0.000000146 0.000000678 32 1 -0.000000014 0.000000084 -0.000000043 33 1 0.000001187 -0.000000897 0.000000529 34 1 -0.000000195 0.000001021 -0.000000296 35 1 0.000001597 0.000001784 0.000000028 36 1 0.000000404 -0.000000579 0.000000121 37 1 -0.000001600 0.000000233 -0.000000680 38 1 -0.000001553 0.000000211 -0.000000623 39 1 -0.000001466 0.000000056 -0.000000539 40 1 0.000000397 -0.000000327 0.000000256 41 1 0.000000189 -0.000000371 0.000000308 42 1 0.000000693 -0.000001078 0.000000510 43 1 -0.000000331 -0.000001121 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002299 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000657 RMS 0.000000150 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 61 DE= -1.46D-11 DEPred=-4.74D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00057 0.00116 0.00312 0.00472 0.00933 Eigenvalues --- 0.01176 0.01497 0.01538 0.01571 0.01824 Eigenvalues --- 0.01891 0.01938 0.01962 0.02068 0.02109 Eigenvalues --- 0.02126 0.02170 0.02179 0.02202 0.02217 Eigenvalues --- 0.02230 0.02234 0.02251 0.02312 0.02423 Eigenvalues --- 0.02467 0.02535 0.02595 0.02631 0.02761 Eigenvalues --- 0.02844 0.03634 0.04594 0.05228 0.05699 Eigenvalues --- 0.05830 0.05913 0.06651 0.06718 0.07412 Eigenvalues --- 0.08011 0.08425 0.09213 0.10037 0.12230 Eigenvalues --- 0.13125 0.14715 0.15721 0.15867 0.15980 Eigenvalues --- 0.15987 0.16001 0.16009 0.16023 0.16086 Eigenvalues --- 0.16494 0.17586 0.19899 0.20425 0.21049 Eigenvalues --- 0.22030 0.22456 0.22896 0.22952 0.23986 Eigenvalues --- 0.24038 0.24314 0.24403 0.24689 0.25003 Eigenvalues --- 0.25379 0.25766 0.26014 0.27141 0.28222 Eigenvalues --- 0.29214 0.30106 0.30975 0.31782 0.32533 Eigenvalues --- 0.33296 0.34180 0.34400 0.34989 0.35146 Eigenvalues --- 0.35223 0.35329 0.35387 0.35446 0.35474 Eigenvalues --- 0.35489 0.35619 0.35663 0.35790 0.35971 Eigenvalues --- 0.36019 0.36263 0.36612 0.40653 0.42338 Eigenvalues --- 0.42761 0.43363 0.43990 0.46096 0.46462 Eigenvalues --- 0.46828 0.47908 0.48389 0.49293 0.49811 Eigenvalues --- 0.50941 0.51453 0.52318 0.52601 0.53293 Eigenvalues --- 0.55107 0.56257 0.57204 0.58828 0.60928 Eigenvalues --- 0.64940 0.67134 1.31093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.05975691D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.52616 0.30849 0.16535 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95477 0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 -0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 0.00000 2.28088 A8 1.95527 0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97057 0.00000 -0.00000 -0.00000 -0.00000 1.97056 A22 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A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 -0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 -0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 -0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A76 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01005 -0.00000 -0.00000 0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 -0.00000 0.00000 0.00000 3.13853 D5 -0.81120 0.00000 0.00000 -0.00000 0.00000 -0.81120 D6 1.74057 0.00000 0.00000 -0.00000 -0.00000 1.74057 D7 2.96188 -0.00000 0.00000 -0.00000 -0.00000 2.96188 D8 -0.00839 0.00000 -0.00000 0.00000 0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12962 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 -0.00000 -0.00000 -0.00001 3.12700 D14 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D15 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 -0.00000 0.00000 0.00000 -0.00558 D17 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D18 -3.13020 0.00000 0.00001 0.00000 0.00001 -3.13019 D19 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0.00001 0.00000 0.00001 2.75119 D74 -0.24385 0.00000 0.00001 0.00000 0.00001 -0.24384 D75 -0.10409 0.00000 -0.00000 -0.00002 -0.00002 -0.10411 D76 3.01147 -0.00000 -0.00000 -0.00002 -0.00002 3.01144 D77 1.23211 0.00000 0.00000 -0.00002 -0.00002 1.23209 D78 -1.93552 -0.00000 0.00000 -0.00002 -0.00002 -1.93554 D79 -2.69910 0.00000 0.00000 -0.00002 -0.00002 -2.69911 D80 0.41646 0.00000 -0.00000 -0.00002 -0.00002 0.41644 D81 0.00623 -0.00000 -0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D84 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00025 D85 -3.12854 0.00000 0.00002 0.00000 0.00002 -3.12852 D86 0.01309 0.00000 0.00002 0.00000 0.00002 0.01311 D87 0.01321 0.00000 0.00002 0.00000 0.00002 0.01323 D88 -3.12834 0.00000 0.00002 0.00000 0.00002 -3.12832 D89 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 D91 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D92 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D95 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D100 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D105 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.532047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709326 5.285945 7.306049 2 9 0 -1.132024 7.888718 3.767489 3 9 0 3.824093 9.716034 3.925524 4 8 0 3.137213 5.681924 4.877150 5 1 0 3.382490 5.430046 3.960838 6 7 0 5.340658 7.387224 0.975006 7 7 0 4.515230 5.989808 2.530345 8 7 0 5.004580 7.109620 3.115736 9 7 0 2.011223 7.549465 8.469798 10 7 0 -0.426701 9.364324 15.448285 11 6 0 4.737007 6.207074 1.248188 12 6 0 5.486760 7.928410 2.170747 13 6 0 4.929778 7.268124 4.558649 14 6 0 3.523753 6.994326 5.055544 15 6 0 2.376757 8.047387 4.913031 16 6 0 1.038652 7.524803 4.553897 17 6 0 0.082871 8.355030 4.103130 18 6 0 0.275902 9.786726 4.206004 19 6 0 1.551888 10.216157 4.186357 20 6 0 2.586335 9.399771 4.374126 21 6 0 3.027468 7.622840 6.287171 22 6 0 2.277751 6.933958 7.357446 23 6 0 1.070685 5.488971 8.885067 24 6 0 1.324040 6.746138 9.352990 25 6 0 0.940340 7.292944 10.667594 26 6 0 0.255264 6.518294 11.610219 27 6 0 -0.098508 7.045823 12.839107 28 6 0 0.231100 8.369211 13.147888 29 6 0 0.915545 9.152958 12.215290 30 6 0 1.264302 8.615005 10.988378 31 6 0 -0.132980 8.920107 14.420726 32 1 0 4.453426 5.489530 0.491686 33 1 0 5.923035 8.890443 2.394966 34 1 0 0.834132 6.469416 4.670641 35 1 0 -0.580796 10.405268 4.467075 36 1 0 3.631535 8.428682 6.690242 37 1 0 0.555336 4.676035 9.373828 38 1 0 -0.007128 5.490424 11.388516 39 1 0 -0.629022 6.437830 13.562580 40 1 0 1.170769 10.178715 12.455001 41 1 0 1.794309 9.215650 10.260207 42 1 0 5.267044 8.269195 4.807789 43 1 0 5.591562 6.537642 5.030700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231549 0.000000 3 F 5.960358 5.284615 0.000000 4 O 2.845208 4.932309 4.201361 0.000000 5 H 3.743084 5.144248 4.308822 0.981443 0.000000 6 N 7.595002 7.067182 4.053255 4.794783 4.071874 7 N 5.583536 6.085053 4.038435 2.738835 1.908598 8 N 5.634111 6.220103 2.973667 2.937338 2.483212 9 N 2.563002 5.666287 5.350789 4.202700 5.167498 10 N 9.353705 11.794740 12.286862 11.747785 12.725954 11 C 6.834691 6.604568 4.507143 4.000561 3.130009 12 C 6.900939 6.808778 3.006543 4.229857 3.724809 13 C 4.674243 6.144633 2.759647 2.414697 2.475885 14 C 3.357899 4.912768 2.962236 1.379723 1.914499 15 C 3.714507 3.694453 2.419573 2.484953 2.961189 16 C 3.610627 2.337243 3.599309 2.811522 3.198954 17 C 4.724757 1.343901 3.985050 4.132022 4.411719 18 C 5.649957 2.403536 3.559962 5.048459 5.356460 19 C 5.836459 3.577122 2.341170 4.852805 5.129213 20 C 5.127268 4.059246 1.353998 3.791950 4.069813 21 C 2.869963 4.870407 3.254758 2.401532 3.216552 22 C 1.744046 5.042413 4.680727 2.908287 3.875454 23 C 1.715336 6.066327 7.074346 4.513443 5.440215 24 C 2.543732 6.207702 6.672925 4.945026 5.919849 25 C 3.989908 7.229183 7.722882 6.399287 7.376656 26 C 4.707319 8.081524 9.056302 7.371523 8.335277 27 C 6.081132 9.169127 10.097959 8.701889 9.672215 28 C 6.768955 9.491094 9.988770 9.169084 10.147503 29 C 6.299565 8.783859 8.803234 8.416186 9.385194 30 C 4.983998 7.642716 7.592674 7.032629 8.001062 31 C 8.198772 10.749573 11.244607 10.595274 11.573604 32 H 7.348950 6.905377 5.481846 4.582764 3.631179 33 H 7.407192 7.256799 2.725760 4.921040 4.569538 34 H 3.018600 2.587638 4.476114 2.442739 2.842224 35 H 6.285849 2.669512 4.491255 6.025092 6.380967 36 H 3.735091 5.614761 3.055817 3.328113 4.062449 37 H 2.445280 6.678290 8.109894 5.281857 6.153193 38 H 4.433347 8.068287 9.393097 7.233356 8.164775 39 H 6.777823 9.914731 11.110792 9.496979 10.454726 40 H 7.123268 9.274686 8.944617 9.028392 9.979597 41 H 4.916996 7.244278 6.670728 6.577835 7.518986 42 H 5.272423 6.494233 2.225722 3.351859 3.511358 43 H 4.670729 6.973357 3.800991 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631719 6.149767 0.000000 10 N 15.705004 14.236686 13.662879 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605612 13 C 3.609086 2.433097 1.453518 4.888170 12.315442 14 C 4.484005 2.892873 2.443153 3.775322 11.368028 15 C 4.972782 3.805771 3.318905 3.610005 10.981133 16 C 5.597736 4.305529 4.239018 4.034945 11.145348 17 C 6.194040 5.264384 5.171964 4.840999 11.401355 18 C 6.469058 5.932650 5.542200 5.118263 11.272132 19 C 5.715804 5.420868 4.766328 5.066567 11.466101 20 C 4.815667 4.329897 3.560371 4.530885 11.476788 21 C 5.798746 4.358207 3.772315 2.408734 9.944349 22 C 7.093828 5.403577 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569955 7.251332 1.377527 6.860949 25 C 10.645090 8.982919 8.578007 2.458231 5.386504 26 C 11.820491 10.043442 9.749969 3.742853 4.826564 27 C 13.055955 11.343383 10.981326 4.878061 3.505848 28 C 13.238237 11.693911 11.181089 5.072015 2.591290 29 C 12.208334 10.805620 10.183188 4.219053 3.506930 30 C 10.880797 9.433903 8.845018 2.834874 4.828224 31 C 14.597871 13.098614 12.548912 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202763 33 H 2.148282 3.227062 2.129413 7.348748 14.523528 34 H 5.899904 4.285018 4.496691 4.121364 11.230664 35 H 7.507779 7.015461 6.624488 5.558414 11.031513 36 H 6.055548 4.902425 4.049971 2.562275 9.697836 37 H 10.039425 8.014988 8.054925 3.345665 7.735857 38 H 11.859083 9.958329 9.807033 4.102719 5.627155 39 H 13.963719 12.180898 11.888032 5.843205 3.487289 40 H 12.528794 11.279679 10.551745 4.847799 3.489254 41 H 10.106170 8.806829 8.110774 2.455359 5.645454 42 H 3.933639 3.308713 2.067981 4.952645 12.117681 43 H 4.151312 2.776758 2.082977 5.066558 12.358629 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731659 4.148059 2.692723 1.563601 0.000000 16 C 5.132441 5.062408 3.899586 2.590132 1.480741 17 C 5.867315 5.754835 4.988123 3.820770 2.452039 18 C 6.439258 5.894799 5.303422 4.366664 2.817584 19 C 5.903437 4.977920 4.498850 3.876072 2.431466 20 C 4.958849 3.928390 3.173278 2.670065 1.470811 21 C 5.506202 4.804834 2.594686 1.469092 1.578584 22 C 6.625657 6.179686 3.870166 2.618190 2.687879 23 C 8.501735 8.398492 6.064311 4.790499 4.901876 24 C 8.810603 8.385142 6.021587 4.834084 4.744965 25 C 10.213667 9.657648 7.296262 6.185329 5.978919 26 C 11.294005 10.883961 8.493407 7.339849 7.189658 27 C 12.587101 12.074274 9.690153 8.585294 8.363776 28 C 12.906621 12.178419 9.852157 8.844088 8.515884 29 C 11.981616 11.103530 8.848210 7.919874 7.528640 30 C 10.617396 9.800570 7.522713 6.552117 6.202386 31 C 14.303604 13.513953 11.208084 10.236550 9.872016 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053454 4.430292 34 H 5.197541 5.479515 4.174302 2.767263 2.220008 35 H 7.501006 6.944292 6.341647 5.369185 3.808622 36 H 5.981100 4.911005 2.752457 2.177437 2.208696 37 H 9.265877 9.315646 7.002901 5.730057 5.880672 38 H 11.218139 11.004265 8.612801 7.405091 7.358864 39 H 13.434722 13.015317 10.614161 9.482873 9.297316 40 H 12.413083 11.377940 9.217053 8.392189 7.929583 41 H 9.946229 8.985017 6.792038 5.917243 5.504215 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639932 3.738555 4.072441 3.649117 2.647985 22 C 3.121595 4.174629 4.698646 4.621203 3.882739 23 C 4.785882 5.661890 6.402812 6.682493 6.159556 24 C 4.870221 5.629393 6.069203 6.227924 5.781370 25 C 6.118881 6.704884 6.957914 7.136217 6.837818 26 C 7.170664 7.730440 8.093545 8.394590 8.130058 27 C 8.376590 8.835396 9.065495 9.361886 9.187239 28 C 8.673052 9.045984 9.053653 9.244713 9.142652 29 C 7.833453 8.193728 8.059744 8.123983 8.020992 30 C 6.530084 6.990709 6.953449 6.993846 6.790579 31 C 10.033639 10.335313 10.259569 10.452791 10.419162 32 H 5.683712 6.352587 7.050798 6.664122 5.818019 33 H 5.512092 6.108356 5.997774 4.906478 3.912807 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159376 3.324212 36 H 3.479082 4.392220 4.390444 3.713414 2.720267 37 H 5.619680 6.445036 7.273490 7.654798 7.171866 38 H 7.207244 7.828852 8.374174 8.754095 8.438644 39 H 9.225996 9.677998 9.978953 10.341454 10.175426 40 H 8.335955 8.617604 8.306647 8.277507 8.240821 41 H 5.999329 6.448200 6.267779 6.160473 5.941983 42 H 4.300916 5.232549 5.251338 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025040 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306976 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345651 9.049407 9.481287 10.915272 33 H 5.014019 6.460816 8.788443 8.611788 9.788546 34 H 2.958763 3.085249 4.333430 4.716034 6.054166 35 H 4.906550 5.345609 6.812930 6.394513 7.102594 36 H 1.084779 2.124169 4.474048 3.904576 4.934750 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725608 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723688 4.037670 2.672580 2.142901 42 H 2.760805 4.149636 6.477906 6.206918 7.349200 43 H 3.054660 4.068434 6.032759 6.077615 7.347035 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649177 12.782026 11.407000 33 H 11.075722 12.195970 12.177649 11.026452 9.778875 34 H 6.963850 8.241717 8.708420 8.008106 6.685985 35 H 8.175088 9.033792 8.953279 7.990129 7.009766 36 H 6.265378 7.323528 7.298471 6.198979 4.910446 37 H 2.912972 4.248713 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628826 9.735905 9.743099 8.636414 7.371649 43 H 8.471512 9.675038 9.898380 8.962330 7.650787 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099770 5.614546 6.077582 0.000000 35 H 10.073798 8.081558 6.992006 4.187408 0.000000 36 H 8.612401 6.909140 4.890153 3.967742 5.156850 37 H 6.630016 9.733926 9.761043 5.041221 7.628311 38 H 4.579614 11.774440 11.296500 6.840759 8.508297 39 H 2.672858 14.056273 13.178026 9.011570 9.923260 40 H 2.673562 13.262171 11.200357 8.629512 8.180848 41 H 4.594748 10.787904 8.888991 6.301348 6.373123 42 H 11.045022 5.197813 2.576430 4.786306 6.235073 43 H 11.252516 4.795470 3.548612 4.771523 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629254 2.244674 0.000000 39 H 8.327356 4.695984 2.451710 0.000000 40 H 6.507721 6.336551 4.950243 4.296534 0.000000 41 H 4.091377 4.788405 4.289005 4.949190 2.476574 42 H 2.498791 7.480622 8.879438 10.712789 8.882881 43 H 3.189329 6.905933 8.536031 10.559290 9.376624 41 42 43 41 H 0.000000 42 H 6.533339 0.000000 43 H 6.995613 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194838 0.0637208 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8962474538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000030 0.000024 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2455. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2074 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3184 1138. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001105 -0.000000022 -0.000000402 2 9 0.000000678 0.000001986 -0.000000340 3 9 0.000001451 -0.000000226 0.000000475 4 8 -0.000000457 0.000000015 -0.000000222 5 1 -0.000000574 -0.000000035 -0.000000089 6 7 0.000000868 -0.000000394 0.000000390 7 7 -0.000000163 -0.000000307 -0.000000032 8 7 0.000000341 -0.000000622 0.000000291 9 7 -0.000000382 -0.000000126 0.000000149 10 7 -0.000000405 -0.000000347 -0.000000335 11 6 0.000000105 -0.000000306 0.000000249 12 6 0.000000860 -0.000000707 0.000000502 13 6 0.000000065 -0.000000813 0.000000436 14 6 -0.000000134 -0.000000532 0.000000039 15 6 0.000000745 0.000000260 0.000000247 16 6 0.000000225 0.000000925 -0.000000262 17 6 0.000000577 0.000001409 -0.000000250 18 6 0.000001507 0.000001366 0.000000174 19 6 0.000001330 0.000000660 0.000000329 20 6 0.000000995 0.000000243 0.000000367 21 6 0.000000205 -0.000000254 -0.000000130 22 6 -0.000000345 -0.000000175 -0.000000053 23 6 -0.000001099 0.000000269 -0.000000532 24 6 -0.000000743 -0.000000028 -0.000000221 25 6 -0.000000633 -0.000000045 -0.000000241 26 6 -0.000001030 0.000000122 -0.000000610 27 6 -0.000001149 -0.000000027 -0.000000382 28 6 -0.000000564 -0.000000249 -0.000000195 29 6 0.000000025 -0.000000185 0.000000023 30 6 -0.000000139 -0.000000476 -0.000000066 31 6 -0.000000542 0.000000042 0.000000357 32 1 -0.000000027 0.000000031 -0.000000032 33 1 0.000001216 -0.000000946 0.000000764 34 1 -0.000000187 0.000000867 -0.000000377 35 1 0.000001646 0.000001551 0.000000123 36 1 0.000000426 -0.000000597 0.000000395 37 1 -0.000001624 0.000000333 -0.000000714 38 1 -0.000001578 0.000000234 -0.000000642 39 1 -0.000001490 0.000000173 -0.000000564 40 1 0.000000375 -0.000000438 0.000000313 41 1 0.000000283 -0.000000379 0.000000227 42 1 0.000000595 -0.000001017 0.000000546 43 1 -0.000000147 -0.000001232 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000077 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 62 DE= -1.68D-11 DEPred=-3.53D-11 R= 4.76D-01 Trust test= 4.76D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00023 0.00205 0.00279 0.00378 0.00999 Eigenvalues --- 0.01304 0.01522 0.01551 0.01594 0.01823 Eigenvalues --- 0.01894 0.01925 0.01969 0.02082 0.02113 Eigenvalues --- 0.02126 0.02170 0.02183 0.02211 0.02215 Eigenvalues --- 0.02234 0.02241 0.02270 0.02309 0.02424 Eigenvalues --- 0.02461 0.02540 0.02587 0.02629 0.02748 Eigenvalues --- 0.03155 0.03717 0.04719 0.05271 0.05666 Eigenvalues --- 0.05860 0.05909 0.06639 0.06713 0.07512 Eigenvalues --- 0.08383 0.08514 0.09286 0.10413 0.12405 Eigenvalues --- 0.13127 0.15193 0.15761 0.15880 0.15989 Eigenvalues --- 0.16001 0.16007 0.16008 0.16058 0.16124 Eigenvalues --- 0.16658 0.17646 0.19965 0.20861 0.21083 Eigenvalues --- 0.22048 0.22503 0.22924 0.23165 0.24005 Eigenvalues --- 0.24097 0.24362 0.24457 0.24754 0.25014 Eigenvalues --- 0.25441 0.25885 0.26107 0.27352 0.28658 Eigenvalues --- 0.29231 0.30082 0.31160 0.31918 0.32514 Eigenvalues --- 0.33284 0.34232 0.34425 0.34978 0.35123 Eigenvalues --- 0.35303 0.35354 0.35373 0.35450 0.35472 Eigenvalues --- 0.35601 0.35656 0.35794 0.35915 0.35968 Eigenvalues --- 0.36095 0.36266 0.36552 0.41063 0.42493 Eigenvalues --- 0.42762 0.44113 0.45016 0.46083 0.46414 Eigenvalues --- 0.46710 0.47669 0.48450 0.49520 0.50081 Eigenvalues --- 0.51260 0.51424 0.52230 0.52602 0.53719 Eigenvalues --- 0.55234 0.56278 0.58187 0.58751 0.61231 Eigenvalues --- 0.64911 0.67307 1.34933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.08251372D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58991 0.41009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 -0.00000 0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 -0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 -0.00000 0.00000 -0.00000 2.64247 R42 2.04799 0.00000 -0.00000 0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 -0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 0.00000 2.61598 R46 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 0.00000 -0.00000 1.55317 A2 1.87006 0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 -0.00000 0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 -0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 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3.14127 A77 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 0.00000 0.00000 -0.00000 0.00000 3.12702 D3 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D5 -0.81120 -0.00000 -0.00000 -0.00000 -0.00000 -0.81120 D6 1.74057 0.00000 0.00000 -0.00000 -0.00000 1.74057 D7 2.96188 -0.00000 0.00000 -0.00000 -0.00000 2.96187 D8 -0.00839 -0.00000 -0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 -0.00000 0.00000 0.00000 -3.12961 D12 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D15 -3.13702 -0.00000 -0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 -0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 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0.00154 D91 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00058 D92 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000028 0.000004 NO Predicted change in Energy=-2.663612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709370 5.285927 7.306062 2 9 0 -1.132031 7.888736 3.767555 3 9 0 3.824095 9.716027 3.925514 4 8 0 3.137216 5.681918 4.877142 5 1 0 3.382482 5.430046 3.960826 6 7 0 5.340648 7.387226 0.974989 7 7 0 4.515208 5.989814 2.530325 8 7 0 5.004573 7.109619 3.115719 9 7 0 2.011238 7.549458 8.469798 10 7 0 -0.426763 9.364347 15.448250 11 6 0 4.736983 6.207082 1.248169 12 6 0 5.486760 7.928406 2.170732 13 6 0 4.929782 7.268116 4.558633 14 6 0 3.523761 6.994318 5.055539 15 6 0 2.376768 8.047385 4.913043 16 6 0 1.038655 7.524808 4.553926 17 6 0 0.082871 8.355041 4.103178 18 6 0 0.275910 9.786736 4.206058 19 6 0 1.551897 10.216161 4.186390 20 6 0 2.586344 9.399769 4.374138 21 6 0 3.027492 7.622828 6.287174 22 6 0 2.277778 6.933946 7.357452 23 6 0 1.070721 5.488957 8.885076 24 6 0 1.324060 6.746129 9.352992 25 6 0 0.940345 7.292941 10.667589 26 6 0 0.255266 6.518293 11.610213 27 6 0 -0.098522 7.045828 12.839094 28 6 0 0.231072 8.369221 13.147868 29 6 0 0.915520 9.152966 12.215271 30 6 0 1.264293 8.615007 10.988366 31 6 0 -0.133027 8.920125 14.420698 32 1 0 4.453392 5.489544 0.491665 33 1 0 5.923046 8.890433 2.394953 34 1 0 0.834133 6.469421 4.670668 35 1 0 -0.580782 10.405279 4.467147 36 1 0 3.631567 8.428665 6.690244 37 1 0 0.555377 4.676019 9.373841 38 1 0 -0.007115 5.490419 11.388516 39 1 0 -0.629039 6.437837 13.562566 40 1 0 1.170733 10.178728 12.454976 41 1 0 1.794302 9.215651 10.260195 42 1 0 5.267050 8.269186 4.807775 43 1 0 5.591570 6.537632 5.030676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960366 5.284613 0.000000 4 O 2.845208 4.932312 4.201361 0.000000 5 H 3.743085 5.144253 4.308817 0.981443 0.000000 6 N 7.595007 7.067214 4.053251 4.794787 4.071878 7 N 5.583534 6.085061 4.038423 2.738834 1.908597 8 N 5.634110 6.220115 2.973661 2.937339 2.483213 9 N 2.563002 5.666246 5.350794 4.202703 5.167499 10 N 9.353705 11.794638 12.286860 11.747790 12.725958 11 C 6.834694 6.604590 4.507132 4.000562 3.130011 12 C 6.900941 6.808804 3.006544 4.229860 3.724812 13 C 4.674238 6.144637 2.759648 2.414697 2.475886 14 C 3.357897 4.912768 2.962239 1.379723 1.914498 15 C 3.714514 3.694454 2.419574 2.484955 2.961189 16 C 3.610637 2.337243 3.599308 2.811524 3.198956 17 C 4.724767 1.343901 3.985049 4.132025 4.411722 18 C 5.649967 2.403537 3.559961 5.048461 5.356461 19 C 5.836468 3.577122 2.341170 4.852806 5.129212 20 C 5.127276 4.059246 1.353999 3.791950 4.069811 21 C 2.869963 4.870402 3.254765 2.401533 3.216552 22 C 1.744046 5.042398 4.680734 2.908289 3.875455 23 C 1.715336 6.066307 7.074352 4.513444 5.440216 24 C 2.543733 6.207660 6.672929 4.945029 5.919850 25 C 3.989908 7.229121 7.722884 6.399290 7.376658 26 C 4.707320 8.081460 9.056305 7.371527 8.335280 27 C 6.081132 9.169049 10.097961 8.701893 9.672218 28 C 6.768956 9.491006 9.988770 9.169088 10.147506 29 C 6.299566 8.783772 8.803234 8.416190 9.385196 30 C 4.983998 7.642641 7.592675 7.032632 8.001064 31 C 8.198772 10.749476 11.244606 10.595279 11.573607 32 H 7.348954 6.905399 5.481833 4.582765 3.631179 33 H 7.407195 7.256828 2.725769 4.921044 4.569541 34 H 3.018608 2.587639 4.476112 2.442741 2.842227 35 H 6.285858 2.669512 4.491255 6.025093 6.380969 36 H 3.735088 5.614758 3.055831 3.328114 4.062448 37 H 2.445280 6.678274 8.109899 5.281858 6.153195 38 H 4.433347 8.068234 9.393101 7.233359 8.164778 39 H 6.777824 9.914653 11.110793 9.496983 10.454729 40 H 7.123268 9.274593 8.944616 9.028396 9.979600 41 H 4.916996 7.244205 6.670729 6.577838 7.518988 42 H 5.272416 6.494232 2.225725 3.351859 3.511358 43 H 4.670720 6.973361 3.800993 2.603780 2.692842 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202649 6.631719 6.149770 0.000000 10 N 15.705010 14.236691 13.662889 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834768 15.436156 12 C 1.320615 2.198035 1.340119 7.204241 14.605622 13 C 3.609086 2.433097 1.453518 4.888176 12.315459 14 C 4.484010 2.892871 2.443153 3.775324 11.368031 15 C 4.972792 3.805768 3.318905 3.609994 10.981110 16 C 5.597755 4.305531 4.239024 4.034920 11.145297 17 C 6.194066 5.264389 5.171973 4.840964 11.401276 18 C 6.469082 5.932652 5.542206 5.118229 11.272048 19 C 5.715820 5.420865 4.766331 5.066546 11.466045 20 C 4.815676 4.329892 3.560371 4.530875 11.476761 21 C 5.798750 4.358205 3.772315 2.408735 9.944350 22 C 7.093833 5.403576 5.045648 1.298928 8.870311 23 C 9.187229 7.245565 7.168488 2.302758 7.767649 24 C 9.313158 7.569955 7.251335 1.377527 6.860949 25 C 10.645095 8.982920 8.578012 2.458231 5.386504 26 C 11.820497 10.043444 9.749975 3.742853 4.826564 27 C 13.055961 11.343386 10.981333 4.878061 3.505847 28 C 13.238242 11.693914 11.181096 5.072015 2.591290 29 C 12.208339 10.805623 10.183196 4.219053 3.506930 30 C 10.880801 9.433904 8.845024 2.834873 4.828224 31 C 14.597876 13.098618 12.548921 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148283 3.227061 2.129413 7.348755 14.523541 34 H 5.899922 4.285021 4.496697 4.121340 11.230616 35 H 7.507805 7.015464 6.624494 5.558372 11.031405 36 H 6.055551 4.902423 4.049970 2.562281 9.697846 37 H 10.039431 8.014988 8.054926 3.345665 7.735856 38 H 11.859089 9.958331 9.807038 4.102719 5.627155 39 H 13.963724 12.180901 11.888039 5.843205 3.487289 40 H 12.528798 11.279682 10.551753 4.847799 3.489255 41 H 10.106175 8.806830 8.110780 2.455358 5.645455 42 H 3.933639 3.308713 2.067980 4.952650 12.117698 43 H 4.151309 2.776763 2.082977 5.066570 12.358661 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072802 3.612201 1.516172 0.000000 15 C 4.731663 4.148069 2.692721 1.563601 0.000000 16 C 5.132452 5.062425 3.899588 2.590133 1.480742 17 C 5.867331 5.754858 4.988126 3.820770 2.452040 18 C 6.439271 5.894820 5.303422 4.366664 2.817584 19 C 5.903443 4.977936 4.498849 3.876073 2.431466 20 C 4.958849 3.928400 3.173277 2.670066 1.470811 21 C 5.506203 4.804838 2.594684 1.469092 1.578583 22 C 6.625659 6.179691 3.870166 2.618190 2.687876 23 C 8.501737 8.398496 6.064311 4.790498 4.901873 24 C 8.810606 8.385148 6.021592 4.834085 4.744956 25 C 10.213669 9.657655 7.296271 6.185331 5.978905 26 C 11.294007 10.883968 8.493416 7.339851 7.189644 27 C 12.587103 12.074282 9.690165 8.585297 8.363760 28 C 12.906623 12.178427 9.852171 8.844091 8.515864 29 C 11.981618 11.103538 8.848224 7.919877 7.528619 30 C 10.617397 9.800578 7.522725 6.552119 6.202367 31 C 14.303605 13.513963 11.208099 10.236554 9.871994 32 H 1.080547 3.136106 4.464358 4.894640 5.513936 33 H 3.149958 1.079869 2.880972 4.053460 4.430304 34 H 5.197554 5.479530 4.174303 2.767262 2.220008 35 H 7.501020 6.944313 6.341646 5.369184 3.808621 36 H 5.981101 4.911008 2.752454 2.177438 2.208697 37 H 9.265880 9.315650 7.002900 5.730056 5.880671 38 H 11.218142 11.004271 8.612808 7.405092 7.358854 39 H 13.434725 13.015325 10.614173 9.482876 9.297299 40 H 12.413084 11.377949 9.217068 8.392192 7.929559 41 H 9.946230 8.985025 6.792050 5.917246 5.504195 42 H 4.147775 2.668033 1.085340 2.173875 2.900691 43 H 3.891907 3.181905 1.092883 2.117785 3.553609 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448310 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639929 3.738551 4.072437 3.649116 2.647987 22 C 3.121586 4.174616 4.698635 4.621198 3.882738 23 C 4.785873 5.661875 6.402800 6.682488 6.159556 24 C 4.870198 5.629359 6.069171 6.227905 5.781362 25 C 6.118848 6.704834 6.957864 7.136186 6.837804 26 C 7.170631 7.730390 8.093495 8.394559 8.130044 27 C 8.376551 8.835336 9.065434 9.361847 9.187221 28 C 8.673007 9.045915 9.053581 9.244666 9.142629 29 C 7.833407 8.193659 8.059669 8.123933 8.020969 30 C 6.530043 6.990648 6.953385 6.993804 6.790559 31 C 10.033590 10.335238 10.259489 10.452738 10.419136 32 H 5.683722 6.352602 7.050811 6.664126 5.818017 33 H 5.512111 6.108382 5.997800 4.906501 3.912823 34 H 1.081342 2.107606 3.395888 3.845487 3.427114 35 H 3.305635 2.185494 1.088431 2.159377 3.324212 36 H 3.479081 4.392218 4.390441 3.713415 2.720273 37 H 5.619674 6.445025 7.273480 7.654794 7.171866 38 H 7.207218 7.828812 8.374136 8.754072 8.438634 39 H 9.225958 9.677939 9.978893 10.341416 10.175409 40 H 8.335906 8.617529 8.306565 8.277452 8.240794 41 H 5.999288 6.448140 6.267714 6.160430 5.941961 42 H 4.300914 5.232547 5.251334 4.240188 2.941504 43 H 4.683037 5.874436 6.284339 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049410 9.481289 10.915272 33 H 5.014024 6.460822 8.788447 8.611795 9.788555 34 H 2.958760 3.085238 4.333419 4.716010 6.054133 35 H 4.906543 5.345594 6.812914 6.394473 7.102532 36 H 1.084779 2.124170 4.474048 3.904579 4.934756 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228351 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760801 4.149635 6.477904 6.206921 7.349208 43 H 3.054658 4.068436 6.032760 6.077625 7.347052 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782024 11.406998 33 H 11.075730 12.195980 12.177660 11.026463 9.778885 34 H 6.963818 8.241679 8.708377 8.008063 6.685947 35 H 8.175025 9.033714 8.953187 7.990034 7.009685 36 H 6.265383 7.323534 7.298479 6.198988 4.910454 37 H 2.912971 4.248713 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628834 9.735916 9.743113 8.636428 7.371660 43 H 8.471530 9.675061 9.898407 8.962356 7.650810 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464600 4.165145 0.000000 34 H 10.099724 5.614558 6.077599 0.000000 35 H 10.073696 8.081572 6.992033 4.187408 0.000000 36 H 8.612410 6.909140 4.890157 3.967740 5.156844 37 H 6.630016 9.733930 9.761046 5.041213 7.628298 38 H 4.579614 11.774442 11.296508 6.840732 8.508249 39 H 2.672858 14.056273 13.178036 9.011532 9.923184 40 H 2.673562 13.262169 11.200368 8.629467 8.180743 41 H 4.594748 10.787902 8.889001 6.301311 6.373041 42 H 11.045037 5.197812 2.576429 4.786304 6.235067 43 H 11.252546 4.795473 3.548603 4.771526 7.305764 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629258 2.244674 0.000000 39 H 8.327362 4.695984 2.451711 0.000000 40 H 6.507731 6.336550 4.950243 4.296534 0.000000 41 H 4.091386 4.788405 4.289005 4.949190 2.476574 42 H 2.498786 7.480620 8.879444 10.712800 8.882897 43 H 3.189324 6.905934 8.536045 10.559313 9.376653 41 42 43 41 H 0.000000 42 H 6.533350 0.000000 43 H 6.995635 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194849 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8969465918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000027 -0.000015 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1955. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1955. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3313 1215. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001020 0.000000284 -0.000000517 2 9 0.000000399 0.000001905 -0.000000484 3 9 0.000001239 -0.000000299 0.000000658 4 8 -0.000000731 -0.000000159 0.000000045 5 1 -0.000000470 -0.000000170 -0.000000383 6 7 0.000000645 -0.000000587 0.000000475 7 7 -0.000000037 -0.000000389 0.000000194 8 7 0.000000390 -0.000000656 0.000000348 9 7 -0.000000174 -0.000000277 -0.000000104 10 7 -0.000000333 -0.000000340 -0.000000259 11 6 0.000000267 -0.000000033 -0.000000070 12 6 0.000000757 -0.000000674 0.000000582 13 6 0.000000159 -0.000000876 0.000000315 14 6 0.000000303 0.000000178 0.000000055 15 6 0.000000039 0.000000035 -0.000000028 16 6 0.000000415 0.000000782 -0.000000136 17 6 0.000001019 0.000001503 -0.000000058 18 6 0.000001170 0.000001084 -0.000000040 19 6 0.000001704 0.000000678 0.000000387 20 6 0.000001402 0.000000347 0.000000360 21 6 -0.000000023 -0.000000372 0.000000401 22 6 -0.000000400 -0.000000109 -0.000000106 23 6 -0.000001316 0.000000109 -0.000000386 24 6 -0.000000660 0.000000043 -0.000000313 25 6 -0.000000691 -0.000000085 -0.000000205 26 6 -0.000001189 0.000000092 -0.000000319 27 6 -0.000001012 -0.000000041 -0.000000544 28 6 -0.000000496 -0.000000138 -0.000000180 29 6 -0.000000074 -0.000000402 0.000000013 30 6 -0.000000105 -0.000000136 0.000000085 31 6 -0.000000555 -0.000000054 0.000000128 32 1 -0.000000010 0.000000027 -0.000000011 33 1 0.000001207 -0.000000944 0.000000667 34 1 -0.000000168 0.000001046 -0.000000369 35 1 0.000001554 0.000001690 0.000000083 36 1 0.000000423 -0.000000627 0.000000259 37 1 -0.000001621 0.000000276 -0.000000697 38 1 -0.000001553 0.000000244 -0.000000644 39 1 -0.000001440 0.000000148 -0.000000552 40 1 0.000000371 -0.000000441 0.000000289 41 1 0.000000228 -0.000000385 0.000000220 42 1 0.000000625 -0.000001062 0.000000536 43 1 -0.000000232 -0.000001213 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000654 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 0.000000059 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 63 DE= 1.91D-11 DEPred=-2.66D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00021 0.00239 0.00379 0.00451 0.00994 Eigenvalues --- 0.01212 0.01511 0.01543 0.01578 0.01825 Eigenvalues --- 0.01894 0.01957 0.01973 0.02082 0.02115 Eigenvalues --- 0.02131 0.02170 0.02183 0.02211 0.02217 Eigenvalues --- 0.02233 0.02237 0.02257 0.02315 0.02422 Eigenvalues --- 0.02470 0.02538 0.02596 0.02625 0.02893 Eigenvalues --- 0.02999 0.03636 0.04523 0.05271 0.05701 Eigenvalues --- 0.05828 0.05902 0.06667 0.06723 0.07510 Eigenvalues --- 0.08325 0.08475 0.09214 0.10176 0.12372 Eigenvalues --- 0.13169 0.14829 0.15745 0.15873 0.15990 Eigenvalues --- 0.16001 0.16002 0.16005 0.16033 0.16105 Eigenvalues --- 0.16566 0.17677 0.19986 0.20526 0.21076 Eigenvalues --- 0.22045 0.22432 0.22932 0.23072 0.24002 Eigenvalues --- 0.24052 0.24329 0.24502 0.24771 0.25004 Eigenvalues --- 0.25482 0.25838 0.26091 0.27183 0.28477 Eigenvalues --- 0.29372 0.30101 0.30865 0.31849 0.32640 Eigenvalues --- 0.33311 0.34213 0.34438 0.34965 0.35150 Eigenvalues --- 0.35256 0.35356 0.35390 0.35456 0.35474 Eigenvalues --- 0.35564 0.35669 0.35731 0.35820 0.35957 Eigenvalues --- 0.36023 0.36263 0.36661 0.40793 0.42350 Eigenvalues --- 0.42764 0.43615 0.44620 0.46091 0.46552 Eigenvalues --- 0.46925 0.48221 0.48576 0.49673 0.50057 Eigenvalues --- 0.51217 0.51704 0.52226 0.52767 0.53571 Eigenvalues --- 0.55254 0.56228 0.57728 0.58843 0.60938 Eigenvalues --- 0.64909 0.67205 1.32154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.90082031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74392 0.25608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 -0.00000 2.74675 R13 2.45462 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0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 -0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 -0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 -0.00000 0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 -0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 -0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 -0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 -0.00000 -0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D5 -0.81120 0.00000 0.00000 0.00000 0.00000 -0.81120 D6 1.74057 0.00000 0.00000 0.00000 0.00000 1.74057 D7 2.96187 0.00000 0.00000 0.00000 0.00000 2.96188 D8 -0.00839 0.00000 -0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 0.00000 -0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 -0.00000 -0.00000 -0.00000 -0.00000 3.12700 D14 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13020 0.00000 0.00000 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0.00000 0.00000 -0.92812 D37 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 -0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 -0.00000 -0.00000 -0.00000 -0.04135 D40 -2.56471 -0.00000 -0.00000 -0.00000 -0.00000 -2.56471 D41 2.45217 -0.00000 -0.00000 -0.00000 -0.00000 2.45217 D42 -0.07119 -0.00000 -0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86460 0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29111 0.00000 0.00000 0.00000 0.00000 0.29111 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88519 -0.00000 0.00000 0.00000 0.00000 2.88519 D51 2.30469 0.00000 0.00000 0.00000 0.00000 2.30469 D52 -0.82279 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05475 0.00000 -0.00000 -0.00000 -0.00000 0.05475 D54 3.05490 -0.00000 -0.00000 -0.00000 -0.00000 3.05490 D55 -2.49649 -0.00000 -0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 -0.00000 -0.00000 -0.00000 0.50365 D57 1.21947 -0.00000 -0.00000 -0.00000 -0.00000 1.21947 D58 -2.06357 -0.00000 -0.00000 -0.00000 -0.00000 -2.06357 D59 -0.20725 -0.00000 -0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 -0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 -0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 -0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 -0.00000 -0.00000 -2.84122 D68 0.48608 0.00000 -0.00000 0.00000 -0.00000 0.48608 D69 0.49192 -0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 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-0.00000 -0.00000 0.00154 D91 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D100 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000016 0.000004 NO Predicted change in Energy=-1.000782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709345 5.285937 7.306055 2 9 0 -1.132028 7.888725 3.767518 3 9 0 3.824093 9.716032 3.925520 4 8 0 3.137215 5.681922 4.877146 5 1 0 3.382487 5.430046 3.960833 6 7 0 5.340653 7.387226 0.974999 7 7 0 4.515223 5.989810 2.530336 8 7 0 5.004578 7.109620 3.115729 9 7 0 2.011229 7.549462 8.469798 10 7 0 -0.426728 9.364335 15.448270 11 6 0 4.736999 6.207077 1.248180 12 6 0 5.486759 7.928409 2.170740 13 6 0 4.929780 7.268121 4.558642 14 6 0 3.523757 6.994323 5.055542 15 6 0 2.376761 8.047386 4.913036 16 6 0 1.038653 7.524805 4.553909 17 6 0 0.082870 8.355034 4.103151 18 6 0 0.275904 9.786730 4.206028 19 6 0 1.551890 10.216158 4.186372 20 6 0 2.586337 9.399770 4.374132 21 6 0 3.027478 7.622835 6.287172 22 6 0 2.277762 6.933953 7.357449 23 6 0 1.070701 5.488965 8.885071 24 6 0 1.324049 6.746134 9.352990 25 6 0 0.940342 7.292943 10.667592 26 6 0 0.255262 6.518295 11.610215 27 6 0 -0.098516 7.045827 12.839101 28 6 0 0.231088 8.369216 13.147879 29 6 0 0.915537 9.152961 12.215283 30 6 0 1.264301 8.615005 10.988374 31 6 0 -0.133000 8.920116 14.420714 32 1 0 4.453414 5.489535 0.491677 33 1 0 5.923037 8.890441 2.394960 34 1 0 0.834133 6.469417 4.670652 35 1 0 -0.580791 10.405271 4.467108 36 1 0 3.631549 8.428675 6.690243 37 1 0 0.555354 4.676028 9.373834 38 1 0 -0.007128 5.490424 11.388514 39 1 0 -0.629034 6.437835 13.562572 40 1 0 1.170759 10.178719 12.454992 41 1 0 1.794311 9.215648 10.260203 42 1 0 5.267047 8.269192 4.807783 43 1 0 5.591565 6.537638 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231553 0.000000 3 F 5.960362 5.284614 0.000000 4 O 2.845209 4.932310 4.201361 0.000000 5 H 3.743085 5.144251 4.308821 0.981443 0.000000 6 N 7.595004 7.067196 4.053254 4.794785 4.071876 7 N 5.583536 6.085059 4.038431 2.738836 1.908598 8 N 5.634111 6.220109 2.973666 2.937338 2.483213 9 N 2.563002 5.666269 5.350791 4.202701 5.167499 10 N 9.353705 11.794696 12.286860 11.747787 12.725956 11 C 6.834693 6.604580 4.507140 4.000562 3.130010 12 C 6.900940 6.808789 3.006544 4.229858 3.724810 13 C 4.674241 6.144635 2.759647 2.414697 2.475886 14 C 3.357899 4.912768 2.962237 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961190 16 C 3.610632 2.337243 3.599309 2.811523 3.198955 17 C 4.724761 1.343901 3.985049 4.132023 4.411721 18 C 5.649960 2.403536 3.559962 5.048460 5.356461 19 C 5.836462 3.577122 2.341170 4.852806 5.129213 20 C 5.127271 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870405 3.254761 2.401532 3.216552 22 C 1.744046 5.042406 4.680730 2.908288 3.875455 23 C 1.715336 6.066318 7.074348 4.513444 5.440216 24 C 2.543732 6.207683 6.672926 4.945028 5.919850 25 C 3.989908 7.229156 7.722882 6.399289 7.376657 26 C 4.707320 8.081495 9.056302 7.371525 8.335279 27 C 6.081132 9.169092 10.097959 8.701891 9.672216 28 C 6.768956 9.491056 9.988768 9.169086 10.147505 29 C 6.299565 8.783823 8.803233 8.416187 9.385195 30 C 4.983998 7.642685 7.592673 7.032630 8.001063 31 C 8.198772 10.749531 11.244605 10.595276 11.573606 32 H 7.348953 6.905389 5.481842 4.582765 3.631180 33 H 7.407193 7.256810 2.725763 4.921042 4.569539 34 H 3.018604 2.587638 4.476113 2.442739 2.842226 35 H 6.285851 2.669512 4.491255 6.025092 6.380969 36 H 3.735089 5.614760 3.055823 3.328113 4.062448 37 H 2.445280 6.678283 8.109896 5.281858 6.153195 38 H 4.433347 8.068261 9.393098 7.233358 8.164777 39 H 6.777824 9.914695 11.110791 9.496981 10.454728 40 H 7.123268 9.274649 8.944615 9.028393 9.979598 41 H 4.916996 7.244250 6.670728 6.577835 7.518987 42 H 5.272420 6.494233 2.225724 3.351859 3.511358 43 H 4.670726 6.973359 3.800992 2.603779 2.692838 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202646 6.631720 6.149768 0.000000 10 N 15.705006 14.236689 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834768 15.436156 12 C 1.320615 2.198035 1.340119 7.204238 14.605615 13 C 3.609086 2.433097 1.453518 4.888173 12.315449 14 C 4.484007 2.892873 2.443153 3.775323 11.368029 15 C 4.972786 3.805771 3.318906 3.610000 10.981123 16 C 5.597744 4.305531 4.239021 4.034935 11.145326 17 C 6.194052 5.264388 5.171969 4.840984 11.401320 18 C 6.469070 5.932653 5.542204 5.118247 11.272094 19 C 5.715812 5.420869 4.766331 5.066557 11.466075 20 C 4.815672 4.329897 3.560372 4.530880 11.476775 21 C 5.798748 4.358207 3.772315 2.408735 9.944349 22 C 7.093830 5.403578 5.045648 1.298928 8.870311 23 C 9.187227 7.245567 7.168488 2.302758 7.767649 24 C 9.313155 7.569956 7.251334 1.377527 6.860949 25 C 10.645092 8.982920 8.578010 2.458231 5.386504 26 C 11.820494 10.043444 9.749972 3.742852 4.826564 27 C 13.055958 11.343385 10.981329 4.878061 3.505848 28 C 13.238239 11.693913 11.181092 5.072015 2.591290 29 C 12.208336 10.805621 10.183191 4.219053 3.506930 30 C 10.880798 9.433904 8.845020 2.834873 4.828224 31 C 14.597873 13.098616 12.548915 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594067 16.202763 33 H 2.148282 3.227062 2.129413 7.348750 14.523533 34 H 5.899911 4.285021 4.496694 4.121355 11.230644 35 H 7.507792 7.015465 6.624492 5.558394 11.031464 36 H 6.055549 4.902425 4.049971 2.562278 9.697840 37 H 10.039428 8.014989 8.054926 3.345665 7.735857 38 H 11.859086 9.958331 9.807036 4.102719 5.627155 39 H 13.963721 12.180900 11.888036 5.843205 3.487289 40 H 12.528795 11.279680 10.551747 4.847799 3.489255 41 H 10.106171 8.806829 8.110776 2.455358 5.645454 42 H 3.933639 3.308713 2.067980 4.952647 12.117688 43 H 4.151311 2.776760 2.082977 5.066563 12.358642 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612198 1.516171 0.000000 15 C 4.731662 4.148063 2.692722 1.563601 0.000000 16 C 5.132447 5.062414 3.899587 2.590133 1.480742 17 C 5.867324 5.754845 4.988125 3.820770 2.452039 18 C 6.439266 5.894808 5.303422 4.366664 2.817584 19 C 5.903442 4.977928 4.498850 3.876072 2.431466 20 C 4.958851 3.928394 3.173278 2.670066 1.470811 21 C 5.506203 4.804836 2.594685 1.469092 1.578584 22 C 6.625659 6.179688 3.870166 2.618191 2.687878 23 C 8.501737 8.398494 6.064312 4.790499 4.901875 24 C 8.810605 8.385145 6.021590 4.834085 4.744961 25 C 10.213668 9.657650 7.296266 6.185330 5.978913 26 C 11.294007 10.883964 8.493411 7.339850 7.189652 27 C 12.587102 12.074277 9.690158 8.585296 8.363768 28 C 12.906623 12.178422 9.852162 8.844089 8.515875 29 C 11.981617 11.103532 8.848215 7.919875 7.528631 30 C 10.617397 9.800573 7.522717 6.552118 6.202378 31 C 14.303605 13.513957 11.208090 10.236552 9.872006 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053456 4.430296 34 H 5.197547 5.479521 4.174302 2.767263 2.220008 35 H 7.501015 6.944301 6.341647 5.369184 3.808621 36 H 5.981101 4.911006 2.752456 2.177437 2.208696 37 H 9.265879 9.315648 7.002901 5.730057 5.880672 38 H 11.218142 11.004268 8.612805 7.405092 7.358859 39 H 13.434724 13.015320 10.614167 9.482875 9.297308 40 H 12.413083 11.377943 9.217058 8.392189 7.929573 41 H 9.946229 8.985019 6.792042 5.917244 5.504206 42 H 4.147776 2.668033 1.085340 2.173876 2.900694 43 H 3.891906 3.181908 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639931 3.738553 4.072439 3.649116 2.647986 22 C 3.121591 4.174623 4.698641 4.621200 3.882738 23 C 4.785879 5.661883 6.402806 6.682490 6.159556 24 C 4.870211 5.629378 6.069188 6.227915 5.781366 25 C 6.118867 6.704862 6.957891 7.136202 6.837811 26 C 7.170650 7.730417 8.093521 8.394574 8.130050 27 C 8.376572 8.835369 9.065466 9.361867 9.187230 28 C 8.673033 9.045954 9.053621 9.244691 9.142641 29 C 7.833434 8.193699 8.059711 8.123961 8.020981 30 C 6.530068 6.990684 6.953422 6.993827 6.790569 31 C 10.033618 10.335280 10.259533 10.452766 10.419150 32 H 5.683718 6.352596 7.050807 6.664127 5.818021 33 H 5.512099 6.108366 5.997785 4.906487 3.912813 34 H 1.081342 2.107606 3.395888 3.845487 3.427114 35 H 3.305635 2.185494 1.088432 2.159376 3.324212 36 H 3.479082 4.392219 4.390442 3.713414 2.720269 37 H 5.619678 6.445031 7.273485 7.654795 7.171866 38 H 7.207231 7.828832 8.374154 8.754082 8.438638 39 H 9.225979 9.677970 9.978923 10.341435 10.175417 40 H 8.335935 8.617574 8.306613 8.277483 8.240809 41 H 5.999314 6.448177 6.267753 6.160455 5.941973 42 H 4.300916 5.232548 5.251336 4.240191 2.941507 43 H 4.683036 5.874434 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049410 9.481289 10.915273 33 H 5.014021 6.460818 8.788444 8.611791 9.788549 34 H 2.958762 3.085245 4.333426 4.716024 6.054152 35 H 4.906546 5.345601 6.812921 6.394494 7.102565 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349204 43 H 3.054659 4.068435 6.032760 6.077619 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649177 12.782026 11.407000 33 H 11.075725 12.195974 12.177653 11.026456 9.778878 34 H 6.963837 8.241701 8.708403 8.008089 6.685970 35 H 8.175057 9.033754 8.953237 7.990087 7.009731 36 H 6.265380 7.323531 7.298474 6.198982 4.910449 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628830 9.735910 9.743104 8.636419 7.371652 43 H 8.471521 9.675048 9.898391 8.962340 7.650795 31 32 33 34 35 31 C 0.000000 32 H 15.060616 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099751 5.614552 6.077588 0.000000 35 H 10.073751 8.081568 6.992017 4.187408 0.000000 36 H 8.612405 6.909140 4.890154 3.967741 5.156847 37 H 6.630016 9.733929 9.761044 5.041219 7.628304 38 H 4.579614 11.774442 11.296504 6.840747 8.508271 39 H 2.672859 14.056274 13.178030 9.011553 9.923222 40 H 2.673562 13.262171 11.200360 8.629495 8.180803 41 H 4.594748 10.787903 8.888993 6.301334 6.373089 42 H 11.045028 5.197813 2.576430 4.786305 6.235071 43 H 11.252529 4.795471 3.548609 4.771524 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629256 2.244674 0.000000 39 H 8.327359 4.695984 2.451711 0.000000 40 H 6.507724 6.336551 4.950243 4.296534 0.000000 41 H 4.091380 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879442 10.712794 8.882886 43 H 3.189326 6.905933 8.536038 10.559301 9.376634 41 42 43 41 H 0.000000 42 H 6.533342 0.000000 43 H 6.995619 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964937307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000014 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2751 125. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2470 2412. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001048 0.000000092 -0.000000424 2 9 0.000000588 0.000001966 -0.000000385 3 9 0.000001328 -0.000000261 0.000000572 4 8 -0.000000546 -0.000000138 -0.000000249 5 1 -0.000000562 -0.000000045 -0.000000121 6 7 0.000000766 -0.000000423 0.000000331 7 7 -0.000000123 -0.000000271 0.000000081 8 7 0.000000337 -0.000000671 0.000000295 9 7 -0.000000295 -0.000000135 -0.000000015 10 7 -0.000000462 -0.000000227 -0.000000090 11 6 0.000000145 -0.000000227 0.000000187 12 6 0.000000834 -0.000000755 0.000000602 13 6 0.000000179 -0.000000842 0.000000327 14 6 0.000000002 -0.000000301 0.000000084 15 6 0.000000546 0.000000240 0.000000065 16 6 0.000000268 0.000000895 -0.000000177 17 6 0.000000694 0.000001365 -0.000000173 18 6 0.000001380 0.000001270 0.000000128 19 6 0.000001560 0.000000743 0.000000340 20 6 0.000001151 0.000000233 0.000000307 21 6 0.000000109 -0.000000289 0.000000153 22 6 -0.000000334 -0.000000178 -0.000000074 23 6 -0.000001155 0.000000184 -0.000000513 24 6 -0.000000721 -0.000000037 -0.000000264 25 6 -0.000000637 -0.000000047 -0.000000219 26 6 -0.000001105 0.000000078 -0.000000428 27 6 -0.000001044 0.000000200 -0.000000322 28 6 -0.000000585 -0.000000144 -0.000000063 29 6 -0.000000158 -0.000000338 0.000000198 30 6 -0.000000139 -0.000000289 0.000000037 31 6 -0.000000374 -0.000000288 -0.000000312 32 1 -0.000000047 0.000000037 -0.000000030 33 1 0.000001229 -0.000000931 0.000000743 34 1 -0.000000184 0.000000919 -0.000000366 35 1 0.000001591 0.000001608 0.000000074 36 1 0.000000401 -0.000000587 0.000000349 37 1 -0.000001628 0.000000312 -0.000000704 38 1 -0.000001530 0.000000211 -0.000000645 39 1 -0.000001419 0.000000162 -0.000000599 40 1 0.000000332 -0.000000475 0.000000250 41 1 0.000000245 -0.000000370 0.000000186 42 1 0.000000595 -0.000001026 0.000000551 43 1 -0.000000187 -0.000001220 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000645 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 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 64 DE= -2.41D-11 DEPred=-1.00D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00083 0.00112 0.00238 0.00441 0.00984 Eigenvalues --- 0.01255 0.01495 0.01542 0.01567 0.01823 Eigenvalues --- 0.01892 0.01955 0.01970 0.02070 0.02116 Eigenvalues --- 0.02129 0.02170 0.02182 0.02210 0.02215 Eigenvalues --- 0.02233 0.02239 0.02261 0.02317 0.02417 Eigenvalues --- 0.02469 0.02536 0.02595 0.02628 0.02793 Eigenvalues --- 0.03094 0.03613 0.04965 0.05292 0.05707 Eigenvalues --- 0.05817 0.05928 0.06661 0.06795 0.07483 Eigenvalues --- 0.08219 0.08376 0.09230 0.10183 0.12254 Eigenvalues --- 0.13170 0.14903 0.15750 0.15870 0.15979 Eigenvalues --- 0.16000 0.16002 0.16012 0.16034 0.16089 Eigenvalues --- 0.16559 0.17684 0.20014 0.20667 0.21068 Eigenvalues --- 0.22043 0.22522 0.22922 0.23076 0.23941 Eigenvalues --- 0.24050 0.24316 0.24415 0.24730 0.25003 Eigenvalues --- 0.25442 0.25816 0.26086 0.27324 0.28478 Eigenvalues --- 0.29221 0.30065 0.30749 0.31787 0.32600 Eigenvalues --- 0.33302 0.34252 0.34392 0.34923 0.35149 Eigenvalues --- 0.35256 0.35359 0.35389 0.35456 0.35474 Eigenvalues --- 0.35570 0.35651 0.35727 0.35815 0.35952 Eigenvalues --- 0.36032 0.36265 0.36709 0.40706 0.42318 Eigenvalues --- 0.42764 0.43937 0.44568 0.46103 0.46525 Eigenvalues --- 0.46889 0.48105 0.48476 0.49332 0.49981 Eigenvalues --- 0.51160 0.51501 0.52240 0.52744 0.53433 Eigenvalues --- 0.55221 0.56240 0.57337 0.58702 0.60949 Eigenvalues --- 0.64890 0.67349 1.31168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.68780767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37657 0.62343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 -0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 0.00000 0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 0.00000 0.00000 2.57974 R35 2.03997 -0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 0.00000 -0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 -0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 -0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 -0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 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3.14195 -0.00000 -0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 -0.00000 0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00878 D4 3.13853 -0.00000 -0.00000 -0.00000 -0.00001 3.13853 D5 -0.81120 0.00000 -0.00000 0.00000 0.00000 -0.81120 D6 1.74057 0.00000 -0.00000 0.00000 0.00000 1.74057 D7 2.96188 -0.00000 -0.00000 0.00000 0.00000 2.96188 D8 -0.00839 -0.00000 0.00000 -0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D10 0.00811 0.00000 -0.00000 0.00000 0.00000 0.00811 D11 -3.12961 0.00000 0.00000 -0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 0.00000 0.00000 0.00028 D13 3.12700 -0.00000 0.00000 -0.00000 -0.00000 3.12700 D14 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 0.00000 -0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 0.00000 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0.00000 -0.92812 D37 2.84913 0.00000 -0.00000 0.00000 0.00000 2.84913 D38 1.54097 0.00000 -0.00000 0.00000 0.00000 1.54097 D39 -0.04135 0.00000 0.00000 -0.00000 -0.00000 -0.04135 D40 -2.56471 0.00000 0.00000 -0.00000 -0.00000 -2.56471 D41 2.45217 -0.00000 0.00000 -0.00001 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00001 -0.00000 -0.07120 D43 0.09875 0.00000 -0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 -0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 -0.00000 0.00001 0.00000 -2.86459 D48 0.29111 -0.00000 -0.00000 0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 -0.00000 0.00000 0.00000 -0.27051 D50 2.88519 0.00000 -0.00000 0.00000 0.00000 2.88520 D51 2.30469 -0.00000 -0.00000 0.00001 0.00000 2.30470 D52 -0.82278 -0.00000 -0.00000 0.00000 0.00000 -0.82278 D53 0.05475 -0.00000 0.00000 -0.00001 -0.00001 0.05474 D54 3.05490 0.00000 0.00000 -0.00001 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00001 -0.00000 -2.49650 D56 0.50365 0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21947 0.00000 0.00000 -0.00001 -0.00001 1.21946 D58 -2.06357 0.00000 0.00000 -0.00001 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 -0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 -0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48608 -0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 0.00000 0.00000 2.67858 D73 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0.00000 0.00000 0.00059 D92 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D99 3.14016 0.00000 0.00000 -0.00001 -0.00001 3.14015 D100 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.887211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709322 5.285941 7.306047 2 9 0 -1.132018 7.888759 3.767498 3 9 0 3.824117 9.716029 3.925538 4 8 0 3.137200 5.681921 4.877143 5 1 0 3.382474 5.430045 3.960830 6 7 0 5.340651 7.387220 0.975003 7 7 0 4.515218 5.989802 2.530337 8 7 0 5.004577 7.109609 3.115733 9 7 0 2.011226 7.549459 8.469799 10 7 0 -0.426724 9.364331 15.448274 11 6 0 4.736992 6.207073 1.248181 12 6 0 5.486760 7.928399 2.170746 13 6 0 4.929779 7.268105 4.558647 14 6 0 3.523753 6.994318 5.055543 15 6 0 2.376765 8.047390 4.913036 16 6 0 1.038655 7.524821 4.553903 17 6 0 0.082882 8.355058 4.103139 18 6 0 0.275926 9.786752 4.206019 19 6 0 1.551916 10.216172 4.186372 20 6 0 2.586355 9.399775 4.374137 21 6 0 3.027476 7.622831 6.287173 22 6 0 2.277753 6.933952 7.357447 23 6 0 1.070681 5.488968 8.885065 24 6 0 1.324041 6.746133 9.352989 25 6 0 0.940339 7.292940 10.667593 26 6 0 0.255322 6.518270 11.610244 27 6 0 -0.098454 7.045802 12.839130 28 6 0 0.231089 8.369212 13.147881 29 6 0 0.915476 9.152979 12.215258 30 6 0 1.264239 8.615023 10.988349 31 6 0 -0.132998 8.920112 14.420717 32 1 0 4.453404 5.489535 0.491676 33 1 0 5.923042 8.890429 2.394968 34 1 0 0.834126 6.469435 4.670644 35 1 0 -0.580766 10.405300 4.467092 36 1 0 3.631551 8.428666 6.690247 37 1 0 0.555324 4.676035 9.373824 38 1 0 -0.007015 5.490381 11.388566 39 1 0 -0.628923 6.437793 13.562623 40 1 0 1.170651 10.178754 12.454947 41 1 0 1.794202 9.215683 10.260158 42 1 0 5.267055 8.269172 4.807791 43 1 0 5.591557 6.537615 5.030692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144248 4.308823 0.981443 0.000000 6 N 7.595002 7.067178 4.053255 4.794782 4.071874 7 N 5.583537 6.085053 4.038436 2.738836 1.908598 8 N 5.634111 6.220102 2.973667 2.937338 2.483212 9 N 2.563002 5.666280 5.350786 4.202701 5.167498 10 N 9.353705 11.794713 12.286854 11.747787 12.725956 11 C 6.834692 6.604567 4.507144 4.000560 3.130009 12 C 6.900938 6.808774 3.006541 4.229856 3.724808 13 C 4.674242 6.144633 2.759646 2.414697 2.475885 14 C 3.357899 4.912767 2.962235 1.379723 1.914500 15 C 3.714511 3.694453 2.419573 2.484954 2.961190 16 C 3.610634 2.337243 3.599310 2.811522 3.198954 17 C 4.724766 1.343901 3.985050 4.132022 4.411719 18 C 5.649965 2.403536 3.559962 5.048459 5.356459 19 C 5.836466 3.577123 2.341170 4.852806 5.129213 20 C 5.127272 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042412 4.680726 2.908288 3.875455 23 C 1.715336 6.066331 7.074346 4.513444 5.440216 24 C 2.543732 6.207699 6.672922 4.945027 5.919850 25 C 3.989908 7.229175 7.722878 6.399288 7.376657 26 C 4.707320 8.081560 9.056305 7.371523 8.335277 27 C 6.081132 9.169151 10.097961 8.701889 9.672215 28 C 6.768956 9.491074 9.988763 9.169086 10.147505 29 C 6.299566 8.783799 8.803220 8.416189 9.385196 30 C 4.983998 7.642656 7.592660 7.032632 8.001064 31 C 8.198772 10.749549 11.244600 10.595276 11.573606 32 H 7.348952 6.905377 5.481848 4.582764 3.631178 33 H 7.407190 7.256793 2.725756 4.921039 4.569537 34 H 3.018606 2.587638 4.476114 2.442739 2.842226 35 H 6.285858 2.669511 4.491255 6.025092 6.380967 36 H 3.735090 5.614762 3.055815 3.328113 4.062449 37 H 2.445280 6.678294 8.109893 5.281858 6.153195 38 H 4.433347 8.068365 9.393107 7.233353 8.164774 39 H 6.777823 9.914781 11.110797 9.496978 10.454726 40 H 7.123268 9.274595 8.944597 9.028396 9.979600 41 H 4.916996 7.244179 6.670706 6.577840 7.518990 42 H 5.272421 6.494232 2.225721 3.351859 3.511358 43 H 4.670726 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631720 6.149768 0.000000 10 N 15.705004 14.236689 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605613 13 C 3.609086 2.433097 1.453518 4.888172 12.315448 14 C 4.484004 2.892874 2.443153 3.775323 11.368029 15 C 4.972781 3.805772 3.318905 3.610002 10.981125 16 C 5.597734 4.305530 4.239017 4.034940 11.145333 17 C 6.194036 5.264385 5.171963 4.840993 11.401333 18 C 6.469053 5.932650 5.542198 5.118258 11.272109 19 C 5.715800 5.420868 4.766327 5.066564 11.466084 20 C 4.815665 4.329899 3.560371 4.530881 11.476777 21 C 5.798745 4.358208 3.772315 2.408734 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767649 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982920 8.578008 2.458231 5.386504 26 C 11.820490 10.043440 9.749965 3.742852 4.826564 27 C 13.055954 11.343382 10.981323 4.878061 3.505848 28 C 13.238236 11.693913 11.181091 5.072015 2.591290 29 C 12.208334 10.805625 10.183195 4.219053 3.506930 30 C 10.880796 9.433907 8.845026 2.834874 4.828224 31 C 14.597870 13.098616 12.548914 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523529 34 H 5.899903 4.285020 4.496691 4.121358 11.230649 35 H 7.507774 7.015461 6.624486 5.558409 11.031486 36 H 6.055547 4.902425 4.049971 2.562277 9.697839 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859082 9.958324 9.807024 4.102718 5.627155 39 H 13.963717 12.180895 11.888026 5.843205 3.487289 40 H 12.528793 11.279686 10.551756 4.847800 3.489255 41 H 10.106170 8.806836 8.110787 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117688 43 H 4.151313 2.776757 2.082976 5.066563 12.358642 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731659 4.148057 2.692723 1.563601 0.000000 16 C 5.132441 5.062405 3.899586 2.590132 1.480741 17 C 5.867314 5.754831 4.988123 3.820770 2.452039 18 C 6.439256 5.894794 5.303421 4.366664 2.817584 19 C 5.903436 4.977916 4.498849 3.876073 2.431467 20 C 4.958849 3.928387 3.173278 2.670065 1.470810 21 C 5.506202 4.804833 2.594686 1.469092 1.578584 22 C 6.625657 6.179686 3.870166 2.618190 2.687879 23 C 8.501736 8.398491 6.064311 4.790499 4.901877 24 C 8.810604 8.385141 6.021588 4.834085 4.744964 25 C 10.213667 9.657647 7.296264 6.185330 5.978916 26 C 11.294005 10.883957 8.493399 7.339848 7.189668 27 C 12.587101 12.074270 9.690148 8.585293 8.363782 28 C 12.906621 12.178419 9.852161 8.844089 8.515878 29 C 11.981616 11.103533 8.848225 7.919877 7.528621 30 C 10.617396 9.800574 7.522728 6.552120 6.202366 31 C 14.303604 13.513954 11.208089 10.236552 9.872008 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053453 4.430288 34 H 5.197543 5.479513 4.174302 2.767263 2.220008 35 H 7.501004 6.944287 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752457 2.177437 2.208696 37 H 9.265878 9.315646 7.002901 5.730057 5.880673 38 H 11.218139 11.004258 8.612783 7.405088 7.358885 39 H 13.434722 13.015312 10.614150 9.482871 9.297329 40 H 12.413083 11.377946 9.217075 8.392192 7.929554 41 H 9.946229 8.985024 6.792064 5.917248 5.504180 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738555 4.072442 3.649118 2.647985 22 C 3.121594 4.174628 4.698647 4.621204 3.882738 23 C 4.785885 5.661894 6.402817 6.682497 6.159558 24 C 4.870219 5.629391 6.069202 6.227924 5.781368 25 C 6.118876 6.704877 6.957908 7.136213 6.837814 26 C 7.170684 7.730469 8.093575 8.394612 8.130069 27 C 8.376602 8.835416 9.065516 9.361901 9.187246 28 C 8.673040 9.045967 9.053637 9.244701 9.142643 29 C 7.833418 8.193679 8.059691 8.123943 8.020968 30 C 6.530048 6.990658 6.953396 6.993806 6.790554 31 C 10.033625 10.335294 10.259549 10.452776 10.419152 32 H 5.683712 6.352587 7.050797 6.664121 5.818019 33 H 5.512088 6.108350 5.997767 4.906472 3.912802 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392220 4.390445 3.713415 2.720267 37 H 5.619682 6.445039 7.273493 7.654801 7.171867 38 H 7.207287 7.828914 8.374237 8.754140 8.438669 39 H 9.226022 9.678037 9.978994 10.341484 10.175442 40 H 8.335903 8.617529 8.306564 8.277445 8.240783 41 H 5.999268 6.448114 6.267686 6.160402 5.941939 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284338 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611787 9.788545 34 H 2.958762 3.085247 4.333431 4.716030 6.054159 35 H 4.906551 5.345610 6.812935 6.394512 7.102588 36 H 1.084779 2.124169 4.474048 3.904576 4.934751 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149637 6.477905 6.206918 7.349202 43 H 3.054661 4.068436 6.032758 6.077617 7.347040 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782024 11.406997 33 H 11.075716 12.195966 12.177649 11.026457 9.778879 34 H 6.963868 8.241728 8.708408 8.008073 6.685951 35 H 8.175125 9.033818 8.953260 7.990065 7.009702 36 H 6.265373 7.323524 7.298473 6.198987 4.910455 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628817 9.735899 9.743103 8.636430 7.371664 43 H 8.471498 9.675029 9.898390 8.962357 7.650815 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099756 5.614548 6.077580 0.000000 35 H 10.073774 8.081557 6.991999 4.187408 0.000000 36 H 8.612404 6.909140 4.890151 3.967741 5.156852 37 H 6.630016 9.733928 9.761042 5.041222 7.628316 38 H 4.579614 11.774444 11.296490 6.840800 8.508374 39 H 2.672859 14.056276 13.178019 9.011593 9.923312 40 H 2.673562 13.262167 11.200364 8.629465 8.180746 41 H 4.594748 10.787899 8.889000 6.301294 6.373012 42 H 11.045027 5.197813 2.576430 4.786306 6.235073 43 H 11.252528 4.795470 3.548613 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629244 2.244676 0.000000 39 H 8.327350 4.695985 2.451711 0.000000 40 H 6.507733 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879419 10.712777 8.882905 43 H 3.189329 6.905933 8.535998 10.559270 9.376665 41 42 43 41 H 0.000000 42 H 6.533367 0.000000 43 H 6.995661 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194841 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964449819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000052 0.000040 -0.000027 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1181 246. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 0.000000126 -0.000000437 2 9 0.000000566 0.000001950 -0.000000413 3 9 0.000001429 -0.000000182 0.000000557 4 8 -0.000000514 -0.000000028 -0.000000177 5 1 -0.000000536 -0.000000021 -0.000000096 6 7 0.000000785 -0.000000405 0.000000402 7 7 -0.000000091 -0.000000347 0.000000018 8 7 0.000000356 -0.000000601 0.000000291 9 7 -0.000000279 -0.000000171 -0.000000056 10 7 -0.000000357 -0.000000371 -0.000000355 11 6 0.000000148 -0.000000271 0.000000189 12 6 0.000000821 -0.000000723 0.000000527 13 6 0.000000132 -0.000000832 0.000000378 14 6 -0.000000149 -0.000000439 0.000000079 15 6 0.000000615 0.000000274 0.000000169 16 6 0.000000254 0.000000955 -0.000000177 17 6 0.000000780 0.000001329 -0.000000175 18 6 0.000001438 0.000001337 0.000000133 19 6 0.000001415 0.000000720 0.000000301 20 6 0.000001052 0.000000129 0.000000375 21 6 0.000000088 -0.000000290 -0.000000013 22 6 -0.000000243 -0.000000135 -0.000000040 23 6 -0.000001107 0.000000188 -0.000000521 24 6 -0.000000753 -0.000000035 -0.000000211 25 6 -0.000000657 -0.000000043 -0.000000225 26 6 -0.000001070 0.000000101 -0.000000494 27 6 -0.000001079 0.000000145 -0.000000348 28 6 -0.000000575 -0.000000182 -0.000000088 29 6 -0.000000066 -0.000000301 0.000000154 30 6 -0.000000158 -0.000000343 0.000000005 31 6 -0.000000497 -0.000000080 0.000000084 32 1 -0.000000026 0.000000027 -0.000000027 33 1 0.000001203 -0.000000924 0.000000758 34 1 -0.000000184 0.000000908 -0.000000362 35 1 0.000001600 0.000001587 0.000000054 36 1 0.000000398 -0.000000613 0.000000367 37 1 -0.000001659 0.000000303 -0.000000693 38 1 -0.000001586 0.000000205 -0.000000665 39 1 -0.000001454 0.000000164 -0.000000595 40 1 0.000000366 -0.000000468 0.000000278 41 1 0.000000270 -0.000000371 0.000000197 42 1 0.000000594 -0.000001038 0.000000546 43 1 -0.000000165 -0.000001233 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000035 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 65 DE= 3.91D-11 DEPred=-1.89D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00067 0.00191 0.00318 0.00446 0.00965 Eigenvalues --- 0.01271 0.01529 0.01551 0.01575 0.01825 Eigenvalues --- 0.01891 0.01941 0.01953 0.02077 0.02110 Eigenvalues --- 0.02127 0.02170 0.02182 0.02198 0.02213 Eigenvalues --- 0.02230 0.02234 0.02251 0.02308 0.02429 Eigenvalues --- 0.02462 0.02538 0.02593 0.02629 0.02837 Eigenvalues --- 0.02909 0.03667 0.04484 0.05283 0.05680 Eigenvalues --- 0.05834 0.05917 0.06666 0.06700 0.07503 Eigenvalues --- 0.08386 0.08420 0.09218 0.10303 0.12341 Eigenvalues --- 0.13164 0.14650 0.15760 0.15872 0.15970 Eigenvalues --- 0.15991 0.16001 0.16007 0.16031 0.16090 Eigenvalues --- 0.16579 0.17563 0.19968 0.20467 0.21088 Eigenvalues --- 0.22050 0.22476 0.22872 0.22943 0.24015 Eigenvalues --- 0.24031 0.24335 0.24447 0.24735 0.25004 Eigenvalues --- 0.25465 0.25825 0.26077 0.27154 0.28518 Eigenvalues --- 0.29394 0.29981 0.30826 0.31809 0.32583 Eigenvalues --- 0.33308 0.34286 0.34408 0.34938 0.35147 Eigenvalues --- 0.35212 0.35357 0.35388 0.35457 0.35474 Eigenvalues --- 0.35537 0.35683 0.35687 0.35817 0.35965 Eigenvalues --- 0.36019 0.36268 0.36714 0.40750 0.42393 Eigenvalues --- 0.42766 0.43878 0.44393 0.46098 0.46464 Eigenvalues --- 0.46880 0.48073 0.48437 0.49473 0.50080 Eigenvalues --- 0.51227 0.51521 0.52228 0.52633 0.53392 Eigenvalues --- 0.54953 0.56277 0.57392 0.58709 0.61055 Eigenvalues --- 0.64911 0.67286 1.29346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.99903375D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76388 0.23612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 -0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 -0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 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0.00000 2.12078 A59 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 -0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 0.00000 -0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 0.00000 0.00000 2.09314 A67 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 -0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 0.00000 -0.00000 0.00000 3.13853 D5 -0.81120 -0.00000 -0.00000 -0.00000 -0.00000 -0.81120 D6 1.74057 0.00000 -0.00000 -0.00000 -0.00000 1.74057 D7 2.96188 0.00000 -0.00000 -0.00000 -0.00000 2.96187 D8 -0.00839 -0.00000 -0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 -0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 -0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 -0.00000 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0.00000 -0.92812 D37 2.84913 -0.00000 -0.00000 0.00000 0.00000 2.84913 D38 1.54097 0.00000 -0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 0.00000 0.00000 -2.56471 D41 2.45216 0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07120 0.00000 0.00000 0.00000 0.00000 -0.07119 D43 0.09875 -0.00000 -0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 -0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 -0.00000 0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 -0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 -0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 -0.00000 0.00000 0.00000 2.88520 D51 2.30470 0.00000 -0.00000 0.00000 0.00000 2.30470 D52 -0.82278 0.00000 -0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 -0.00000 -0.00000 0.00000 0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 -0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 -0.00000 0.00000 0.00000 2.75120 D74 -0.24384 -0.00000 -0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 -0.00000 0.00000 0.00002 0.00002 -0.10408 D76 3.01145 0.00000 0.00000 0.00002 0.00002 3.01147 D77 1.23210 -0.00000 0.00000 0.00001 0.00001 1.23212 D78 -1.93553 0.00000 0.00000 0.00002 0.00002 -1.93552 D79 -2.69910 -0.00000 0.00000 0.00001 0.00001 -2.69909 D80 0.41645 0.00000 0.00000 0.00002 0.00002 0.41646 D81 0.00623 -0.00000 -0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D83 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D84 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12846 -0.00000 -0.00002 -0.00001 -0.00002 -3.12848 D86 0.01317 -0.00000 -0.00002 -0.00001 -0.00002 0.01315 D87 0.01330 -0.00000 -0.00002 -0.00001 -0.00002 0.01328 D88 -3.12826 -0.00000 -0.00002 -0.00000 -0.00002 -3.12828 D89 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D90 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D91 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000020 0.000004 NO Predicted change in Energy=-2.474807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709358 5.285928 7.306060 2 9 0 -1.132021 7.888758 3.767537 3 9 0 3.824117 9.716027 3.925537 4 8 0 3.137206 5.681918 4.877141 5 1 0 3.382471 5.430045 3.960825 6 7 0 5.340637 7.387227 0.974990 7 7 0 4.515201 5.989810 2.530324 8 7 0 5.004570 7.109611 3.115721 9 7 0 2.011238 7.549455 8.469800 10 7 0 -0.426766 9.364346 15.448251 11 6 0 4.736972 6.207083 1.248168 12 6 0 5.486755 7.928401 2.170735 13 6 0 4.929783 7.268103 4.558636 14 6 0 3.523760 6.994314 5.055541 15 6 0 2.376772 8.047388 4.913045 16 6 0 1.038659 7.524819 4.553923 17 6 0 0.082882 8.355057 4.103167 18 6 0 0.275928 9.786751 4.206045 19 6 0 1.551917 10.216170 4.186388 20 6 0 2.586358 9.399772 4.374145 21 6 0 3.027492 7.622825 6.287176 22 6 0 2.277774 6.933944 7.357452 23 6 0 1.070712 5.488957 8.885075 24 6 0 1.324057 6.746128 9.352993 25 6 0 0.940344 7.292939 10.667591 26 6 0 0.255308 6.518276 11.610234 27 6 0 -0.098481 7.045812 12.839115 28 6 0 0.231070 8.369220 13.147869 29 6 0 0.915477 9.152979 12.215255 30 6 0 1.264251 8.615020 10.988350 31 6 0 -0.133029 8.920124 14.420699 32 1 0 4.453375 5.489549 0.491662 33 1 0 5.923044 8.890427 2.394958 34 1 0 0.834130 6.469433 4.670666 35 1 0 -0.580762 10.405299 4.467126 36 1 0 3.631571 8.428658 6.690248 37 1 0 0.555361 4.676022 9.373836 38 1 0 -0.007038 5.490389 11.388552 39 1 0 -0.628965 6.437809 13.562601 40 1 0 1.170658 10.178752 12.454945 41 1 0 1.794229 9.215675 10.260165 42 1 0 5.267060 8.269169 4.807781 43 1 0 5.591564 6.537611 5.030674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231568 0.000000 3 F 5.960362 5.284617 0.000000 4 O 2.845207 4.932308 4.201361 0.000000 5 H 3.743083 5.144246 4.308821 0.981443 0.000000 6 N 7.595004 7.067188 4.053254 4.794785 4.071877 7 N 5.583534 6.085048 4.038430 2.738835 1.908598 8 N 5.634109 6.220103 2.973664 2.937339 2.483213 9 N 2.563002 5.666258 5.350784 4.202702 5.167498 10 N 9.353705 11.794653 12.286847 11.747789 12.725957 11 C 6.834693 6.604568 4.507139 4.000562 3.130011 12 C 6.900938 6.808784 3.006544 4.229858 3.724811 13 C 4.674237 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714515 3.694453 2.419573 2.484955 2.961189 16 C 3.610641 2.337243 3.599310 2.811522 3.198953 17 C 4.724775 1.343901 3.985051 4.132022 4.411717 18 C 5.649975 2.403536 3.559962 5.048459 5.356457 19 C 5.836474 3.577123 2.341170 4.852806 5.129211 20 C 5.127277 4.059246 1.353999 3.791950 4.069812 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042407 4.680726 2.908288 3.875455 23 C 1.715336 6.066322 7.074346 4.513443 5.440215 24 C 2.543733 6.207676 6.672921 4.945028 5.919849 25 C 3.989908 7.229138 7.722874 6.399289 7.376657 26 C 4.707320 8.081509 9.056300 7.371524 8.335278 27 C 6.081132 9.169094 10.097954 8.701891 9.672216 28 C 6.768956 9.491022 9.988758 9.169087 10.147505 29 C 6.299566 8.783760 8.803216 8.416190 9.385196 30 C 4.983998 7.642625 7.592658 7.032633 8.001064 31 C 8.198772 10.749491 11.244593 10.595278 11.573606 32 H 7.348953 6.905375 5.481841 4.582765 3.631180 33 H 7.407191 7.256808 2.725763 4.921042 4.569540 34 H 3.018611 2.587638 4.476115 2.442739 2.842226 35 H 6.285870 2.669511 4.491255 6.025092 6.380965 36 H 3.735088 5.614761 3.055817 3.328113 4.062448 37 H 2.445280 6.678287 8.109893 5.281857 6.153194 38 H 4.433347 8.068310 9.393101 7.233355 8.164775 39 H 6.777824 9.914716 11.110789 9.496980 10.454727 40 H 7.123268 9.274560 8.944594 9.028397 9.979600 41 H 4.916996 7.244161 6.670705 6.577840 7.518989 42 H 5.272415 6.494232 2.225722 3.351859 3.511358 43 H 4.670718 6.973357 3.800990 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149770 0.000000 10 N 15.705006 14.236691 13.662889 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204238 14.605619 13 C 3.609086 2.433097 1.453518 4.888177 12.315461 14 C 4.484007 2.892872 2.443153 3.775324 11.368031 15 C 4.972785 3.805768 3.318904 3.609994 10.981109 16 C 5.597742 4.305526 4.239018 4.034924 11.145300 17 C 6.194044 5.264379 5.171963 4.840975 11.401287 18 C 6.469058 5.932642 5.542197 5.118242 11.272063 19 C 5.715802 5.420860 4.766325 5.066554 11.466053 20 C 4.815667 4.329892 3.560368 4.530875 11.476759 21 C 5.798747 4.358206 3.772314 2.408735 9.944350 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168487 2.302758 7.767648 24 C 9.313154 7.569956 7.251335 1.377527 6.860949 25 C 10.645092 8.982921 8.578012 2.458231 5.386504 26 C 11.820493 10.043442 9.749970 3.742852 4.826564 27 C 13.055957 11.343384 10.981329 4.878061 3.505847 28 C 13.238239 11.693915 11.181096 5.072015 2.591290 29 C 12.208336 10.805625 10.183199 4.219053 3.506930 30 C 10.880798 9.433907 8.845029 2.834874 4.828224 31 C 14.597872 13.098619 12.548921 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202759 33 H 2.148282 3.227062 2.129413 7.348751 14.523538 34 H 5.899913 4.285019 4.496694 4.121341 11.230615 35 H 7.507779 7.015454 6.624485 5.558391 11.031428 36 H 6.055548 4.902423 4.049970 2.562281 9.697847 37 H 10.039428 8.014988 8.054925 3.345665 7.735856 38 H 11.859085 9.958327 9.807030 4.102719 5.627154 39 H 13.963720 12.180898 11.888033 5.843205 3.487288 40 H 12.528795 11.279686 10.551759 4.847799 3.489255 41 H 10.106172 8.806835 8.110788 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952651 12.117701 43 H 4.151311 2.776760 2.082977 5.066572 12.358666 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612198 1.516171 0.000000 15 C 4.731659 4.148062 2.692723 1.563602 0.000000 16 C 5.132443 5.062413 3.899586 2.590132 1.480741 17 C 5.867313 5.754839 4.988123 3.820769 2.452039 18 C 6.439253 5.894800 5.303421 4.366664 2.817584 19 C 5.903430 4.977921 4.498849 3.876074 2.431467 20 C 4.958845 3.928391 3.173278 2.670066 1.470810 21 C 5.506201 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179688 3.870166 2.618190 2.687877 23 C 8.501736 8.398493 6.064311 4.790498 4.901875 24 C 8.810604 8.385145 6.021592 4.834085 4.744957 25 C 10.213667 9.657651 7.296271 6.185331 5.978906 26 C 11.294006 10.883962 8.493409 7.339849 7.189654 27 C 12.587101 12.074276 9.690159 8.585295 8.363767 28 C 12.906622 12.178424 9.852172 8.844091 8.515864 29 C 11.981616 11.103538 8.848233 7.919878 7.528610 30 C 10.617396 9.800577 7.522734 6.552121 6.202357 31 C 14.303604 13.513960 11.208101 10.236553 9.871993 32 H 1.080547 3.136106 4.464358 4.894640 5.513933 33 H 3.149958 1.079869 2.880973 4.053457 4.430296 34 H 5.197547 5.479522 4.174302 2.767262 2.220008 35 H 7.501000 6.944293 6.341647 5.369185 3.808622 36 H 5.981099 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315647 7.002900 5.730056 5.880672 38 H 11.218140 11.004263 8.612794 7.405089 7.358871 39 H 13.434723 13.015318 10.614163 9.482873 9.297312 40 H 12.413083 11.377950 9.217082 8.392194 7.929545 41 H 9.946229 8.985027 6.792067 5.917249 5.504175 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181907 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072443 3.649120 2.647986 22 C 3.121589 4.174624 4.698645 4.621204 3.882738 23 C 4.785879 5.661888 6.402814 6.682497 6.159557 24 C 4.870203 5.629373 6.069187 6.227915 5.781363 25 C 6.118853 6.704849 6.957882 7.136196 6.837804 26 C 7.170655 7.730430 8.093538 8.394588 8.130055 27 C 8.376571 8.835372 9.065474 9.361873 9.187230 28 C 8.673011 9.045927 9.053597 9.244675 9.142628 29 C 7.833395 8.193648 8.059660 8.123924 8.020957 30 C 6.530029 6.990633 6.953373 6.993792 6.790545 31 C 10.033593 10.335250 10.259505 10.452746 10.419135 32 H 5.683712 6.352584 7.050791 6.664113 5.818013 33 H 5.512099 6.108363 5.997779 4.906482 3.912811 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392220 4.390446 3.713418 2.720270 37 H 5.619678 6.445036 7.273492 7.654802 7.171867 38 H 7.207256 7.828872 8.374198 8.754114 8.438654 39 H 9.225987 9.677988 9.978947 10.341452 10.175424 40 H 8.335883 8.617501 8.306537 8.277427 8.240774 41 H 5.999257 6.448101 6.267674 6.160396 5.941935 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284338 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338138 7.345652 9.049409 9.481287 10.915271 33 H 5.014020 6.460818 8.788443 8.611791 9.788550 34 H 2.958759 3.085239 4.333422 4.716012 6.054135 35 H 4.906552 5.345608 6.812933 6.394495 7.102557 36 H 1.084779 2.124170 4.474048 3.904579 4.934756 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760803 4.149636 6.477904 6.206921 7.349209 43 H 3.054661 4.068437 6.032759 6.077625 7.347054 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649174 12.782022 11.406995 33 H 11.075723 12.195973 12.177657 11.026463 9.778884 34 H 6.963837 8.241694 8.708378 8.008049 6.685931 35 H 8.175081 9.033767 8.953212 7.990027 7.009675 36 H 6.265379 7.323531 7.298480 6.198992 4.910460 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628826 9.735910 9.743114 8.636438 7.371670 43 H 8.471518 9.675051 9.898411 8.962373 7.650828 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464596 4.165145 0.000000 34 H 10.099724 5.614552 6.077590 0.000000 35 H 10.073720 8.081550 6.992011 4.187408 0.000000 36 H 8.612411 6.909139 4.890153 3.967739 5.156853 37 H 6.630016 9.733928 9.761043 5.041215 7.628315 38 H 4.579614 11.774443 11.296497 6.840766 8.508328 39 H 2.672859 14.056274 13.178027 9.011557 9.923254 40 H 2.673562 13.262165 11.200370 8.629444 8.180713 41 H 4.594748 10.787898 8.889004 6.301280 6.372998 42 H 11.045039 5.197813 2.576430 4.786305 6.235072 43 H 11.252551 4.795471 3.548608 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629250 2.244675 0.000000 39 H 8.327357 4.695985 2.451711 0.000000 40 H 6.507738 6.336550 4.950243 4.296534 0.000000 41 H 4.091397 4.788405 4.289005 4.949190 2.476574 42 H 2.498788 7.480619 8.879429 10.712789 8.882913 43 H 3.189329 6.905933 8.536019 10.559295 9.376680 41 42 43 41 H 0.000000 42 H 6.533370 0.000000 43 H 6.995667 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194850 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8970240414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000035 -0.000021 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1921 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2530 1376. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001079 0.000000186 -0.000000447 2 9 0.000000502 0.000001961 -0.000000453 3 9 0.000001196 -0.000000309 0.000000619 4 8 -0.000000630 -0.000000128 -0.000000051 5 1 -0.000000494 -0.000000109 -0.000000316 6 7 0.000000684 -0.000000520 0.000000518 7 7 -0.000000085 -0.000000438 0.000000056 8 7 0.000000339 -0.000000674 0.000000401 9 7 -0.000000193 -0.000000189 0.000000037 10 7 -0.000000397 -0.000000205 0.000000003 11 6 0.000000251 -0.000000122 0.000000079 12 6 0.000000799 -0.000000588 0.000000385 13 6 0.000000197 -0.000000848 0.000000375 14 6 0.000000111 -0.000000095 0.000000046 15 6 0.000000299 0.000000191 0.000000048 16 6 0.000000358 0.000000807 -0.000000144 17 6 0.000000811 0.000001304 -0.000000122 18 6 0.000001239 0.000001292 0.000000000 19 6 0.000001691 0.000000670 0.000000404 20 6 0.000001388 0.000000279 0.000000338 21 6 0.000000110 -0.000000266 0.000000212 22 6 -0.000000454 -0.000000149 -0.000000147 23 6 -0.000001283 0.000000151 -0.000000464 24 6 -0.000000691 -0.000000028 -0.000000275 25 6 -0.000000676 -0.000000097 -0.000000204 26 6 -0.000001174 0.000000090 -0.000000407 27 6 -0.000001052 -0.000000157 -0.000000520 28 6 -0.000000482 -0.000000149 -0.000000220 29 6 -0.000000009 -0.000000287 -0.000000077 30 6 -0.000000098 -0.000000195 0.000000056 31 6 -0.000000544 -0.000000157 0.000000013 32 1 -0.000000002 0.000000017 0.000000007 33 1 0.000001212 -0.000000935 0.000000725 34 1 -0.000000170 0.000000997 -0.000000376 35 1 0.000001537 0.000001638 0.000000073 36 1 0.000000420 -0.000000620 0.000000327 37 1 -0.000001610 0.000000321 -0.000000699 38 1 -0.000001525 0.000000257 -0.000000623 39 1 -0.000001419 0.000000142 -0.000000534 40 1 0.000000347 -0.000000422 0.000000288 41 1 0.000000198 -0.000000375 0.000000216 42 1 0.000000602 -0.000001039 0.000000538 43 1 -0.000000222 -0.000001202 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000055 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 66 DE= -1.96D-11 DEPred=-2.47D-12 R= 7.90D+00 Trust test= 7.90D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00091 0.00243 0.00326 0.00398 0.00968 Eigenvalues --- 0.01249 0.01503 0.01511 0.01580 0.01824 Eigenvalues --- 0.01888 0.01955 0.01965 0.02079 0.02112 Eigenvalues --- 0.02129 0.02170 0.02181 0.02197 0.02214 Eigenvalues --- 0.02230 0.02234 0.02255 0.02312 0.02423 Eigenvalues --- 0.02461 0.02537 0.02595 0.02628 0.02799 Eigenvalues --- 0.02884 0.03653 0.04696 0.05289 0.05721 Eigenvalues --- 0.05819 0.05898 0.06671 0.06751 0.07506 Eigenvalues --- 0.08238 0.08464 0.09207 0.10202 0.12420 Eigenvalues --- 0.13092 0.14588 0.15735 0.15874 0.15978 Eigenvalues --- 0.15992 0.16001 0.16006 0.16031 0.16088 Eigenvalues --- 0.16530 0.17692 0.19931 0.20349 0.21060 Eigenvalues --- 0.22041 0.22421 0.22909 0.22940 0.24012 Eigenvalues --- 0.24031 0.24341 0.24433 0.24720 0.25002 Eigenvalues --- 0.25512 0.25830 0.26024 0.26978 0.28503 Eigenvalues --- 0.29434 0.29991 0.30643 0.31810 0.32626 Eigenvalues --- 0.33310 0.34277 0.34425 0.34954 0.35139 Eigenvalues --- 0.35173 0.35355 0.35382 0.35455 0.35475 Eigenvalues --- 0.35500 0.35653 0.35689 0.35814 0.35954 Eigenvalues --- 0.36006 0.36272 0.36745 0.40830 0.42407 Eigenvalues --- 0.42764 0.43987 0.44099 0.46091 0.46502 Eigenvalues --- 0.46854 0.47934 0.48440 0.49372 0.50115 Eigenvalues --- 0.51068 0.51478 0.52247 0.52786 0.53504 Eigenvalues --- 0.55227 0.56262 0.57324 0.58770 0.60997 Eigenvalues --- 0.64880 0.67340 1.31681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.98583998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30503 0.69497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 0.00000 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2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 -0.00000 -0.00000 0.00000 -0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 0.00000 2.07316 A64 2.09070 -0.00000 -0.00000 0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 0.00000 -0.00000 0.00000 -0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 -0.00000 0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 -0.00000 0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 -0.00000 0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 -0.00000 0.00000 -0.00000 3.13853 D5 -0.81120 -0.00000 0.00000 0.00000 0.00000 -0.81119 D6 1.74057 -0.00000 0.00000 0.00000 0.00000 1.74057 D7 2.96187 0.00000 0.00000 0.00000 0.00000 2.96188 D8 -0.00839 0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 -0.00000 -0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 0.00000 -0.00000 -0.00000 -0.00000 3.12700 D14 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 0.00000 0.00000 0.00000 -3.13019 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0.00000 0.00155 D91 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D104 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.330089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709328 5.285939 7.306049 2 9 0 -1.132018 7.888757 3.767504 3 9 0 3.824116 9.716029 3.925539 4 8 0 3.137201 5.681921 4.877143 5 1 0 3.382475 5.430044 3.960830 6 7 0 5.340648 7.387221 0.975001 7 7 0 4.515218 5.989802 2.530336 8 7 0 5.004576 7.109609 3.115731 9 7 0 2.011227 7.549459 8.469799 10 7 0 -0.426729 9.364332 15.448271 11 6 0 4.736991 6.207073 1.248180 12 6 0 5.486757 7.928401 2.170744 13 6 0 4.929779 7.268106 4.558645 14 6 0 3.523754 6.994318 5.055543 15 6 0 2.376766 8.047391 4.913038 16 6 0 1.038655 7.524821 4.553906 17 6 0 0.082881 8.355057 4.103143 18 6 0 0.275926 9.786751 4.206022 19 6 0 1.551915 10.216172 4.186374 20 6 0 2.586355 9.399775 4.374138 21 6 0 3.027478 7.622830 6.287174 22 6 0 2.277757 6.933951 7.357448 23 6 0 1.070687 5.488966 8.885067 24 6 0 1.324043 6.746132 9.352990 25 6 0 0.940340 7.292940 10.667592 26 6 0 0.255317 6.518272 11.610241 27 6 0 -0.098461 7.045804 12.839126 28 6 0 0.231087 8.369213 13.147880 29 6 0 0.915480 9.152978 12.215259 30 6 0 1.264244 8.615022 10.988350 31 6 0 -0.133001 8.920113 14.420715 32 1 0 4.453404 5.489535 0.491675 33 1 0 5.923038 8.890431 2.394966 34 1 0 0.834126 6.469435 4.670648 35 1 0 -0.580767 10.405299 4.467096 36 1 0 3.631554 8.428665 6.690247 37 1 0 0.555331 4.676033 9.373826 38 1 0 -0.007024 5.490384 11.388561 39 1 0 -0.628934 6.437797 13.562617 40 1 0 1.170658 10.178752 12.454949 41 1 0 1.794212 9.215680 10.260161 42 1 0 5.267055 8.269173 4.807790 43 1 0 5.591558 6.537615 5.030690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144249 4.308824 0.981443 0.000000 6 N 7.595001 7.067179 4.053256 4.794782 4.071874 7 N 5.583537 6.085055 4.038438 2.738836 1.908599 8 N 5.634110 6.220102 2.973668 2.937338 2.483212 9 N 2.563002 5.666277 5.350785 4.202701 5.167498 10 N 9.353705 11.794705 12.286852 11.747787 12.725956 11 C 6.834692 6.604569 4.507146 4.000561 3.130009 12 C 6.900937 6.808774 3.006542 4.229856 3.724808 13 C 4.674240 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961191 16 C 3.610635 2.337243 3.599310 2.811522 3.198955 17 C 4.724768 1.343901 3.985050 4.132021 4.411720 18 C 5.649967 2.403536 3.559962 5.048459 5.356460 19 C 5.836468 3.577123 2.341170 4.852806 5.129214 20 C 5.127273 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042412 4.680726 2.908288 3.875455 23 C 1.715336 6.066330 7.074345 4.513443 5.440216 24 C 2.543732 6.207696 6.672921 4.945027 5.919849 25 C 3.989908 7.229169 7.722876 6.399288 7.376657 26 C 4.707320 8.081550 9.056303 7.371523 8.335277 27 C 6.081132 9.169141 10.097958 8.701889 9.672215 28 C 6.768956 9.491067 9.988761 9.169086 10.147505 29 C 6.299566 8.783796 8.803219 8.416189 9.385196 30 C 4.983998 7.642654 7.592659 7.032632 8.001064 31 C 8.198772 10.749541 11.244598 10.595276 11.573606 32 H 7.348952 6.905379 5.481850 4.582764 3.631179 33 H 7.407189 7.256792 2.725755 4.921039 4.569536 34 H 3.018606 2.587638 4.476115 2.442738 2.842227 35 H 6.285861 2.669511 4.491255 6.025092 6.380968 36 H 3.735089 5.614762 3.055814 3.328113 4.062448 37 H 2.445280 6.678293 8.109893 5.281858 6.153194 38 H 4.433347 8.068353 9.393105 7.233354 8.164774 39 H 6.777824 9.914768 11.110794 9.496978 10.454726 40 H 7.123268 9.274594 8.944596 9.028396 9.979600 41 H 4.916996 7.244180 6.670705 6.577839 7.518989 42 H 5.272419 6.494232 2.225721 3.351859 3.511358 43 H 4.670724 6.973357 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149768 0.000000 10 N 15.705004 14.236690 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204234 14.605613 13 C 3.609086 2.433097 1.453518 4.888173 12.315450 14 C 4.484005 2.892875 2.443153 3.775323 11.368029 15 C 4.972781 3.805774 3.318905 3.610001 10.981123 16 C 5.597735 4.305532 4.239018 4.034937 11.145328 17 C 6.194037 5.264386 5.171963 4.840991 11.401327 18 C 6.469054 5.932651 5.542198 5.118256 11.272104 19 C 5.715800 5.420870 4.766327 5.066563 11.466080 20 C 4.815666 4.329900 3.560371 4.530880 11.476774 21 C 5.798745 4.358209 3.772315 2.408734 9.944349 22 C 7.093827 5.403579 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578009 2.458231 5.386504 26 C 11.820490 10.043441 9.749966 3.742852 4.826564 27 C 13.055954 11.343383 10.981324 4.878061 3.505847 28 C 13.238236 11.693914 11.181092 5.072015 2.591290 29 C 12.208334 10.805625 10.183196 4.219053 3.506930 30 C 10.880796 9.433908 8.845026 2.834874 4.828224 31 C 14.597870 13.098617 12.548915 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523529 34 H 5.899904 4.285023 4.496692 4.121355 11.230643 35 H 7.507774 7.015463 6.624486 5.558408 11.031480 36 H 6.055547 4.902426 4.049971 2.562278 9.697840 37 H 10.039425 8.014989 8.054926 3.345665 7.735857 38 H 11.859082 9.958326 9.807025 4.102718 5.627155 39 H 13.963717 12.180897 11.888028 5.843205 3.487289 40 H 12.528793 11.279687 10.551756 4.847799 3.489255 41 H 10.106170 8.806837 8.110787 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117689 43 H 4.151313 2.776756 2.082976 5.066564 12.358645 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612195 1.516171 0.000000 15 C 4.731661 4.148057 2.692723 1.563602 0.000000 16 C 5.132443 5.062405 3.899586 2.590132 1.480741 17 C 5.867315 5.754831 4.988123 3.820769 2.452039 18 C 6.439257 5.894793 5.303421 4.366664 2.817584 19 C 5.903437 4.977916 4.498850 3.876073 2.431467 20 C 4.958851 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618190 2.687879 23 C 8.501736 8.398491 6.064310 4.790499 4.901876 24 C 8.810604 8.385141 6.021589 4.834085 4.744963 25 C 10.213667 9.657647 7.296265 6.185330 5.978914 26 C 11.294006 10.883957 8.493401 7.339848 7.189665 27 C 12.587101 12.074271 9.690149 8.585294 8.363779 28 C 12.906622 12.178419 9.852163 8.844089 8.515875 29 C 11.981617 11.103533 8.848225 7.919877 7.528620 30 C 10.617397 9.800573 7.522729 6.552120 6.202365 31 C 14.303604 13.513954 11.208091 10.236552 9.872006 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053452 4.430287 34 H 5.197545 5.479514 4.174302 2.767262 2.220008 35 H 7.501005 6.944286 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002900 5.730057 5.880672 38 H 11.218140 11.004258 8.612786 7.405088 7.358881 39 H 13.434722 13.015312 10.614152 9.482872 9.297325 40 H 12.413083 11.377946 9.217075 8.392192 7.929554 41 H 9.946230 8.985024 6.792063 5.917248 5.504180 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121593 4.174628 4.698647 4.621205 3.882738 23 C 4.785883 5.661893 6.402817 6.682497 6.159557 24 C 4.870216 5.629388 6.069200 6.227923 5.781367 25 C 6.118872 6.704873 6.957904 7.136211 6.837812 26 C 7.170678 7.730461 8.093568 8.394607 8.130066 27 C 8.376596 8.835408 9.065509 9.361896 9.187243 28 C 8.673036 9.045962 9.053632 9.244698 9.142641 29 C 7.833415 8.193676 8.059689 8.123942 8.020967 30 C 6.530046 6.990656 6.953395 6.993806 6.790553 31 C 10.033620 10.335288 10.259543 10.452772 10.419149 32 H 5.683715 6.352589 7.050799 6.664123 5.818021 33 H 5.512087 6.108349 5.997766 4.906470 3.912801 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713416 2.720268 37 H 5.619681 6.445039 7.273494 7.654801 7.171867 38 H 7.207280 7.828905 8.374228 8.754134 8.438665 39 H 9.226015 9.678028 9.978985 10.341478 10.175438 40 H 8.335901 8.617528 8.306564 8.277445 8.240783 41 H 5.999268 6.448116 6.267689 6.160405 5.941940 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014016 6.460814 8.788440 8.611786 9.788544 34 H 2.958761 3.085245 4.333429 4.716027 6.054155 35 H 4.906552 5.345611 6.812936 6.394511 7.102584 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206918 7.349203 43 H 3.054660 4.068435 6.032758 6.077618 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649177 12.782024 11.406998 33 H 11.075716 12.195966 12.177649 11.026456 9.778878 34 H 6.963861 8.241721 8.708403 8.008070 6.685949 35 H 8.175117 9.033810 8.953254 7.990063 7.009702 36 H 6.265374 7.323526 7.298475 6.198987 4.910456 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735901 9.743105 8.636430 7.371664 43 H 8.471501 9.675033 9.898393 8.962358 7.650816 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099751 5.614551 6.077579 0.000000 35 H 10.073768 8.081559 6.991997 4.187408 0.000000 36 H 8.612405 6.909140 4.890150 3.967741 5.156853 37 H 6.630016 9.733928 9.761041 5.041220 7.628317 38 H 4.579614 11.774444 11.296491 6.840792 8.508364 39 H 2.672859 14.056276 13.178019 9.011585 9.923301 40 H 2.673562 13.262168 11.200363 8.629463 8.180747 41 H 4.594748 10.787900 8.888998 6.301293 6.373016 42 H 11.045029 5.197813 2.576430 4.786305 6.235073 43 H 11.252531 4.795469 3.548614 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091394 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879422 10.712779 8.882905 43 H 3.189329 6.905933 8.536003 10.559275 9.376666 41 42 43 41 H 0.000000 42 H 6.533366 0.000000 43 H 6.995659 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964913446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000028 0.000017 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2912 1778. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001063 0.000000123 -0.000000425 2 9 0.000000646 0.000001976 -0.000000387 3 9 0.000001372 -0.000000244 0.000000567 4 8 -0.000000527 -0.000000102 -0.000000204 5 1 -0.000000557 -0.000000042 -0.000000130 6 7 0.000000763 -0.000000417 0.000000376 7 7 -0.000000075 -0.000000260 0.000000104 8 7 0.000000305 -0.000000643 0.000000272 9 7 -0.000000256 -0.000000181 -0.000000040 10 7 -0.000000418 -0.000000260 -0.000000145 11 6 0.000000164 -0.000000249 0.000000144 12 6 0.000000819 -0.000000758 0.000000601 13 6 0.000000213 -0.000000847 0.000000311 14 6 -0.000000017 -0.000000397 0.000000099 15 6 0.000000583 0.000000283 0.000000141 16 6 0.000000262 0.000000869 -0.000000193 17 6 0.000000614 0.000001421 -0.000000206 18 6 0.000001381 0.000001236 0.000000105 19 6 0.000001533 0.000000698 0.000000337 20 6 0.000001095 0.000000252 0.000000343 21 6 0.000000103 -0.000000291 0.000000119 22 6 -0.000000347 -0.000000106 -0.000000093 23 6 -0.000001184 0.000000168 -0.000000490 24 6 -0.000000726 -0.000000031 -0.000000252 25 6 -0.000000641 -0.000000063 -0.000000224 26 6 -0.000001137 0.000000087 -0.000000463 27 6 -0.000001086 0.000000061 -0.000000393 28 6 -0.000000542 -0.000000165 -0.000000155 29 6 -0.000000055 -0.000000304 0.000000088 30 6 -0.000000106 -0.000000285 0.000000038 31 6 -0.000000474 -0.000000167 -0.000000031 32 1 -0.000000034 0.000000025 -0.000000033 33 1 0.000001212 -0.000000928 0.000000735 34 1 -0.000000181 0.000000909 -0.000000358 35 1 0.000001596 0.000001595 0.000000065 36 1 0.000000398 -0.000000608 0.000000343 37 1 -0.000001631 0.000000312 -0.000000698 38 1 -0.000001559 0.000000228 -0.000000645 39 1 -0.000001450 0.000000158 -0.000000580 40 1 0.000000359 -0.000000454 0.000000277 41 1 0.000000249 -0.000000376 0.000000210 42 1 0.000000598 -0.000001020 0.000000551 43 1 -0.000000199 -0.000001203 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000020 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 67 DE= -2.05D-11 DEPred=-1.33D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00218 0.00293 0.00417 0.00988 Eigenvalues --- 0.01231 0.01526 0.01538 0.01577 0.01823 Eigenvalues --- 0.01890 0.01943 0.01966 0.02068 0.02115 Eigenvalues --- 0.02129 0.02170 0.02182 0.02212 0.02213 Eigenvalues --- 0.02233 0.02237 0.02263 0.02312 0.02419 Eigenvalues --- 0.02466 0.02538 0.02596 0.02629 0.02778 Eigenvalues --- 0.02991 0.03698 0.04480 0.05289 0.05706 Eigenvalues --- 0.05818 0.05902 0.06671 0.06740 0.07506 Eigenvalues --- 0.08359 0.08411 0.09218 0.10296 0.12344 Eigenvalues --- 0.13088 0.14650 0.15747 0.15873 0.15984 Eigenvalues --- 0.15998 0.16001 0.16006 0.16030 0.16079 Eigenvalues --- 0.16572 0.17684 0.19956 0.20450 0.21073 Eigenvalues --- 0.22039 0.22472 0.22921 0.22994 0.23987 Eigenvalues --- 0.24067 0.24331 0.24357 0.24753 0.25004 Eigenvalues --- 0.25509 0.25771 0.26065 0.27051 0.28462 Eigenvalues --- 0.29201 0.30038 0.30584 0.31845 0.32591 Eigenvalues --- 0.33311 0.34246 0.34393 0.34946 0.35155 Eigenvalues --- 0.35247 0.35354 0.35391 0.35458 0.35475 Eigenvalues --- 0.35535 0.35669 0.35710 0.35816 0.35967 Eigenvalues --- 0.36008 0.36275 0.36762 0.40769 0.42363 Eigenvalues --- 0.42762 0.43855 0.44662 0.46104 0.46459 Eigenvalues --- 0.46867 0.47900 0.48447 0.49267 0.49977 Eigenvalues --- 0.51229 0.51371 0.52208 0.52762 0.53491 Eigenvalues --- 0.54916 0.56259 0.57295 0.58764 0.60913 Eigenvalues --- 0.64876 0.67439 1.32485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.96286826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80451 0.19549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 -0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.653517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709340 5.285934 7.306054 2 9 0 -1.132019 7.888761 3.767518 3 9 0 3.824118 9.716028 3.925538 4 8 0 3.137202 5.681919 4.877141 5 1 0 3.382472 5.430045 3.960827 6 7 0 5.340644 7.387223 0.974997 7 7 0 4.515209 5.989805 2.530330 8 7 0 5.004574 7.109609 3.115727 9 7 0 2.011231 7.549457 8.469799 10 7 0 -0.426746 9.364338 15.448262 11 6 0 4.736982 6.207077 1.248174 12 6 0 5.486758 7.928399 2.170741 13 6 0 4.929781 7.268103 4.558641 14 6 0 3.523756 6.994316 5.055542 15 6 0 2.376769 8.047390 4.913041 16 6 0 1.038657 7.524822 4.553913 17 6 0 0.082882 8.355059 4.103153 18 6 0 0.275928 9.786753 4.206032 19 6 0 1.551918 10.216172 4.186380 20 6 0 2.586358 9.399774 4.374141 21 6 0 3.027484 7.622827 6.287175 22 6 0 2.277763 6.933948 7.357449 23 6 0 1.070697 5.488962 8.885070 24 6 0 1.324049 6.746130 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255318 6.518272 11.610240 27 6 0 -0.098464 7.045805 12.839124 28 6 0 0.231079 8.369216 13.147875 29 6 0 0.915473 9.152980 12.215255 30 6 0 1.264241 8.615023 10.988348 31 6 0 -0.133014 8.920118 14.420708 32 1 0 4.453389 5.489542 0.491669 33 1 0 5.923044 8.890427 2.394964 34 1 0 0.834127 6.469436 4.670655 35 1 0 -0.580763 10.405302 4.467109 36 1 0 3.631562 8.428661 6.690248 37 1 0 0.555343 4.676028 9.373830 38 1 0 -0.007020 5.490382 11.388562 39 1 0 -0.628937 6.437798 13.562615 40 1 0 1.170648 10.178755 12.454943 41 1 0 1.794209 9.215681 10.260159 42 1 0 5.267058 8.269169 4.807786 43 1 0 5.591560 6.537611 5.030683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231564 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144247 4.308822 0.981443 0.000000 6 N 7.595002 7.067184 4.053255 4.794784 4.071875 7 N 5.583535 6.085052 4.038433 2.738836 1.908598 8 N 5.634110 6.220103 2.973666 2.937338 2.483213 9 N 2.563002 5.666269 5.350785 4.202701 5.167498 10 N 9.353705 11.794682 12.286851 11.747788 12.725957 11 C 6.834692 6.604568 4.507142 4.000561 3.130010 12 C 6.900938 6.808779 3.006543 4.229857 3.724809 13 C 4.674239 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961190 16 C 3.610638 2.337243 3.599310 2.811522 3.198954 17 C 4.724772 1.343901 3.985050 4.132022 4.411718 18 C 5.649971 2.403536 3.559962 5.048459 5.356459 19 C 5.836471 3.577123 2.341170 4.852806 5.129212 20 C 5.127275 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042410 4.680726 2.908288 3.875455 23 C 1.715336 6.066328 7.074346 4.513443 5.440215 24 C 2.543732 6.207688 6.672922 4.945027 5.919849 25 C 3.989908 7.229156 7.722876 6.399289 7.376657 26 C 4.707320 8.081537 9.056303 7.371523 8.335277 27 C 6.081132 9.169125 10.097958 8.701890 9.672215 28 C 6.768956 9.491047 9.988761 9.169086 10.147505 29 C 6.299566 8.783777 8.803218 8.416190 9.385196 30 C 4.983998 7.642637 7.592659 7.032632 8.001064 31 C 8.198772 10.749520 11.244597 10.595277 11.573606 32 H 7.348952 6.905377 5.481845 4.582764 3.631179 33 H 7.407190 7.256800 2.725759 4.921041 4.569538 34 H 3.018609 2.587638 4.476115 2.442739 2.842226 35 H 6.285866 2.669511 4.491255 6.025092 6.380967 36 H 3.735088 5.614761 3.055816 3.328113 4.062448 37 H 2.445280 6.678292 8.109894 5.281858 6.153194 38 H 4.433347 8.068343 9.393105 7.233354 8.164774 39 H 6.777823 9.914752 11.110794 9.496979 10.454726 40 H 7.123268 9.274573 8.944595 9.028397 9.979600 41 H 4.916996 7.244164 6.670705 6.577840 7.518990 42 H 5.272417 6.494232 2.225722 3.351859 3.511358 43 H 4.670721 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149769 0.000000 10 N 15.705005 14.236690 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605616 13 C 3.609086 2.433097 1.453518 4.888174 12.315455 14 C 4.484006 2.892873 2.443153 3.775323 11.368030 15 C 4.972783 3.805771 3.318905 3.609998 10.981117 16 C 5.597738 4.305529 4.239018 4.034931 11.145316 17 C 6.194040 5.264382 5.171963 4.840984 11.401310 18 C 6.469056 5.932646 5.542198 5.118250 11.272086 19 C 5.715801 5.420865 4.766326 5.066559 11.466068 20 C 4.815666 4.329896 3.560370 4.530878 11.476768 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403577 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043441 9.749967 3.742852 4.826564 27 C 13.055955 11.343383 10.981326 4.878061 3.505847 28 C 13.238238 11.693914 11.181094 5.072015 2.591290 29 C 12.208335 10.805625 10.183198 4.219053 3.506930 30 C 10.880797 9.433908 8.845028 2.834874 4.828224 31 C 14.597871 13.098618 12.548918 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348748 14.523533 34 H 5.899908 4.285021 4.496693 4.121349 11.230631 35 H 7.507777 7.015458 6.624486 5.558400 11.031458 36 H 6.055547 4.902424 4.049970 2.562279 9.697843 37 H 10.039426 8.014988 8.054925 3.345665 7.735856 38 H 11.859083 9.958325 9.807026 4.102718 5.627155 39 H 13.963719 12.180897 11.888029 5.843205 3.487289 40 H 12.528794 11.279687 10.551758 4.847800 3.489255 41 H 10.106171 8.806836 8.110789 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117694 43 H 4.151312 2.776758 2.082977 5.066567 12.358654 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731660 4.148060 2.692723 1.563602 0.000000 16 C 5.132442 5.062409 3.899586 2.590132 1.480741 17 C 5.867314 5.754835 4.988123 3.820769 2.452039 18 C 6.439255 5.894797 5.303421 4.366664 2.817584 19 C 5.903433 4.977918 4.498850 3.876073 2.431467 20 C 4.958847 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064310 4.790498 4.901876 24 C 8.810604 8.385143 6.021590 4.834085 4.744961 25 C 10.213667 9.657649 7.296268 6.185330 5.978911 26 C 11.294005 10.883959 8.493403 7.339848 7.189662 27 C 12.587101 12.074273 9.690153 8.585294 8.363775 28 C 12.906622 12.178422 9.852167 8.844090 8.515871 29 C 11.981616 11.103536 8.848229 7.919878 7.528615 30 C 10.617396 9.800576 7.522732 6.552120 6.202360 31 C 14.303604 13.513957 11.208095 10.236553 9.872000 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053455 4.430292 34 H 5.197546 5.479518 4.174302 2.767262 2.220008 35 H 7.501002 6.944290 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880673 38 H 11.218140 11.004260 8.612787 7.405088 7.358879 39 H 13.434722 13.015314 10.614155 9.482872 9.297321 40 H 12.413083 11.377949 9.217080 8.392193 7.929548 41 H 9.946229 8.985026 6.792067 5.917249 5.504176 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121591 4.174626 4.698646 4.621204 3.882738 23 C 4.785882 5.661892 6.402817 6.682497 6.159558 24 C 4.870211 5.629382 6.069195 6.227919 5.781366 25 C 6.118864 6.704863 6.957895 7.136205 6.837809 26 C 7.170670 7.730451 8.093559 8.394602 8.130063 27 C 8.376587 8.835395 9.065497 9.361889 9.187239 28 C 8.673025 9.045947 9.053617 9.244688 9.142636 29 C 7.833405 8.193661 8.059673 8.123932 8.020961 30 C 6.530036 6.990643 6.953382 6.993797 6.790549 31 C 10.033609 10.335271 10.259527 10.452761 10.419143 32 H 5.683713 6.352586 7.050794 6.664118 5.818017 33 H 5.512094 6.108356 5.997773 4.906477 3.912806 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392221 4.390446 3.713417 2.720269 37 H 5.619681 6.445038 7.273494 7.654802 7.171867 38 H 7.207274 7.828897 8.374222 8.754130 8.438663 39 H 9.226006 9.678016 9.978974 10.341471 10.175434 40 H 8.335890 8.617511 8.306547 8.277433 8.240777 41 H 5.999259 6.448103 6.267675 6.160396 5.941935 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014018 6.460816 8.788442 8.611789 9.788548 34 H 2.958760 3.085243 4.333427 4.716021 6.054146 35 H 4.906552 5.345610 6.812936 6.394505 7.102573 36 H 1.084779 2.124169 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206920 7.349205 43 H 3.054660 4.068436 6.032758 6.077621 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649175 12.782023 11.406996 33 H 11.075719 12.195969 12.177653 11.026460 9.778882 34 H 6.963853 8.241712 8.708392 8.008059 6.685939 35 H 8.175106 9.033796 8.953236 7.990044 7.009686 36 H 6.265376 7.323528 7.298477 6.198990 4.910458 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735904 9.743109 8.636435 7.371668 43 H 8.471506 9.675039 9.898401 8.962367 7.650823 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099739 5.614551 6.077585 0.000000 35 H 10.073747 8.081554 6.992005 4.187408 0.000000 36 H 8.612408 6.909139 4.890152 3.967740 5.156853 37 H 6.630016 9.733928 9.761042 5.041219 7.628317 38 H 4.579614 11.774444 11.296493 6.840785 8.508356 39 H 2.672859 14.056275 13.178022 9.011576 9.923287 40 H 2.673562 13.262166 11.200368 8.629452 8.180725 41 H 4.594748 10.787899 8.889002 6.301284 6.372999 42 H 11.045033 5.197813 2.576430 4.786306 6.235073 43 H 11.252539 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507737 6.336550 4.950243 4.296534 0.000000 41 H 4.091397 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879423 10.712782 8.882910 43 H 3.189329 6.905932 8.536006 10.559280 9.376675 41 42 43 41 H 0.000000 42 H 6.533370 0.000000 43 H 6.995666 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967023903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000008 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3254 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1181 246. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001114 0.000000136 -0.000000457 2 9 0.000000741 0.000001993 -0.000000392 3 9 0.000001425 -0.000000246 0.000000587 4 8 -0.000000555 -0.000000101 -0.000000187 5 1 -0.000000546 -0.000000053 -0.000000135 6 7 0.000000763 -0.000000392 0.000000368 7 7 0.000000029 -0.000000288 0.000000149 8 7 0.000000306 -0.000000641 0.000000229 9 7 -0.000000197 -0.000000211 0.000000008 10 7 -0.000000351 -0.000000288 -0.000000142 11 6 0.000000193 -0.000000298 0.000000147 12 6 0.000000716 -0.000000703 0.000000649 13 6 0.000000198 -0.000000841 0.000000248 14 6 0.000000029 -0.000000383 0.000000119 15 6 0.000000592 0.000000262 0.000000169 16 6 0.000000227 0.000000851 -0.000000192 17 6 0.000000496 0.000001482 -0.000000264 18 6 0.000001412 0.000001231 0.000000085 19 6 0.000001493 0.000000585 0.000000363 20 6 0.000001052 0.000000354 0.000000333 21 6 0.000000102 -0.000000291 0.000000166 22 6 -0.000000360 -0.000000101 -0.000000098 23 6 -0.000001231 0.000000186 -0.000000488 24 6 -0.000000709 -0.000000028 -0.000000265 25 6 -0.000000673 -0.000000059 -0.000000237 26 6 -0.000001134 0.000000092 -0.000000471 27 6 -0.000001088 -0.000000022 -0.000000420 28 6 -0.000000505 -0.000000180 -0.000000191 29 6 -0.000000006 -0.000000283 0.000000035 30 6 -0.000000131 -0.000000280 0.000000022 31 6 -0.000000555 -0.000000101 0.000000073 32 1 0.000000001 0.000000005 -0.000000035 33 1 0.000001189 -0.000000918 0.000000718 34 1 -0.000000172 0.000000877 -0.000000360 35 1 0.000001606 0.000001592 0.000000055 36 1 0.000000399 -0.000000602 0.000000330 37 1 -0.000001632 0.000000317 -0.000000705 38 1 -0.000001569 0.000000239 -0.000000643 39 1 -0.000001447 0.000000155 -0.000000563 40 1 0.000000375 -0.000000450 0.000000296 41 1 0.000000243 -0.000000377 0.000000218 42 1 0.000000601 -0.000001018 0.000000557 43 1 -0.000000213 -0.000001202 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000646 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 0.000000057 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 68 DE= 4.00D-11 DEPred=-1.65D-12 R=-2.42D+01 Trust test=-2.42D+01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00252 0.00375 0.00532 0.00945 Eigenvalues --- 0.01247 0.01517 0.01565 0.01572 0.01827 Eigenvalues --- 0.01891 0.01954 0.01970 0.02073 0.02110 Eigenvalues --- 0.02127 0.02169 0.02174 0.02188 0.02214 Eigenvalues --- 0.02232 0.02235 0.02252 0.02309 0.02434 Eigenvalues --- 0.02474 0.02538 0.02595 0.02628 0.02852 Eigenvalues --- 0.02982 0.03732 0.04297 0.05284 0.05689 Eigenvalues --- 0.05832 0.05897 0.06682 0.06704 0.07512 Eigenvalues --- 0.08311 0.08449 0.09200 0.10295 0.12456 Eigenvalues --- 0.13109 0.14530 0.15754 0.15873 0.15980 Eigenvalues --- 0.16000 0.16002 0.16006 0.16037 0.16091 Eigenvalues --- 0.16575 0.17673 0.19880 0.20422 0.21104 Eigenvalues --- 0.22046 0.22435 0.22925 0.22951 0.24003 Eigenvalues --- 0.24052 0.24364 0.24434 0.24751 0.25004 Eigenvalues --- 0.25509 0.25814 0.26027 0.27035 0.28531 Eigenvalues --- 0.29348 0.30106 0.30711 0.31892 0.32572 Eigenvalues --- 0.33318 0.34267 0.34412 0.34945 0.35143 Eigenvalues --- 0.35214 0.35355 0.35387 0.35457 0.35475 Eigenvalues --- 0.35527 0.35680 0.35754 0.35824 0.35955 Eigenvalues --- 0.36017 0.36275 0.36817 0.40848 0.42423 Eigenvalues --- 0.42763 0.43952 0.44307 0.46098 0.46489 Eigenvalues --- 0.46900 0.48060 0.48454 0.49428 0.50069 Eigenvalues --- 0.51303 0.51440 0.52195 0.52697 0.53429 Eigenvalues --- 0.54868 0.56207 0.57336 0.58769 0.60970 Eigenvalues --- 0.64890 0.67503 1.30943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.98671315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.58798886D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 -0.00000 0.00000 -0.00000 -0.00000 2.10688 A26 2.03456 0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 -0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 -0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 -0.00000 0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07285 0.00000 0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 0.00000 0.00000 -0.00000 -0.00000 2.02700 A38 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 0.00000 0.00000 0.00000 2.17506 A40 2.13981 0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 -0.00000 0.00000 0.00000 0.00000 2.05604 A42 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A44 2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01005 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00878 D4 3.13853 0.00000 0.00000 0.00001 0.00001 3.13853 D5 -0.81120 0.00000 0.00000 0.00001 0.00001 -0.81118 D6 1.74057 -0.00000 0.00000 0.00001 0.00001 1.74058 D7 2.96188 0.00000 0.00000 0.00001 0.00001 2.96189 D8 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 -0.00000 0.00000 -0.00000 -0.00000 -3.12962 D12 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 0.00000 0.00000 -0.00000 -0.00000 3.12700 D14 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 0.00000 0.00000 0.00000 -3.13019 D19 0.00771 -0.00000 0.00000 0.00001 0.00001 0.00771 D20 -0.87467 -0.00000 0.00000 -0.00001 -0.00001 -0.87468 D21 -3.02940 -0.00000 0.00000 -0.00002 -0.00002 -3.02942 D22 1.18310 -0.00000 0.00000 -0.00002 -0.00002 1.18309 D23 2.24841 -0.00000 0.00000 -0.00002 -0.00002 2.24839 D24 0.09368 -0.00000 0.00000 -0.00002 -0.00002 0.09366 D25 -1.97700 -0.00000 0.00000 -0.00002 -0.00002 -1.97703 D26 -0.00836 0.00000 0.00000 -0.00000 -0.00000 -0.00836 D27 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D28 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 D29 -3.14009 -0.00000 0.00000 -0.00001 -0.00001 -3.14010 D30 1.14594 -0.00000 0.00000 -0.00001 -0.00001 1.14593 D31 -1.35999 -0.00000 0.00000 -0.00001 -0.00001 -1.36000 D32 -2.66816 -0.00000 0.00000 -0.00001 -0.00001 -2.66816 D33 -3.02431 -0.00000 0.00000 -0.00001 -0.00001 -3.02432 D34 0.75294 -0.00000 0.00000 -0.00001 -0.00001 0.75293 D35 -0.55522 -0.00000 0.00000 -0.00001 -0.00001 -0.55523 D36 -0.92812 -0.00000 0.00000 -0.00001 -0.00001 -0.92813 D37 2.84913 -0.00000 0.00000 -0.00001 -0.00001 2.84912 D38 1.54097 -0.00000 0.00000 -0.00001 -0.00001 1.54096 D39 -0.04135 -0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 0.00000 0.00000 -2.56471 D41 2.45216 0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07120 0.00000 0.00000 0.00001 0.00001 -0.07119 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 0.00000 0.00000 -0.00000 -0.00000 0.29111 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88519 D51 2.30470 0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 0.00000 0.00000 0.05475 D54 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 0.00001 0.00001 -2.49649 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 -0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 -0.00000 0.00000 0.00000 0.00000 -2.06357 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48608 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 -0.00000 0.00000 -0.00001 -0.00001 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10409 -0.00000 0.00000 -0.00002 -0.00002 -0.10411 D76 3.01146 -0.00000 0.00000 -0.00002 -0.00002 3.01144 D77 1.23211 -0.00000 0.00000 -0.00001 -0.00001 1.23210 D78 -1.93552 -0.00000 0.00000 -0.00002 -0.00002 -1.93554 D79 -2.69910 -0.00000 0.00000 -0.00001 -0.00001 -2.69911 D80 0.41645 -0.00000 0.00000 -0.00001 -0.00001 0.41644 D81 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D83 3.14150 -0.00000 0.00000 -0.00001 -0.00001 3.14149 D84 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12847 0.00000 0.00000 -0.00006 -0.00006 -3.12853 D86 0.01316 -0.00000 0.00000 -0.00006 -0.00006 0.01310 D87 0.01329 -0.00000 0.00000 -0.00007 -0.00007 0.01322 D88 -3.12827 -0.00000 0.00000 -0.00007 -0.00007 -3.12834 D89 -3.14097 -0.00000 0.00000 -0.00001 -0.00001 -3.14098 D90 0.00155 -0.00000 0.00000 -0.00001 -0.00001 0.00154 D91 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 0.00000 0.00000 -0.00001 -0.00001 -3.14009 D93 3.14133 0.00000 0.00000 0.00001 0.00001 3.14133 D94 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14016 D100 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.309569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709319 5.285946 7.306046 2 9 0 -1.132027 7.888717 3.767480 3 9 0 3.824086 9.716036 3.925517 4 8 0 3.137211 5.681928 4.877144 5 1 0 3.382500 5.430047 3.960837 6 7 0 5.340660 7.387219 0.975009 7 7 0 4.515259 5.989795 2.530355 8 7 0 5.004585 7.109621 3.115741 9 7 0 2.011212 7.549468 8.469795 10 7 0 -0.426674 9.364318 15.448297 11 6 0 4.737033 6.207058 1.248198 12 6 0 5.486749 7.928415 2.170747 13 6 0 4.929775 7.268131 4.558652 14 6 0 3.523749 6.994329 5.055542 15 6 0 2.376752 8.047391 4.913029 16 6 0 1.038647 7.524805 4.553893 17 6 0 0.082866 8.355030 4.103123 18 6 0 0.275896 9.786728 4.205998 19 6 0 1.551881 10.216158 4.186352 20 6 0 2.586329 9.399774 4.374122 21 6 0 3.027461 7.622842 6.287169 22 6 0 2.277742 6.933960 7.357443 23 6 0 1.070677 5.488973 8.885064 24 6 0 1.324032 6.746140 9.352986 25 6 0 0.940335 7.292944 10.667592 26 6 0 0.255250 6.518298 11.610214 27 6 0 -0.098513 7.045825 12.839106 28 6 0 0.231110 8.369208 13.147892 29 6 0 0.915562 9.152951 12.215297 30 6 0 1.264312 8.615001 10.988382 31 6 0 -0.132962 8.920102 14.420734 32 1 0 4.453468 5.489503 0.491700 33 1 0 5.923004 8.890458 2.394962 34 1 0 0.834129 6.469418 4.670637 35 1 0 -0.580804 10.405267 4.467068 36 1 0 3.631530 8.428682 6.690243 37 1 0 0.555331 4.676036 9.373826 38 1 0 -0.007154 5.490432 11.388506 39 1 0 -0.629034 6.437835 13.562576 40 1 0 1.170798 10.178705 12.455013 41 1 0 1.794325 9.215642 10.260213 42 1 0 5.267034 8.269205 4.807790 43 1 0 5.591560 6.537655 5.030709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231550 0.000000 3 F 5.960363 5.284612 0.000000 4 O 2.845214 4.932308 4.201360 0.000000 5 H 3.743091 5.144259 4.308822 0.981443 0.000000 6 N 7.594999 7.067182 4.053255 4.794774 4.071864 7 N 5.583541 6.085081 4.038449 2.738835 1.908595 8 N 5.634113 6.220109 2.973670 2.937335 2.483206 9 N 2.563002 5.666287 5.350794 4.202703 5.167502 10 N 9.353706 11.794762 12.286868 11.747789 12.725959 11 C 6.834693 6.604591 4.507154 4.000555 3.130002 12 C 6.900936 6.808768 3.006535 4.229849 3.724799 13 C 4.674245 6.144633 2.759646 2.414697 2.475882 14 C 3.357900 4.912767 2.962238 1.379723 1.914500 15 C 3.714508 3.694454 2.419574 2.484955 2.961197 16 C 3.610628 2.337243 3.599308 2.811522 3.198965 17 C 4.724758 1.343901 3.985048 4.132022 4.411729 18 C 5.649959 2.403536 3.559962 5.048460 5.356469 19 C 5.836460 3.577121 2.341170 4.852804 5.129219 20 C 5.127270 4.059245 1.353999 3.791949 4.069818 21 C 2.869964 4.870407 3.254762 2.401533 3.216554 22 C 1.744046 5.042412 4.680732 2.908291 3.875459 23 C 1.715336 6.066329 7.074351 4.513448 5.440222 24 C 2.543733 6.207704 6.672930 4.945031 5.919854 25 C 3.989909 7.229190 7.722887 6.399291 7.376661 26 C 4.707320 8.081526 9.056307 7.371529 8.335284 27 C 6.081133 9.169134 10.097965 8.701894 9.672221 28 C 6.768956 9.491109 9.988776 9.169088 10.147508 29 C 6.299566 8.783879 8.803240 8.416188 9.385197 30 C 4.983998 7.642732 7.592680 7.032631 8.001065 31 C 8.198772 10.749591 11.244613 10.595278 11.573608 32 H 7.348953 6.905412 5.481861 4.582759 3.631173 33 H 7.407186 7.256773 2.725735 4.921031 4.569526 34 H 3.018600 2.587639 4.476112 2.442738 2.842235 35 H 6.285850 2.669511 4.491256 6.025092 6.380977 36 H 3.735090 5.614764 3.055826 3.328113 4.062448 37 H 2.445280 6.678295 8.109898 5.281863 6.153201 38 H 4.433348 8.068281 9.393101 7.233363 8.164783 39 H 6.777825 9.914735 11.110797 9.496985 10.454733 40 H 7.123268 9.274712 8.944624 9.028393 9.979599 41 H 4.916995 7.244298 6.670735 6.577835 7.518988 42 H 5.272424 6.494228 2.225719 3.351859 3.511355 43 H 4.670731 6.973359 3.800990 2.603782 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631724 6.149767 0.000000 10 N 15.705002 14.236689 13.662875 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834770 15.436158 12 C 1.320615 2.198035 1.340119 7.204232 14.605605 13 C 3.609086 2.433096 1.453518 4.888169 12.315433 14 C 4.484002 2.892879 2.443153 3.775323 11.368027 15 C 4.972784 3.805791 3.318910 3.610004 10.981136 16 C 5.597736 4.305553 4.239024 4.034944 11.145358 17 C 6.194041 5.264413 5.171971 4.840999 11.401371 18 C 6.469062 5.932679 5.542208 5.118263 11.272147 19 C 5.715808 5.420893 4.766335 5.066567 11.466111 20 C 4.815670 4.329919 3.560377 4.530886 11.476793 21 C 5.798745 4.358214 3.772316 2.408735 9.944348 22 C 7.093826 5.403583 5.045649 1.298928 8.870311 23 C 9.187222 7.245570 7.168488 2.302758 7.767650 24 C 9.313151 7.569959 7.251333 1.377527 6.860950 25 C 10.645088 8.982923 8.578007 2.458231 5.386505 26 C 11.820490 10.043447 9.749970 3.742853 4.826565 27 C 13.055954 11.343387 10.981325 4.878061 3.505848 28 C 13.238235 11.693914 11.181086 5.072015 2.591290 29 C 12.208332 10.805623 10.183184 4.219052 3.506930 30 C 10.880794 9.433906 8.845015 2.834873 4.828224 31 C 14.597869 13.098617 12.548908 6.472233 1.157359 32 H 2.149889 2.100053 3.132747 8.594071 16.202770 33 H 2.148282 3.227062 2.129413 7.348739 14.523516 34 H 5.899901 4.285039 4.496695 4.121363 11.230674 35 H 7.507784 7.015491 6.624496 5.558413 11.031532 36 H 6.055548 4.902429 4.049971 2.562274 9.697831 37 H 10.039423 8.014992 8.054926 3.345665 7.735858 38 H 11.859082 9.958335 9.807036 4.102720 5.627156 39 H 13.963718 12.180903 11.888033 5.843206 3.487290 40 H 12.528791 11.279681 10.551739 4.847798 3.489254 41 H 10.106168 8.806831 8.110769 2.455357 5.645454 42 H 3.933640 3.308714 2.067981 4.952643 12.117672 43 H 4.151314 2.776751 2.082976 5.066553 12.358612 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481685 2.539347 0.000000 14 C 4.072803 3.612192 1.516172 0.000000 15 C 4.731674 4.148053 2.692722 1.563602 0.000000 16 C 5.132459 5.062400 3.899587 2.590132 1.480742 17 C 5.867337 5.754826 4.988124 3.820770 2.452040 18 C 6.439283 5.894791 5.303422 4.366665 2.817585 19 C 5.903459 4.977913 4.498849 3.876072 2.431466 20 C 4.958867 3.928383 3.173278 2.670066 1.470810 21 C 5.506206 4.804830 2.594684 1.469092 1.578583 22 C 6.625661 6.179683 3.870165 2.618191 2.687878 23 C 8.501737 8.398489 6.064311 4.790500 4.901876 24 C 8.810606 8.385139 6.021586 4.834085 4.744965 25 C 10.213670 9.657644 7.296259 6.185330 5.978920 26 C 11.294008 10.883958 8.493406 7.339850 7.189657 27 C 12.587104 12.074270 9.690150 8.585295 8.363777 28 C 12.906624 12.178413 9.852150 8.844088 8.515886 29 C 11.981619 11.103523 8.848201 7.919872 7.528643 30 C 10.617399 9.800564 7.522706 6.552115 6.202388 31 C 14.303607 13.513947 11.208076 10.236550 9.872018 32 H 1.080547 3.136106 4.464357 4.894643 5.513954 33 H 3.149958 1.079869 2.880973 4.053446 4.430275 34 H 5.197555 5.479506 4.174302 2.767261 2.220008 35 H 7.501032 6.944284 6.341647 5.369186 3.808622 36 H 5.981104 4.911003 2.752453 2.177437 2.208696 37 H 9.265878 9.315643 7.002901 5.730058 5.880673 38 H 11.218142 11.004264 8.612804 7.405094 7.358862 39 H 13.434725 13.015314 10.614160 9.482875 9.297316 40 H 12.413086 11.377932 9.217041 8.392186 7.929586 41 H 9.946232 8.985010 6.792028 5.917241 5.504217 42 H 4.147776 2.668034 1.085340 2.173876 2.900691 43 H 3.891902 3.181915 1.092883 2.117784 3.553609 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448310 0.000000 19 C 2.764394 2.372494 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649117 2.647986 22 C 3.121593 4.174628 4.698646 4.621203 3.882740 23 C 4.785883 5.661891 6.402814 6.682494 6.159558 24 C 4.870222 5.629395 6.069205 6.227925 5.781372 25 C 6.118884 6.704889 6.957919 7.136220 6.837821 26 C 7.170664 7.730441 8.093545 8.394590 8.130059 27 C 8.376593 8.835401 9.065499 9.361888 9.187241 28 C 8.673059 9.045995 9.053664 9.244720 9.142656 29 C 7.833462 8.193743 8.059759 8.123993 8.020998 30 C 6.530092 6.990722 6.953462 6.993855 6.790584 31 C 10.033647 10.335327 10.259582 10.452800 10.419167 32 H 5.683737 6.352620 7.050834 6.664153 5.818043 33 H 5.512072 6.108331 5.997749 4.906453 3.912785 34 H 1.081342 2.107606 3.395889 3.845486 3.427114 35 H 3.305635 2.185494 1.088431 2.159377 3.324212 36 H 3.479083 4.392223 4.390449 3.713419 2.720272 37 H 5.619683 6.445040 7.273493 7.654799 7.171868 38 H 7.207240 7.828846 8.374168 8.754090 8.438643 39 H 9.225998 9.678000 9.978954 10.341455 10.175427 40 H 8.335966 8.617624 8.306668 8.277522 8.240828 41 H 5.999339 6.448217 6.267797 6.160486 5.941990 42 H 4.300912 5.232544 5.251332 4.240186 2.941502 43 H 4.683036 5.874434 6.284338 5.528411 4.201696 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889918 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777099 2.419865 28 C 7.446218 6.306975 5.212709 4.269676 2.795215 29 C 6.476424 5.511642 4.953711 3.761969 2.419841 30 C 5.118055 4.127548 3.772730 2.484095 1.398463 31 C 8.821907 7.723103 6.623069 5.703596 4.229147 32 H 6.338145 7.345656 9.049410 9.481292 10.915278 33 H 5.014010 6.460809 8.788436 8.611780 9.788537 34 H 2.958761 3.085246 4.333431 4.716034 6.054168 35 H 4.906550 5.345608 6.812931 6.394514 7.102599 36 H 1.084779 2.124168 4.474046 3.904574 4.934748 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307116 4.853246 2.725610 2.737188 2.160209 39 H 8.228351 6.870164 5.066407 4.650824 3.402214 40 H 6.929786 6.143200 5.894756 4.629098 3.402293 41 H 4.454517 3.723686 4.037669 2.672579 2.142901 42 H 2.760803 4.149636 6.477906 6.206916 7.349197 43 H 3.054656 4.068432 6.032757 6.077610 7.347027 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420221 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929158 13.251456 13.649183 12.782033 11.407006 33 H 11.075715 12.195962 12.177638 11.026440 9.778863 34 H 6.963851 8.241721 8.708427 8.008114 6.685992 35 H 8.175087 9.033796 8.953292 7.990148 7.009782 36 H 6.265376 7.323525 7.298467 6.198973 4.910441 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628825 9.735902 9.743092 8.636404 7.371640 43 H 8.471508 9.675031 9.898367 8.962312 7.650771 31 32 33 34 35 31 C 0.000000 32 H 15.060622 0.000000 33 H 13.464576 4.165146 0.000000 34 H 10.099778 5.614566 6.077564 0.000000 35 H 10.073815 8.081595 6.991981 4.187408 0.000000 36 H 8.612397 6.909145 4.890147 3.967742 5.156855 37 H 6.630016 9.733929 9.761036 5.041224 7.628313 38 H 4.579614 11.774444 11.296495 6.840756 8.508289 39 H 2.672858 14.056278 13.178019 9.011572 9.923261 40 H 2.673562 13.262179 11.200342 8.629523 8.180874 41 H 4.594749 10.787910 8.888977 6.301356 6.373145 42 H 11.045013 5.197813 2.576430 4.786302 6.235067 43 H 11.252500 4.795464 3.548620 4.771525 7.305764 36 37 38 39 40 36 H 0.000000 37 H 5.544995 0.000000 38 H 6.629254 2.244675 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507714 6.336551 4.950243 4.296534 0.000000 41 H 4.091370 4.788404 4.289005 4.949190 2.476574 42 H 2.498787 7.480622 8.879441 10.712787 8.882868 43 H 3.189319 6.905932 8.536033 10.559285 9.376602 41 42 43 41 H 0.000000 42 H 6.533327 0.000000 43 H 6.995593 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194829 0.0637208 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8956235302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000016 -0.000020 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2462 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2615 607. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001100 0.000000350 -0.000000492 2 9 0.000000251 0.000001777 -0.000000501 3 9 0.000001089 -0.000000203 0.000000719 4 8 -0.000000710 -0.000000222 0.000000151 5 1 -0.000000498 -0.000000159 -0.000000268 6 7 0.000000758 -0.000000574 0.000000111 7 7 -0.000000042 -0.000000260 -0.000000010 8 7 0.000000139 -0.000000653 0.000000114 9 7 -0.000000146 -0.000000294 -0.000000024 10 7 -0.000000097 -0.000000868 -0.000001413 11 6 0.000000085 -0.000000232 0.000000218 12 6 0.000001006 -0.000000777 0.000001061 13 6 0.000000129 -0.000000904 0.000000581 14 6 0.000000271 0.000000135 -0.000000080 15 6 0.000000189 -0.000000022 -0.000000218 16 6 0.000000416 0.000000848 -0.000000078 17 6 0.000001101 0.000001831 -0.000000000 18 6 0.000001136 0.000000724 0.000000029 19 6 0.000001563 0.000001061 0.000000262 20 6 0.000001596 0.000000228 0.000000319 21 6 -0.000000109 -0.000000542 0.000000450 22 6 -0.000000125 -0.000000153 -0.000000194 23 6 -0.000001108 0.000000177 -0.000000364 24 6 -0.000000801 0.000000021 -0.000000337 25 6 -0.000000678 -0.000000018 -0.000000141 26 6 -0.000001058 0.000000147 -0.000000396 27 6 -0.000000973 0.000000229 -0.000000511 28 6 -0.000000616 -0.000000289 -0.000000116 29 6 -0.000000122 -0.000000408 0.000000174 30 6 -0.000000182 -0.000000340 0.000000005 31 6 -0.000000730 0.000000501 0.000001140 32 1 -0.000000018 0.000000104 -0.000000093 33 1 0.000001165 -0.000000877 0.000000627 34 1 -0.000000190 0.000000997 -0.000000387 35 1 0.000001618 0.000001738 0.000000110 36 1 0.000000381 -0.000000507 0.000000238 37 1 -0.000001684 0.000000217 -0.000000708 38 1 -0.000001566 0.000000143 -0.000000670 39 1 -0.000001458 0.000000130 -0.000000581 40 1 0.000000351 -0.000000438 0.000000257 41 1 0.000000260 -0.000000330 0.000000200 42 1 0.000000624 -0.000001055 0.000000528 43 1 -0.000000118 -0.000001233 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001509 RMS 0.000000132 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 69 DE= 4.55D-13 DEPred=-2.31D-11 R=-1.97D-02 Trust test=-1.97D-02 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00253 0.00288 0.00454 0.00955 Eigenvalues --- 0.01255 0.01535 0.01553 0.01576 0.01826 Eigenvalues --- 0.01889 0.01954 0.01969 0.02077 0.02114 Eigenvalues --- 0.02132 0.02171 0.02176 0.02198 0.02216 Eigenvalues --- 0.02231 0.02235 0.02258 0.02313 0.02431 Eigenvalues --- 0.02481 0.02538 0.02596 0.02633 0.02855 Eigenvalues --- 0.03017 0.03731 0.04484 0.05281 0.05692 Eigenvalues --- 0.05822 0.05894 0.06684 0.06751 0.07519 Eigenvalues --- 0.08314 0.08474 0.09221 0.10290 0.12419 Eigenvalues --- 0.13104 0.14661 0.15746 0.15873 0.15988 Eigenvalues --- 0.15998 0.16001 0.16007 0.16032 0.16089 Eigenvalues --- 0.16559 0.17699 0.19822 0.20463 0.21066 Eigenvalues --- 0.22037 0.22456 0.22903 0.22930 0.24004 Eigenvalues --- 0.24073 0.24349 0.24414 0.24746 0.25004 Eigenvalues --- 0.25541 0.25822 0.26024 0.27060 0.28519 Eigenvalues --- 0.29333 0.30053 0.30551 0.31926 0.32626 Eigenvalues --- 0.33322 0.34263 0.34416 0.34941 0.35159 Eigenvalues --- 0.35240 0.35356 0.35393 0.35456 0.35475 Eigenvalues --- 0.35517 0.35674 0.35727 0.35819 0.35995 Eigenvalues --- 0.36009 0.36291 0.36823 0.40784 0.42385 Eigenvalues --- 0.42761 0.43798 0.44592 0.46119 0.46561 Eigenvalues --- 0.46901 0.47989 0.48439 0.49331 0.49992 Eigenvalues --- 0.51258 0.51358 0.52199 0.52699 0.53423 Eigenvalues --- 0.54840 0.56263 0.57253 0.58777 0.61000 Eigenvalues --- 0.64887 0.67554 1.34301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.15057828D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46350 0.53650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 -0.00000 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-2.49649 -0.00000 -0.00000 -0.00000 -0.00001 -2.49650 D56 0.50365 -0.00000 -0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 -0.00000 -0.00000 -0.00001 1.21946 D58 -2.06357 0.00000 -0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 -0.00000 0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 -0.00000 -0.00000 -2.84122 D68 0.48608 0.00000 -0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 -0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00001 2.75119 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10411 0.00000 0.00001 -0.00002 -0.00001 -0.10412 D76 3.01144 0.00000 0.00001 -0.00002 -0.00001 3.01144 D77 1.23210 -0.00000 0.00001 -0.00002 -0.00001 1.23209 D78 -1.93554 0.00000 0.00001 -0.00001 -0.00001 -1.93555 D79 -2.69911 0.00000 0.00001 -0.00002 -0.00001 -2.69912 D80 0.41644 0.00000 0.00001 -0.00002 -0.00001 0.41643 D81 0.00623 -0.00000 -0.00000 0.00000 -0.00000 0.00623 D82 -3.13551 -0.00000 -0.00000 0.00000 -0.00000 -3.13552 D83 3.14149 0.00000 0.00000 0.00000 0.00001 3.14149 D84 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12853 0.00000 0.00003 0.00001 0.00004 -3.12848 D86 0.01310 0.00000 0.00003 0.00001 0.00005 0.01315 D87 0.01322 0.00000 0.00004 0.00001 0.00005 0.01327 D88 -3.12834 0.00000 0.00004 0.00001 0.00005 -3.12829 D89 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14097 D90 0.00154 0.00000 0.00001 0.00000 0.00001 0.00154 D91 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D92 -3.14009 -0.00000 0.00000 0.00000 0.00001 -3.14008 D93 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D95 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14016 0.00000 -0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 -0.00000 -0.00000 -0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.082570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709302 5.285950 7.306041 2 9 0 -1.132018 7.888734 3.767467 3 9 0 3.824104 9.716036 3.925538 4 8 0 3.137204 5.681925 4.877148 5 1 0 3.382489 5.430044 3.960839 6 7 0 5.340656 7.387221 0.975011 7 7 0 4.515246 5.989796 2.530351 8 7 0 5.004583 7.109614 3.115742 9 7 0 2.011217 7.549464 8.469798 10 7 0 -0.426683 9.364317 15.448294 11 6 0 4.737019 6.207063 1.248195 12 6 0 5.486752 7.928409 2.170752 13 6 0 4.929776 7.268118 4.558654 14 6 0 3.523749 6.994325 5.055545 15 6 0 2.376756 8.047391 4.913029 16 6 0 1.038651 7.524812 4.553888 17 6 0 0.082876 8.355042 4.103116 18 6 0 0.275911 9.786738 4.205993 19 6 0 1.551898 10.216166 4.186354 20 6 0 2.586341 9.399775 4.374129 21 6 0 3.027462 7.622839 6.287170 22 6 0 2.277740 6.933959 7.357444 23 6 0 1.070665 5.488976 8.885060 24 6 0 1.324031 6.746139 9.352987 25 6 0 0.940336 7.292943 10.667594 26 6 0 0.255292 6.518282 11.610233 27 6 0 -0.098474 7.045810 12.839124 28 6 0 0.231108 8.369207 13.147892 29 6 0 0.915522 9.152964 12.215281 30 6 0 1.264274 8.615013 10.988366 31 6 0 -0.132967 8.920103 14.420733 32 1 0 4.453446 5.489516 0.491693 33 1 0 5.923016 8.890448 2.394969 34 1 0 0.834128 6.469425 4.670629 35 1 0 -0.580788 10.405281 4.467059 36 1 0 3.631531 8.428678 6.690244 37 1 0 0.555307 4.676043 9.373818 38 1 0 -0.007077 5.490404 11.388541 39 1 0 -0.628964 6.437809 13.562608 40 1 0 1.170726 10.178729 12.454982 41 1 0 1.794257 9.215666 10.260185 42 1 0 5.267045 8.269188 4.807796 43 1 0 5.591556 6.537634 5.030706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231547 0.000000 3 F 5.960356 5.284616 0.000000 4 O 2.845210 4.932307 4.201362 0.000000 5 H 3.743086 5.144252 4.308828 0.981443 0.000000 6 N 7.594998 7.067166 4.053261 4.794778 4.071870 7 N 5.583541 6.085065 4.038452 2.738838 1.908600 8 N 5.634113 6.220100 2.973674 2.937337 2.483210 9 N 2.563002 5.666299 5.350784 4.202700 5.167498 10 N 9.353705 11.794769 12.286855 11.747785 12.725955 11 C 6.834692 6.604570 4.507158 4.000559 3.130008 12 C 6.900935 6.808759 3.006541 4.229852 3.724804 13 C 4.674246 6.144631 2.759647 2.414697 2.475883 14 C 3.357900 4.912767 2.962236 1.379723 1.914500 15 C 3.714506 3.694453 2.419573 2.484954 2.961194 16 C 3.610626 2.337243 3.599310 2.811521 3.198959 17 C 4.724756 1.343901 3.985051 4.132021 4.411724 18 C 5.649955 2.403536 3.559962 5.048458 5.356464 19 C 5.836458 3.577123 2.341170 4.852806 5.129219 20 C 5.127266 4.059246 1.353999 3.791950 4.069819 21 C 2.869963 4.870409 3.254754 2.401531 3.216553 22 C 1.744046 5.042418 4.680724 2.908287 3.875455 23 C 1.715336 6.066334 7.074343 4.513444 5.440217 24 C 2.543732 6.207716 6.672920 4.945027 5.919850 25 C 3.989908 7.229203 7.722876 6.399287 7.376657 26 C 4.707320 8.081568 9.056301 7.371523 8.335278 27 C 6.081132 9.169170 10.097957 8.701889 9.672215 28 C 6.768956 9.491119 9.988763 9.169084 10.147504 29 C 6.299565 8.783863 8.803223 8.416186 9.385195 30 C 4.983998 7.642714 7.592663 7.032629 8.001063 31 C 8.198772 10.749600 11.244600 10.595274 11.573605 32 H 7.348952 6.905386 5.481865 4.582764 3.631179 33 H 7.407186 7.256768 2.725742 4.921034 4.569532 34 H 3.018598 2.587638 4.476115 2.442737 2.842228 35 H 6.285847 2.669511 4.491255 6.025091 6.380972 36 H 3.735092 5.614763 3.055810 3.328113 4.062448 37 H 2.445280 6.678295 8.109890 5.281859 6.153196 38 H 4.433347 8.068348 9.393100 7.233355 8.164776 39 H 6.777824 9.914788 11.110792 9.496978 10.454727 40 H 7.123268 9.274676 8.944602 9.028392 9.979598 41 H 4.916996 7.244254 6.670712 6.577835 7.518987 42 H 5.272425 6.494231 2.225719 3.351859 3.511357 43 H 4.670734 6.973356 3.800990 2.603778 2.692833 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202641 6.631723 6.149766 0.000000 10 N 15.705000 14.236689 13.662876 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834768 15.436156 12 C 1.320615 2.198035 1.340119 7.204230 14.605605 13 C 3.609086 2.433096 1.453518 4.888168 12.315436 14 C 4.484002 2.892878 2.443153 3.775322 11.368026 15 C 4.972777 3.805783 3.318906 3.610008 10.981138 16 C 5.597726 4.305541 4.239017 4.034952 11.145361 17 C 6.194027 5.264397 5.171963 4.841009 11.401376 18 C 6.469047 5.932664 5.542200 5.118272 11.272152 19 C 5.715798 5.420884 4.766331 5.066573 11.466112 20 C 4.815665 4.329913 3.560375 4.530886 11.476790 21 C 5.798743 4.358213 3.772315 2.408734 9.944348 22 C 7.093824 5.403582 5.045648 1.298928 8.870311 23 C 9.187221 7.245570 7.168487 2.302758 7.767649 24 C 9.313149 7.569958 7.251332 1.377527 6.860949 25 C 10.645086 8.982922 8.578006 2.458231 5.386504 26 C 11.820488 10.043443 9.749965 3.742852 4.826564 27 C 13.055951 11.343384 10.981321 4.878061 3.505848 28 C 13.238233 11.693914 11.181086 5.072015 2.591290 29 C 12.208330 10.805624 10.183188 4.219053 3.506930 30 C 10.880793 9.433907 8.845019 2.834873 4.828224 31 C 14.597867 13.098617 12.548909 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594069 16.202767 33 H 2.148282 3.227062 2.129413 7.348738 14.523516 34 H 5.899893 4.285028 4.496689 4.121372 11.230677 35 H 7.507768 7.015476 6.624488 5.558426 11.031540 36 H 6.055546 4.902429 4.049972 2.562273 9.697833 37 H 10.039422 8.014992 8.054926 3.345665 7.735857 38 H 11.859079 9.958329 9.807027 4.102719 5.627155 39 H 13.963715 12.180898 11.888026 5.843205 3.487289 40 H 12.528790 11.279684 10.551745 4.847799 3.489255 41 H 10.106167 8.806835 8.110777 2.455358 5.645454 42 H 3.933640 3.308714 2.067981 4.952643 12.117675 43 H 4.151315 2.776751 2.082976 5.066555 12.358620 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612191 1.516171 0.000000 15 C 4.731665 4.148050 2.692723 1.563602 0.000000 16 C 5.132445 5.062394 3.899586 2.590132 1.480741 17 C 5.867319 5.754818 4.988122 3.820770 2.452039 18 C 6.439264 5.894783 5.303421 4.366664 2.817584 19 C 5.903446 4.977908 4.498850 3.876073 2.431467 20 C 4.958859 3.928380 3.173279 2.670066 1.470810 21 C 5.506204 4.804829 2.594686 1.469092 1.578584 22 C 6.625659 6.179681 3.870166 2.618190 2.687880 23 C 8.501736 8.398488 6.064312 4.790500 4.901876 24 C 8.810605 8.385137 6.021586 4.834084 4.744968 25 C 10.213668 9.657642 7.296259 6.185329 5.978922 26 C 11.294006 10.883953 8.493399 7.339848 7.189668 27 C 12.587102 12.074266 9.690145 8.585293 8.363786 28 C 12.906623 12.178412 9.852152 8.844087 8.515888 29 C 11.981617 11.103524 8.848210 7.919874 7.528638 30 C 10.617397 9.800565 7.522715 6.552117 6.202382 31 C 14.303605 13.513946 11.208078 10.236549 9.872020 32 H 1.080547 3.136106 4.464358 4.894643 5.513944 33 H 3.149958 1.079869 2.880974 4.053446 4.430274 34 H 5.197543 5.479502 4.174301 2.767263 2.220008 35 H 7.501012 6.944275 6.341648 5.369186 3.808622 36 H 5.981102 4.911001 2.752457 2.177437 2.208695 37 H 9.265878 9.315643 7.002902 5.730058 5.880672 38 H 11.218140 11.004257 8.612789 7.405090 7.358879 39 H 13.434723 13.015308 10.614150 9.482872 9.297328 40 H 12.413084 11.377936 9.217056 8.392188 7.929576 41 H 9.946230 8.985014 6.792045 5.917244 5.504203 42 H 4.147776 2.668034 1.085340 2.173876 2.900696 43 H 3.891903 3.181915 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639933 3.738557 4.072443 3.649118 2.647984 22 C 3.121598 4.174633 4.698650 4.621205 3.882738 23 C 4.785886 5.661895 6.402816 6.682495 6.159556 24 C 4.870228 5.629404 6.069213 6.227929 5.781371 25 C 6.118891 6.704899 6.957928 7.136225 6.837820 26 C 7.170687 7.730474 8.093577 8.394611 8.130067 27 C 8.376612 8.835430 9.065528 9.361907 9.187248 28 C 8.673064 9.046002 9.053671 9.244723 9.142654 29 C 7.833453 8.193730 8.059743 8.123979 8.020986 30 C 6.530081 6.990705 6.953444 6.993839 6.790571 31 C 10.033651 10.335333 10.259588 10.452801 10.419164 32 H 5.683721 6.352598 7.050812 6.664137 5.818034 33 H 5.512069 6.108327 5.997744 4.906451 3.912785 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479083 4.392222 4.390446 3.713415 2.720265 37 H 5.619682 6.445039 7.273491 7.654798 7.171864 38 H 7.207277 7.828899 8.374220 8.754126 8.438660 39 H 9.226025 9.678041 9.978996 10.341482 10.175440 40 H 8.335947 8.617594 8.306634 8.277494 8.240809 41 H 5.999312 6.448178 6.267753 6.160451 5.941965 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615178 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446218 6.306975 5.212708 4.269676 2.795215 29 C 6.476424 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821907 7.723104 6.623068 5.703596 4.229147 32 H 6.338143 7.345655 9.049410 9.481291 10.915276 33 H 5.014010 6.460808 8.788436 8.611779 9.788536 34 H 2.958764 3.085252 4.333434 4.716042 6.054176 35 H 4.906553 5.345613 6.812935 6.394525 7.102612 36 H 1.084779 2.124169 4.474048 3.904574 4.934748 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737188 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760805 4.149637 6.477906 6.206916 7.349197 43 H 3.054660 4.068434 6.032759 6.077611 7.347029 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929157 13.251456 13.649181 12.782029 11.407002 33 H 11.075710 12.195958 12.177638 11.026442 9.778866 34 H 6.963874 8.241739 8.708432 8.008107 6.685983 35 H 8.175128 9.033833 8.953303 7.990130 7.009762 36 H 6.265372 7.323523 7.298468 6.198978 4.910446 37 H 2.912973 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628817 9.735896 9.743094 8.636414 7.371650 43 H 8.471497 9.675023 9.898372 8.962330 7.650790 31 32 33 34 35 31 C 0.000000 32 H 15.060620 0.000000 33 H 13.464576 4.165145 0.000000 34 H 10.099783 5.614552 6.077562 0.000000 35 H 10.073824 8.081571 6.991976 4.187408 0.000000 36 H 8.612398 6.909143 4.890145 3.967743 5.156854 37 H 6.630016 9.733929 9.761036 5.041224 7.628313 38 H 4.579614 11.774445 11.296487 6.840793 8.508353 39 H 2.672859 14.056278 13.178013 9.011599 9.923314 40 H 2.673562 13.262174 11.200348 8.629507 8.180834 41 H 4.594748 10.787906 8.888984 6.301334 6.373094 42 H 11.045016 5.197814 2.576430 4.786305 6.235073 43 H 11.252507 4.795465 3.548621 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327350 4.695985 2.451711 0.000000 40 H 6.507722 6.336551 4.950243 4.296534 0.000000 41 H 4.091381 4.788405 4.289005 4.949190 2.476574 42 H 2.498791 7.480623 8.879426 10.712777 8.882884 43 H 3.189328 6.905935 8.536008 10.559269 9.376630 41 42 43 41 H 0.000000 42 H 6.533347 0.000000 43 H 6.995626 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194832 0.0637208 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8958980885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000028 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3174 1122. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2761 1240. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001083 0.000000075 -0.000000405 2 9 0.000000448 0.000001928 -0.000000441 3 9 0.000001179 -0.000000277 0.000000614 4 8 -0.000000504 -0.000000080 -0.000000195 5 1 -0.000000534 -0.000000050 -0.000000165 6 7 0.000000720 -0.000000520 0.000000421 7 7 -0.000000188 -0.000000455 -0.000000113 8 7 0.000000193 -0.000000735 0.000000467 9 7 -0.000000288 -0.000000151 0.000000013 10 7 -0.000000477 -0.000000167 0.000000062 11 6 0.000000214 -0.000000115 0.000000254 12 6 0.000000992 -0.000000616 0.000000257 13 6 0.000000175 -0.000000781 0.000000561 14 6 -0.000000114 -0.000000413 0.000000092 15 6 0.000000526 0.000000379 0.000000178 16 6 0.000000406 0.000000860 -0.000000113 17 6 0.000000798 0.000001205 -0.000000145 18 6 0.000001401 0.000001465 0.000000057 19 6 0.000001572 0.000000660 0.000000326 20 6 0.000001316 0.000000187 0.000000275 21 6 0.000000127 -0.000000211 -0.000000034 22 6 -0.000000310 -0.000000125 -0.000000087 23 6 -0.000001139 0.000000184 -0.000000494 24 6 -0.000000738 -0.000000043 -0.000000269 25 6 -0.000000661 -0.000000068 -0.000000193 26 6 -0.000001112 0.000000096 -0.000000463 27 6 -0.000001083 0.000000093 -0.000000387 28 6 -0.000000565 -0.000000151 -0.000000096 29 6 -0.000000060 -0.000000297 0.000000128 30 6 -0.000000126 -0.000000306 0.000000034 31 6 -0.000000382 -0.000000313 -0.000000353 32 1 -0.000000024 0.000000051 0.000000010 33 1 0.000001204 -0.000000886 0.000000783 34 1 -0.000000197 0.000000978 -0.000000382 35 1 0.000001541 0.000001620 0.000000097 36 1 0.000000379 -0.000000642 0.000000362 37 1 -0.000001634 0.000000319 -0.000000701 38 1 -0.000001580 0.000000244 -0.000000658 39 1 -0.000001469 0.000000172 -0.000000604 40 1 0.000000380 -0.000000478 0.000000279 41 1 0.000000273 -0.000000383 0.000000219 42 1 0.000000575 -0.000001030 0.000000525 43 1 -0.000000152 -0.000001223 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000650 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 0.000000047 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 70 DE= -3.96D-11 DEPred=-2.08D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00215 0.00334 0.00500 0.00987 Eigenvalues --- 0.01285 0.01553 0.01562 0.01602 0.01826 Eigenvalues --- 0.01892 0.01956 0.01966 0.02082 0.02114 Eigenvalues --- 0.02131 0.02171 0.02183 0.02213 0.02223 Eigenvalues --- 0.02233 0.02235 0.02261 0.02314 0.02434 Eigenvalues --- 0.02485 0.02540 0.02596 0.02639 0.02849 Eigenvalues --- 0.03044 0.03754 0.04320 0.05295 0.05684 Eigenvalues --- 0.05824 0.05899 0.06683 0.06733 0.07518 Eigenvalues --- 0.08385 0.08469 0.09253 0.10385 0.12448 Eigenvalues --- 0.13103 0.14649 0.15779 0.15876 0.15982 Eigenvalues --- 0.16001 0.16001 0.16007 0.16032 0.16094 Eigenvalues --- 0.16638 0.17683 0.19850 0.20487 0.21113 Eigenvalues --- 0.22051 0.22498 0.22929 0.22943 0.24019 Eigenvalues --- 0.24071 0.24340 0.24453 0.24768 0.25004 Eigenvalues --- 0.25541 0.25839 0.26069 0.27314 0.28534 Eigenvalues --- 0.29384 0.29991 0.30717 0.32025 0.32635 Eigenvalues --- 0.33318 0.34260 0.34425 0.34949 0.35161 Eigenvalues --- 0.35193 0.35358 0.35392 0.35457 0.35475 Eigenvalues --- 0.35528 0.35700 0.35708 0.35829 0.35993 Eigenvalues --- 0.36023 0.36323 0.36810 0.40752 0.42420 Eigenvalues --- 0.42766 0.44223 0.44723 0.46121 0.46584 Eigenvalues --- 0.46911 0.48124 0.48469 0.49775 0.50116 Eigenvalues --- 0.51335 0.51415 0.52260 0.52744 0.53787 Eigenvalues --- 0.55081 0.56351 0.57512 0.58791 0.61186 Eigenvalues --- 0.64899 0.67519 1.32985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.38395922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56491 0.43509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 0.00000 0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 0.00000 2.61412 R40 2.04799 -0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 -0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 -0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 -0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 0.00000 -0.00000 1.96006 A19 1.87474 0.00000 -0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 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0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A60 2.07403 0.00000 -0.00000 0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 0.00000 2.10110 A63 2.07316 0.00000 -0.00000 0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 -0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 -0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 -0.00000 0.00000 2.09314 A68 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A71 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A72 2.09955 0.00000 0.00000 -0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 0.00000 2.10867 A74 2.07562 0.00000 -0.00000 0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 0.00000 -0.00000 0.00000 0.00000 3.12702 D3 -0.00878 -0.00000 -0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 0.00000 -0.00000 0.00000 3.13853 D5 -0.81119 0.00000 0.00000 -0.00001 -0.00001 -0.81120 D6 1.74058 0.00000 0.00000 -0.00001 -0.00001 1.74057 D7 2.96188 -0.00000 0.00000 -0.00001 -0.00001 2.96188 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 -0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 -0.00000 0.00000 0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 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D73 2.75119 -0.00000 -0.00000 0.00000 -0.00000 2.75119 D74 -0.24384 0.00000 -0.00000 0.00000 0.00000 -0.24384 D75 -0.10412 0.00000 0.00000 0.00001 0.00001 -0.10410 D76 3.01144 0.00000 0.00000 0.00001 0.00001 3.01145 D77 1.23209 -0.00000 0.00000 0.00001 0.00001 1.23210 D78 -1.93555 0.00000 0.00000 0.00001 0.00001 -1.93553 D79 -2.69912 -0.00000 0.00000 0.00001 0.00001 -2.69911 D80 0.41643 0.00000 0.00000 0.00001 0.00001 0.41645 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D83 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D84 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12848 -0.00000 -0.00002 -0.00001 -0.00002 -3.12851 D86 0.01315 -0.00000 -0.00002 -0.00000 -0.00002 0.01312 D87 0.01327 -0.00000 -0.00002 -0.00000 -0.00002 0.01324 D88 -3.12829 -0.00000 -0.00002 -0.00000 -0.00002 -3.12831 D89 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D90 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D91 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 D105 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000018 0.000004 NO Predicted change in Energy=-1.280509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709334 5.285940 7.306052 2 9 0 -1.132022 7.888728 3.767499 3 9 0 3.824101 9.716033 3.925532 4 8 0 3.137211 5.681923 4.877148 5 1 0 3.382486 5.430045 3.960835 6 7 0 5.340650 7.387226 0.975002 7 7 0 4.515225 5.989807 2.530339 8 7 0 5.004577 7.109618 3.115732 9 7 0 2.011227 7.549462 8.469799 10 7 0 -0.426717 9.364329 15.448277 11 6 0 4.736998 6.207076 1.248183 12 6 0 5.486756 7.928409 2.170744 13 6 0 4.929779 7.268118 4.558646 14 6 0 3.523755 6.994323 5.055544 15 6 0 2.376761 8.047388 4.913035 16 6 0 1.038654 7.524808 4.553905 17 6 0 0.082875 8.355037 4.103138 18 6 0 0.275910 9.786733 4.206012 19 6 0 1.551896 10.216161 4.186363 20 6 0 2.586341 9.399771 4.374131 21 6 0 3.027475 7.622835 6.287173 22 6 0 2.277758 6.933954 7.357449 23 6 0 1.070692 5.488968 8.885069 24 6 0 1.324045 6.746135 9.352991 25 6 0 0.940341 7.292943 10.667593 26 6 0 0.255275 6.518290 11.610222 27 6 0 -0.098501 7.045820 12.839109 28 6 0 0.231093 8.369213 13.147883 29 6 0 0.915528 9.152963 12.215281 30 6 0 1.264289 8.615009 10.988371 31 6 0 -0.132992 8.920111 14.420720 32 1 0 4.453415 5.489534 0.491680 33 1 0 5.923031 8.890442 2.394963 34 1 0 0.834132 6.469421 4.670650 35 1 0 -0.580787 10.405276 4.467083 36 1 0 3.631546 8.428675 6.690244 37 1 0 0.555342 4.676032 9.373830 38 1 0 -0.007106 5.490415 11.388525 39 1 0 -0.629008 6.437825 13.562585 40 1 0 1.170741 10.178725 12.454987 41 1 0 1.794288 9.215656 10.260196 42 1 0 5.267048 8.269188 4.807787 43 1 0 5.591562 6.537633 5.030692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231555 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144247 4.308823 0.981443 0.000000 6 N 7.595002 7.067180 4.053257 4.794783 4.071875 7 N 5.583536 6.085052 4.038437 2.738836 1.908599 8 N 5.634110 6.220101 2.973668 2.937338 2.483212 9 N 2.563002 5.666281 5.350786 4.202700 5.167498 10 N 9.353705 11.794721 12.286855 11.747786 12.725955 11 C 6.834692 6.604567 4.507146 4.000561 3.130010 12 C 6.900938 6.808775 3.006543 4.229856 3.724809 13 C 4.674242 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714509 3.694453 2.419573 2.484954 2.961190 16 C 3.610631 2.337243 3.599310 2.811522 3.198954 17 C 4.724763 1.343901 3.985051 4.132021 4.411718 18 C 5.649964 2.403536 3.559962 5.048459 5.356459 19 C 5.836465 3.577123 2.341170 4.852806 5.129213 20 C 5.127271 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042413 4.680726 2.908287 3.875455 23 C 1.715336 6.066326 7.074344 4.513443 5.440215 24 C 2.543732 6.207696 6.672922 4.945027 5.919849 25 C 3.989908 7.229173 7.722877 6.399288 7.376656 26 C 4.707320 8.081522 9.056299 7.371524 8.335277 27 C 6.081132 9.169121 10.097955 8.701889 9.672215 28 C 6.768956 9.491078 9.988764 9.169085 10.147504 29 C 6.299566 8.783836 8.803226 8.416187 9.385195 30 C 4.983998 7.642694 7.592667 7.032630 8.001063 31 C 8.198772 10.749554 11.244601 10.595275 11.573605 32 H 7.348952 6.905376 5.481849 4.582765 3.631180 33 H 7.407190 7.256794 2.725757 4.921039 4.569537 34 H 3.018601 2.587638 4.476115 2.442738 2.842226 35 H 6.285857 2.669511 4.491255 6.025092 6.380967 36 H 3.735090 5.614763 3.055815 3.328113 4.062448 37 H 2.445280 6.678290 8.109892 5.281857 6.153194 38 H 4.433347 8.068295 9.393096 7.233356 8.164775 39 H 6.777823 9.914729 11.110789 9.496979 10.454726 40 H 7.123268 9.274656 8.944608 9.028393 9.979598 41 H 4.916996 7.244249 6.670719 6.577836 7.518987 42 H 5.272420 6.494232 2.225721 3.351859 3.511358 43 H 4.670727 6.973356 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149767 0.000000 10 N 15.705005 14.236689 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605613 13 C 3.609086 2.433097 1.453518 4.888172 12.315447 14 C 4.484005 2.892874 2.443153 3.775323 11.368028 15 C 4.972782 3.805773 3.318905 3.610002 10.981127 16 C 5.597736 4.305530 4.239017 4.034939 11.145335 17 C 6.194037 5.264383 5.171962 4.840994 11.401340 18 C 6.469054 5.932648 5.542197 5.118260 11.272118 19 C 5.715801 5.420867 4.766326 5.066566 11.466091 20 C 4.815666 4.329898 3.560370 4.530882 11.476780 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045647 1.298928 8.870311 23 C 9.187224 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982920 8.578008 2.458231 5.386504 26 C 11.820491 10.043443 9.749969 3.742852 4.826564 27 C 13.055955 11.343384 10.981326 4.878061 3.505847 28 C 13.238237 11.693913 11.181090 5.072015 2.591290 29 C 12.208334 10.805622 10.183191 4.219053 3.506930 30 C 10.880797 9.433905 8.845021 2.834874 4.828224 31 C 14.597871 13.098616 12.548914 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202763 33 H 2.148282 3.227062 2.129413 7.348746 14.523528 34 H 5.899906 4.285021 4.496691 4.121357 11.230650 35 H 7.507775 7.015460 6.624485 5.558412 11.031498 36 H 6.055547 4.902425 4.049971 2.562277 9.697839 37 H 10.039426 8.014989 8.054925 3.345665 7.735857 38 H 11.859083 9.958329 9.807032 4.102719 5.627154 39 H 13.963719 12.180899 11.888033 5.843205 3.487288 40 H 12.528794 11.279682 10.551748 4.847799 3.489255 41 H 10.106170 8.806832 8.110778 2.455358 5.645454 42 H 3.933640 3.308714 2.067981 4.952646 12.117686 43 H 4.151312 2.776757 2.082976 5.066563 12.358639 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612196 1.516171 0.000000 15 C 4.731661 4.148058 2.692723 1.563602 0.000000 16 C 5.132443 5.062406 3.899586 2.590132 1.480741 17 C 5.867314 5.754832 4.988122 3.820769 2.452039 18 C 6.439255 5.894794 5.303421 4.366664 2.817584 19 C 5.903435 4.977916 4.498849 3.876073 2.431467 20 C 4.958849 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687879 23 C 8.501736 8.398491 6.064311 4.790498 4.901875 24 C 8.810604 8.385142 6.021589 4.834084 4.744963 25 C 10.213668 9.657648 7.296265 6.185330 5.978915 26 C 11.294006 10.883960 8.493408 7.339849 7.189656 27 C 12.587101 12.074273 9.690155 8.585294 8.363773 28 C 12.906622 12.178419 9.852161 8.844089 8.515878 29 C 11.981617 11.103531 8.848216 7.919875 7.528632 30 C 10.617397 9.800571 7.522719 6.552118 6.202377 31 C 14.303604 13.513954 11.208088 10.236551 9.872009 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430289 34 H 5.197545 5.479515 4.174301 2.767262 2.220008 35 H 7.501003 6.944287 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265877 9.315645 7.002900 5.730056 5.880671 38 H 11.218140 11.004264 8.612799 7.405091 7.358865 39 H 13.434723 13.015316 10.614162 9.482873 9.297314 40 H 12.413084 11.377942 9.217061 8.392190 7.929572 41 H 9.946230 8.985019 6.792046 5.917245 5.504203 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649119 2.647986 22 C 3.121593 4.174629 4.698648 4.621205 3.882739 23 C 4.785881 5.661890 6.402815 6.682496 6.159556 24 C 4.870216 5.629389 6.069202 6.227924 5.781368 25 C 6.118873 6.704876 6.957909 7.136214 6.837814 26 C 7.170661 7.730439 8.093546 8.394592 8.130057 27 C 8.376584 8.835392 9.065493 9.361885 9.187236 28 C 8.673041 9.045971 9.053642 9.244706 9.142645 29 C 7.833437 8.193709 8.059726 8.123970 8.020983 30 C 6.530069 6.990691 6.953433 6.993834 6.790570 31 C 10.033627 10.335299 10.259556 10.452782 10.419154 32 H 5.683714 6.352587 7.050796 6.664120 5.818020 33 H 5.512089 6.108351 5.997768 4.906472 3.912803 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392222 4.390447 3.713418 2.720268 37 H 5.619679 6.445037 7.273492 7.654800 7.171866 38 H 7.207246 7.828858 8.374183 8.754102 8.438646 39 H 9.225993 9.677997 9.978954 10.341456 10.175425 40 H 8.335935 8.617579 8.306622 8.277489 8.240808 41 H 5.999309 6.448176 6.267755 6.160455 5.941970 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014017 6.460814 8.788441 8.611787 9.788545 34 H 2.958761 3.085245 4.333426 4.716026 6.054156 35 H 4.906553 5.345612 6.812934 6.394512 7.102589 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206918 7.349202 43 H 3.054660 4.068435 6.032760 6.077618 7.347041 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649177 12.782026 11.407000 33 H 11.075720 12.195969 12.177649 11.026453 9.778875 34 H 6.963845 8.241709 8.708407 8.008089 6.685969 35 H 8.175091 9.033791 8.953268 7.990108 7.009747 36 H 6.265378 7.323529 7.298474 6.198982 4.910450 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628826 9.735906 9.743103 8.636420 7.371654 43 H 8.471514 9.675043 9.898389 8.962342 7.650799 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099756 5.614551 6.077581 0.000000 35 H 10.073784 8.081555 6.992000 4.187408 0.000000 36 H 8.612404 6.909140 4.890151 3.967741 5.156855 37 H 6.630016 9.733928 9.761041 5.041217 7.628315 38 H 4.579614 11.774442 11.296498 6.840759 8.508309 39 H 2.672858 14.056274 13.178024 9.011565 9.923263 40 H 2.673562 13.262171 11.200358 8.629493 8.180818 41 H 4.594748 10.787903 8.888992 6.301328 6.373095 42 H 11.045026 5.197813 2.576430 4.786305 6.235073 43 H 11.252526 4.795469 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629253 2.244675 0.000000 39 H 8.327357 4.695984 2.451711 0.000000 40 H 6.507725 6.336550 4.950243 4.296534 0.000000 41 H 4.091382 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879436 10.712789 8.882889 43 H 3.189329 6.905934 8.536029 10.559292 9.376639 41 42 43 41 H 0.000000 42 H 6.533347 0.000000 43 H 6.995628 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194841 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964253296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000036 -0.000023 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2225 2140. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1146 253. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001086 0.000000208 -0.000000442 2 9 0.000000558 0.000001958 -0.000000435 3 9 0.000001444 -0.000000248 0.000000563 4 8 -0.000000569 -0.000000056 -0.000000117 5 1 -0.000000536 -0.000000113 -0.000000239 6 7 0.000000742 -0.000000372 0.000000419 7 7 0.000000056 -0.000000249 0.000000219 8 7 0.000000393 -0.000000520 0.000000186 9 7 -0.000000152 -0.000000207 -0.000000071 10 7 -0.000000372 -0.000000265 -0.000000119 11 6 0.000000157 -0.000000350 0.000000043 12 6 0.000000676 -0.000000739 0.000000764 13 6 0.000000207 -0.000000877 0.000000187 14 6 0.000000064 -0.000000274 0.000000080 15 6 0.000000388 0.000000168 0.000000108 16 6 0.000000231 0.000000916 -0.000000204 17 6 0.000000890 0.000001414 -0.000000145 18 6 0.000001288 0.000001209 0.000000081 19 6 0.000001470 0.000000695 0.000000340 20 6 0.000001140 0.000000223 0.000000438 21 6 0.000000091 -0.000000298 0.000000183 22 6 -0.000000419 -0.000000121 -0.000000119 23 6 -0.000001279 0.000000132 -0.000000525 24 6 -0.000000700 -0.000000025 -0.000000207 25 6 -0.000000664 -0.000000062 -0.000000237 26 6 -0.000001136 0.000000051 -0.000000402 27 6 -0.000001027 -0.000000027 -0.000000410 28 6 -0.000000506 -0.000000159 -0.000000176 29 6 -0.000000083 -0.000000293 0.000000010 30 6 -0.000000143 -0.000000207 0.000000029 31 6 -0.000000536 -0.000000135 0.000000025 32 1 0.000000002 -0.000000005 -0.000000035 33 1 0.000001182 -0.000000953 0.000000705 34 1 -0.000000172 0.000000973 -0.000000377 35 1 0.000001613 0.000001596 0.000000058 36 1 0.000000419 -0.000000608 0.000000341 37 1 -0.000001631 0.000000308 -0.000000684 38 1 -0.000001509 0.000000222 -0.000000622 39 1 -0.000001397 0.000000135 -0.000000547 40 1 0.000000334 -0.000000434 0.000000270 41 1 0.000000202 -0.000000364 0.000000191 42 1 0.000000596 -0.000001050 0.000000548 43 1 -0.000000223 -0.000001192 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000070 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 71 DE= 1.82D-11 DEPred=-1.28D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00224 0.00342 0.00414 0.00950 Eigenvalues --- 0.01261 0.01514 0.01533 0.01583 0.01827 Eigenvalues --- 0.01887 0.01955 0.01978 0.02081 0.02111 Eigenvalues --- 0.02131 0.02162 0.02171 0.02187 0.02215 Eigenvalues --- 0.02232 0.02235 0.02256 0.02317 0.02434 Eigenvalues --- 0.02478 0.02538 0.02592 0.02636 0.02866 Eigenvalues --- 0.02978 0.03706 0.04689 0.05329 0.05712 Eigenvalues --- 0.05827 0.05885 0.06687 0.06717 0.07525 Eigenvalues --- 0.08231 0.08510 0.09196 0.10182 0.12479 Eigenvalues --- 0.12975 0.14489 0.15720 0.15872 0.15981 Eigenvalues --- 0.15992 0.16001 0.16007 0.16026 0.16088 Eigenvalues --- 0.16550 0.17675 0.19557 0.20388 0.21099 Eigenvalues --- 0.22020 0.22344 0.22866 0.22974 0.24018 Eigenvalues --- 0.24058 0.24355 0.24403 0.24749 0.25006 Eigenvalues --- 0.25570 0.25817 0.25970 0.26903 0.28513 Eigenvalues --- 0.29327 0.30136 0.30493 0.31891 0.32611 Eigenvalues --- 0.33341 0.34266 0.34422 0.34950 0.35134 Eigenvalues --- 0.35168 0.35352 0.35380 0.35451 0.35474 Eigenvalues --- 0.35484 0.35657 0.35766 0.35821 0.36007 Eigenvalues --- 0.36015 0.36314 0.36834 0.40812 0.42393 Eigenvalues --- 0.42764 0.43766 0.44156 0.46113 0.46503 Eigenvalues --- 0.46905 0.48041 0.48456 0.49266 0.49905 Eigenvalues --- 0.51224 0.51387 0.52208 0.52727 0.53484 Eigenvalues --- 0.54724 0.56306 0.57187 0.58797 0.60939 Eigenvalues --- 0.64885 0.67594 1.33591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.15001851D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29551 0.70449 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 3.29577 -0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 0.00000 2.53955 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 -0.00000 0.00000 -0.00000 2.79151 R33 2.04994 0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 -0.00000 0.00000 2.57974 R35 2.03997 0.00000 -0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R39 2.61412 0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 0.00000 2.15889 A11 2.12582 0.00000 -0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 0.00000 1.96006 A19 1.87474 0.00000 -0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 -0.00000 0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 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2.08838 -0.00000 -0.00000 0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 0.00000 2.10893 A62 2.10110 0.00000 -0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 -0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 -0.00000 0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 0.00000 -0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 -0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 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2.67858 D73 2.75119 -0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 -0.00000 -0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10410 -0.00000 -0.00001 0.00000 -0.00001 -0.10411 D76 3.01145 -0.00000 -0.00001 0.00000 -0.00001 3.01144 D77 1.23210 0.00000 -0.00001 0.00000 -0.00001 1.23209 D78 -1.93553 -0.00000 -0.00001 0.00000 -0.00001 -1.93554 D79 -2.69911 0.00000 -0.00001 0.00000 -0.00001 -2.69911 D80 0.41645 -0.00000 -0.00001 0.00000 -0.00001 0.41644 D81 0.00623 -0.00000 0.00000 -0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 -0.00000 0.00000 -3.13552 D83 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12851 0.00000 0.00002 -0.00000 0.00002 -3.12849 D86 0.01312 0.00000 0.00002 -0.00000 0.00002 0.01314 D87 0.01324 0.00000 0.00002 -0.00000 0.00002 0.01326 D88 -3.12831 0.00000 0.00002 -0.00000 0.00002 -3.12830 D89 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D90 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 D91 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D92 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 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 0.000012 0.000004 NO Predicted change in Energy=-2.040952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709315 5.285947 7.306045 2 9 0 -1.132020 7.888734 3.767480 3 9 0 3.824103 9.716035 3.925534 4 8 0 3.137205 5.681925 4.877147 5 1 0 3.382487 5.430045 3.960837 6 7 0 5.340655 7.387221 0.975008 7 7 0 4.515238 5.989799 2.530347 8 7 0 5.004580 7.109615 3.115738 9 7 0 2.011220 7.549464 8.469798 10 7 0 -0.426696 9.364321 15.448288 11 6 0 4.737012 6.207066 1.248191 12 6 0 5.486754 7.928408 2.170749 13 6 0 4.929777 7.268118 4.558651 14 6 0 3.523750 6.994324 5.055544 15 6 0 2.376758 8.047391 4.913032 16 6 0 1.038652 7.524812 4.553895 17 6 0 0.082875 8.355042 4.103124 18 6 0 0.275911 9.786738 4.206000 19 6 0 1.551898 10.216165 4.186357 20 6 0 2.586341 9.399774 4.374129 21 6 0 3.027467 7.622838 6.287171 22 6 0 2.277746 6.933957 7.357445 23 6 0 1.070676 5.488973 8.885064 24 6 0 1.324036 6.746138 9.352988 25 6 0 0.940338 7.292943 10.667594 26 6 0 0.255287 6.518284 11.610230 27 6 0 -0.098482 7.045813 12.839119 28 6 0 0.231102 8.369209 13.147889 29 6 0 0.915522 9.152964 12.215281 30 6 0 1.264277 8.615012 10.988367 31 6 0 -0.132976 8.920105 14.420728 32 1 0 4.453437 5.489520 0.491689 33 1 0 5.923021 8.890445 2.394967 34 1 0 0.834128 6.469425 4.670638 35 1 0 -0.580787 10.405281 4.467068 36 1 0 3.631537 8.428677 6.690244 37 1 0 0.555321 4.676038 9.373823 38 1 0 -0.007085 5.490407 11.388536 39 1 0 -0.628977 6.437813 13.562600 40 1 0 1.170728 10.178728 12.454983 41 1 0 1.794266 9.215663 10.260188 42 1 0 5.267045 8.269188 4.807792 43 1 0 5.591558 6.537634 5.030702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231552 0.000000 3 F 5.960358 5.284616 0.000000 4 O 2.845209 4.932307 4.201362 0.000000 5 H 3.743085 5.144251 4.308826 0.981443 0.000000 6 N 7.594999 7.067173 4.053259 4.794780 4.071871 7 N 5.583539 6.085062 4.038446 2.738838 1.908599 8 N 5.634111 6.220101 2.973671 2.937337 2.483211 9 N 2.563002 5.666292 5.350786 4.202700 5.167498 10 N 9.353705 11.794750 12.286858 11.747785 12.725955 11 C 6.834692 6.604572 4.507153 4.000560 3.130008 12 C 6.900936 6.808766 3.006540 4.229853 3.724805 13 C 4.674243 6.144632 2.759646 2.414697 2.475884 14 C 3.357899 4.912767 2.962236 1.379723 1.914500 15 C 3.714508 3.694453 2.419573 2.484954 2.961193 16 C 3.610629 2.337243 3.599310 2.811522 3.198958 17 C 4.724760 1.343901 3.985050 4.132021 4.411722 18 C 5.649960 2.403536 3.559962 5.048459 5.356463 19 C 5.836462 3.577123 2.341170 4.852806 5.129216 20 C 5.127269 4.059246 1.353999 3.791950 4.069817 21 C 2.869963 4.870408 3.254756 2.401532 3.216553 22 C 1.744046 5.042416 4.680725 2.908287 3.875455 23 C 1.715336 6.066332 7.074345 4.513443 5.440216 24 C 2.543732 6.207708 6.672922 4.945027 5.919849 25 C 3.989908 7.229191 7.722878 6.399287 7.376657 26 C 4.707320 8.081552 9.056302 7.371523 8.335278 27 C 6.081132 9.169152 10.097959 8.701889 9.672215 28 C 6.768956 9.491103 9.988766 9.169084 10.147504 29 C 6.299565 8.783851 8.803227 8.416187 9.385195 30 C 4.983998 7.642705 7.592666 7.032629 8.001063 31 C 8.198772 10.749582 11.244603 10.595275 11.573605 32 H 7.348952 6.905386 5.481859 4.582764 3.631179 33 H 7.407187 7.256778 2.725746 4.921035 4.569533 34 H 3.018600 2.587638 4.476115 2.442738 2.842228 35 H 6.285853 2.669512 4.491255 6.025092 6.380971 36 H 3.735091 5.614763 3.055814 3.328113 4.062448 37 H 2.445280 6.678294 8.109892 5.281858 6.153195 38 H 4.433347 8.068330 9.393100 7.233355 8.164775 39 H 6.777824 9.914767 11.110793 9.496978 10.454726 40 H 7.123268 9.274666 8.944607 9.028393 9.979599 41 H 4.916996 7.244249 6.670716 6.577836 7.518988 42 H 5.272423 6.494231 2.225720 3.351859 3.511357 43 H 4.670730 6.973357 3.800990 2.603779 2.692834 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631722 6.149767 0.000000 10 N 15.705003 14.236689 13.662878 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834768 15.436156 12 C 1.320615 2.198035 1.340119 7.204232 14.605608 13 C 3.609086 2.433097 1.453518 4.888169 12.315440 14 C 4.484003 2.892877 2.443153 3.775322 11.368027 15 C 4.972780 3.805781 3.318906 3.610005 10.981133 16 C 5.597731 4.305539 4.239018 4.034947 11.145351 17 C 6.194032 5.264394 5.171963 4.841003 11.401362 18 C 6.469051 5.932660 5.542199 5.118268 11.272140 19 C 5.715800 5.420878 4.766329 5.066571 11.466105 20 C 4.815666 4.329909 3.560373 4.530885 11.476788 21 C 5.798744 4.358212 3.772315 2.408734 9.944349 22 C 7.093826 5.403581 5.045647 1.298928 8.870311 23 C 9.187222 7.245568 7.168487 2.302758 7.767648 24 C 9.313151 7.569958 7.251332 1.377527 6.860949 25 C 10.645088 8.982922 8.578007 2.458231 5.386504 26 C 11.820489 10.043443 9.749966 3.742852 4.826564 27 C 13.055953 11.343384 10.981323 4.878061 3.505847 28 C 13.238235 11.693914 11.181088 5.072015 2.591290 29 C 12.208333 10.805624 10.183189 4.219053 3.506930 30 C 10.880795 9.433907 8.845020 2.834874 4.828224 31 C 14.597869 13.098617 12.548911 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594069 16.202766 33 H 2.148282 3.227062 2.129413 7.348741 14.523521 34 H 5.899899 4.285027 4.496691 4.121365 11.230665 35 H 7.507772 7.015472 6.624488 5.558421 11.031525 36 H 6.055547 4.902428 4.049971 2.562275 9.697836 37 H 10.039423 8.014990 8.054925 3.345665 7.735857 38 H 11.859081 9.958329 9.807028 4.102719 5.627155 39 H 13.963716 12.180898 11.888028 5.843205 3.487289 40 H 12.528792 11.279684 10.551747 4.847799 3.489255 41 H 10.106169 8.806835 8.110778 2.455358 5.645454 42 H 3.933640 3.308714 2.067981 4.952644 12.117679 43 H 4.151314 2.776753 2.082976 5.066557 12.358626 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612193 1.516171 0.000000 15 C 4.731665 4.148053 2.692723 1.563602 0.000000 16 C 5.132446 5.062399 3.899586 2.590132 1.480741 17 C 5.867320 5.754824 4.988122 3.820769 2.452039 18 C 6.439263 5.894787 5.303421 4.366665 2.817584 19 C 5.903443 4.977911 4.498850 3.876073 2.431467 20 C 4.958857 3.928383 3.173278 2.670066 1.470810 21 C 5.506204 4.804831 2.594685 1.469092 1.578584 22 C 6.625659 6.179683 3.870165 2.618190 2.687879 23 C 8.501736 8.398489 6.064311 4.790499 4.901876 24 C 8.810605 8.385139 6.021587 4.834084 4.744966 25 C 10.213668 9.657644 7.296261 6.185329 5.978919 26 C 11.294006 10.883956 8.493401 7.339848 7.189664 27 C 12.587102 12.074269 9.690148 8.585294 8.363781 28 C 12.906623 12.178415 9.852155 8.844088 8.515884 29 C 11.981618 11.103527 8.848213 7.919874 7.528635 30 C 10.617398 9.800568 7.522717 6.552117 6.202380 31 C 14.303605 13.513949 11.208082 10.236550 9.872016 32 H 1.080547 3.136106 4.464358 4.894643 5.513943 33 H 3.149958 1.079869 2.880973 4.053448 4.430279 34 H 5.197546 5.479507 4.174301 2.767262 2.220008 35 H 7.501011 6.944280 6.341647 5.369186 3.808622 36 H 5.981102 4.911002 2.752456 2.177437 2.208696 37 H 9.265877 9.315643 7.002901 5.730057 5.880672 38 H 11.218140 11.004259 8.612792 7.405090 7.358874 39 H 13.434723 13.015311 10.614154 9.482872 9.297323 40 H 12.413085 11.377939 9.217058 8.392189 7.929574 41 H 9.946231 8.985016 6.792046 5.917245 5.504202 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891903 3.181913 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738556 4.072444 3.649119 2.647985 22 C 3.121596 4.174631 4.698650 4.621206 3.882739 23 C 4.785884 5.661894 6.402818 6.682497 6.159557 24 C 4.870223 5.629398 6.069210 6.227928 5.781371 25 C 6.118884 6.704890 6.957922 7.136222 6.837819 26 C 7.170678 7.730462 8.093567 8.394606 8.130065 27 C 8.376602 8.835416 9.065516 9.361900 9.187245 28 C 8.673055 9.045990 9.053661 9.244718 9.142652 29 C 7.833446 8.193721 8.059736 8.123976 8.020986 30 C 6.530075 6.990699 6.953439 6.993838 6.790571 31 C 10.033641 10.335320 10.259577 10.452795 10.419162 32 H 5.683721 6.352597 7.050809 6.664133 5.818030 33 H 5.512076 6.108336 5.997753 4.906458 3.912791 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392222 4.390447 3.713417 2.720267 37 H 5.619682 6.445040 7.273494 7.654800 7.171866 38 H 7.207266 7.828886 8.374209 8.754119 8.438656 39 H 9.226014 9.678026 9.978982 10.341475 10.175436 40 H 8.335941 8.617587 8.306629 8.277492 8.240809 41 H 5.999309 6.448175 6.267753 6.160452 5.941967 42 H 4.300915 5.232547 5.251336 4.240191 2.941507 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338142 7.345655 9.049409 9.481290 10.915275 33 H 5.014012 6.460810 8.788437 8.611782 9.788539 34 H 2.958762 3.085249 4.333431 4.716035 6.054167 35 H 4.906553 5.345613 6.812936 6.394521 7.102604 36 H 1.084779 2.124169 4.474048 3.904575 4.934749 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149636 6.477905 6.206917 7.349199 43 H 3.054660 4.068434 6.032758 6.077613 7.347033 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929156 13.251455 13.649180 12.782029 11.407002 33 H 11.075713 12.195962 12.177642 11.026447 9.778870 34 H 6.963862 8.241728 8.708422 8.008098 6.685976 35 H 8.175116 9.033819 8.953290 7.990121 7.009755 36 H 6.265375 7.323525 7.298470 6.198980 4.910448 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628820 9.735900 9.743097 8.636417 7.371652 43 H 8.471502 9.675029 9.898378 8.962335 7.650793 31 32 33 34 35 31 C 0.000000 32 H 15.060619 0.000000 33 H 13.464580 4.165145 0.000000 34 H 10.099772 5.614555 6.077569 0.000000 35 H 10.073809 8.081569 6.991985 4.187408 0.000000 36 H 8.612400 6.909143 4.890147 3.967742 5.156854 37 H 6.630016 9.733928 9.761037 5.041222 7.628316 38 H 4.579614 11.774444 11.296491 6.840780 8.508340 39 H 2.672859 14.056277 13.178017 9.011586 9.923297 40 H 2.673562 13.262174 11.200352 8.629499 8.180826 41 H 4.594748 10.787906 8.888987 6.301330 6.373092 42 H 11.045020 5.197813 2.576430 4.786305 6.235072 43 H 11.252514 4.795467 3.548618 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629249 2.244675 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507724 6.336550 4.950243 4.296534 0.000000 41 H 4.091382 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480622 8.879429 10.712781 8.882887 43 H 3.189327 6.905933 8.536014 10.559276 9.376634 41 42 43 41 H 0.000000 42 H 6.533348 0.000000 43 H 6.995627 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194835 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8960317564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000024 0.000015 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1973 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1166 219. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001041 0.000000122 -0.000000425 2 9 0.000000594 0.000001970 -0.000000389 3 9 0.000001428 -0.000000227 0.000000543 4 8 -0.000000552 -0.000000103 -0.000000172 5 1 -0.000000543 -0.000000050 -0.000000175 6 7 0.000000770 -0.000000449 0.000000475 7 7 -0.000000203 -0.000000305 0.000000069 8 7 0.000000356 -0.000000585 0.000000314 9 7 -0.000000271 -0.000000190 -0.000000061 10 7 -0.000000443 -0.000000242 -0.000000132 11 6 0.000000160 -0.000000198 0.000000104 12 6 0.000000888 -0.000000758 0.000000492 13 6 0.000000226 -0.000000856 0.000000340 14 6 0.000000006 -0.000000340 0.000000062 15 6 0.000000487 0.000000204 0.000000040 16 6 0.000000272 0.000000901 -0.000000190 17 6 0.000000747 0.000001385 -0.000000151 18 6 0.000001343 0.000001197 0.000000145 19 6 0.000001523 0.000000798 0.000000309 20 6 0.000001082 0.000000184 0.000000374 21 6 0.000000074 -0.000000300 0.000000159 22 6 -0.000000353 -0.000000122 -0.000000047 23 6 -0.000001188 0.000000153 -0.000000499 24 6 -0.000000706 -0.000000002 -0.000000262 25 6 -0.000000639 -0.000000070 -0.000000229 26 6 -0.000001164 0.000000080 -0.000000435 27 6 -0.000001101 0.000000127 -0.000000392 28 6 -0.000000559 -0.000000135 -0.000000110 29 6 -0.000000070 -0.000000347 0.000000136 30 6 -0.000000083 -0.000000260 0.000000063 31 6 -0.000000431 -0.000000229 -0.000000148 32 1 -0.000000058 0.000000040 -0.000000018 33 1 0.000001228 -0.000000960 0.000000748 34 1 -0.000000181 0.000000945 -0.000000358 35 1 0.000001597 0.000001597 0.000000057 36 1 0.000000421 -0.000000589 0.000000357 37 1 -0.000001630 0.000000303 -0.000000690 38 1 -0.000001572 0.000000230 -0.000000654 39 1 -0.000001469 0.000000166 -0.000000605 40 1 0.000000379 -0.000000471 0.000000275 41 1 0.000000278 -0.000000387 0.000000217 42 1 0.000000602 -0.000001019 0.000000547 43 1 -0.000000203 -0.000001208 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000648 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 0.000000058 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 72 DE= 4.09D-12 DEPred=-2.04D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00202 0.00339 0.00523 0.00995 Eigenvalues --- 0.01277 0.01551 0.01564 0.01594 0.01825 Eigenvalues --- 0.01890 0.01952 0.01967 0.02079 0.02118 Eigenvalues --- 0.02137 0.02171 0.02183 0.02213 0.02218 Eigenvalues --- 0.02234 0.02242 0.02284 0.02317 0.02427 Eigenvalues --- 0.02473 0.02539 0.02594 0.02639 0.02820 Eigenvalues --- 0.03273 0.03771 0.04309 0.05294 0.05667 Eigenvalues --- 0.05825 0.05905 0.06686 0.06736 0.07504 Eigenvalues --- 0.08192 0.08526 0.09212 0.10390 0.12314 Eigenvalues --- 0.13074 0.14654 0.15790 0.15876 0.15971 Eigenvalues --- 0.16000 0.16001 0.16008 0.16030 0.16071 Eigenvalues --- 0.16657 0.17689 0.19909 0.20558 0.21130 Eigenvalues --- 0.22033 0.22551 0.22931 0.23046 0.23895 Eigenvalues --- 0.24052 0.24274 0.24343 0.24778 0.25005 Eigenvalues --- 0.25485 0.25671 0.26045 0.27230 0.28303 Eigenvalues --- 0.28795 0.30051 0.30507 0.32000 0.32604 Eigenvalues --- 0.33334 0.34169 0.34366 0.34946 0.35157 Eigenvalues --- 0.35269 0.35359 0.35396 0.35466 0.35475 Eigenvalues --- 0.35533 0.35661 0.35704 0.35824 0.36000 Eigenvalues --- 0.36012 0.36315 0.36801 0.40768 0.42321 Eigenvalues --- 0.42748 0.43221 0.44916 0.46115 0.46333 Eigenvalues --- 0.46899 0.47883 0.48448 0.49163 0.49858 Eigenvalues --- 0.51199 0.51408 0.52284 0.52792 0.53742 Eigenvalues --- 0.54722 0.56337 0.57404 0.58817 0.61114 Eigenvalues --- 0.64905 0.67521 1.29100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.52651064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64324 0.35676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 -0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 -0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 -0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 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3.14127 A77 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 -0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00878 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D5 -0.81119 -0.00000 -0.00000 -0.00000 -0.00001 -0.81120 D6 1.74058 0.00000 -0.00000 -0.00000 -0.00001 1.74057 D7 2.96188 -0.00000 -0.00000 -0.00000 -0.00001 2.96188 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 -0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 -0.00000 0.00000 0.00000 3.13232 D18 -3.13019 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0.00000 -0.92812 D37 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 0.00000 0.00000 0.00000 0.00000 -2.56471 D41 2.45216 0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.07120 0.00000 0.00000 0.00000 0.00000 -0.07120 D43 0.09876 -0.00000 -0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 -0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 -0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 -0.00000 0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 -0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 -0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 -0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 0.00000 -0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 -0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 -0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10411 0.00000 0.00000 0.00001 0.00001 -0.10410 D76 3.01144 0.00000 0.00000 0.00001 0.00001 3.01145 D77 1.23209 -0.00000 0.00000 0.00001 0.00001 1.23210 D78 -1.93554 0.00000 0.00000 0.00001 0.00001 -1.93553 D79 -2.69911 -0.00000 0.00000 0.00001 0.00001 -2.69910 D80 0.41644 0.00000 0.00000 0.00001 0.00001 0.41645 D81 0.00623 -0.00000 -0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 D83 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D84 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12849 -0.00000 -0.00001 0.00000 -0.00000 -3.12850 D86 0.01314 -0.00000 -0.00001 0.00000 -0.00000 0.01313 D87 0.01326 -0.00000 -0.00001 0.00000 -0.00000 0.01326 D88 -3.12830 -0.00000 -0.00001 0.00000 -0.00000 -3.12830 D89 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00154 0.00000 -0.00000 0.00000 0.00000 0.00154 D91 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D104 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.190965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709335 5.285938 7.306053 2 9 0 -1.132020 7.888736 3.767502 3 9 0 3.824106 9.716032 3.925537 4 8 0 3.137208 5.681921 4.877145 5 1 0 3.382481 5.430045 3.960832 6 7 0 5.340648 7.387227 0.975001 7 7 0 4.515219 5.989808 2.530336 8 7 0 5.004576 7.109616 3.115731 9 7 0 2.011228 7.549460 8.469799 10 7 0 -0.426724 9.364333 15.448273 11 6 0 4.736993 6.207079 1.248180 12 6 0 5.486756 7.928408 2.170744 13 6 0 4.929780 7.268113 4.558645 14 6 0 3.523755 6.994320 5.055543 15 6 0 2.376763 8.047388 4.913038 16 6 0 1.038655 7.524811 4.553907 17 6 0 0.082877 8.355042 4.103141 18 6 0 0.275915 9.786738 4.206016 19 6 0 1.551902 10.216164 4.186368 20 6 0 2.586346 9.399772 4.374136 21 6 0 3.027477 7.622832 6.287174 22 6 0 2.277759 6.933951 7.357449 23 6 0 1.070693 5.488966 8.885070 24 6 0 1.324045 6.746133 9.352991 25 6 0 0.940341 7.292942 10.667593 26 6 0 0.255287 6.518285 11.610228 27 6 0 -0.098490 7.045817 12.839114 28 6 0 0.231089 8.369214 13.147881 29 6 0 0.915513 9.152968 12.215273 30 6 0 1.264276 8.615013 10.988364 31 6 0 -0.132997 8.920115 14.420716 32 1 0 4.453406 5.489540 0.491675 33 1 0 5.923036 8.890438 2.394965 34 1 0 0.834130 6.469425 4.670651 35 1 0 -0.580781 10.405282 4.467087 36 1 0 3.631550 8.428669 6.690246 37 1 0 0.555341 4.676030 9.373831 38 1 0 -0.007082 5.490406 11.388537 39 1 0 -0.628988 6.437819 13.562594 40 1 0 1.170715 10.178734 12.454974 41 1 0 1.794266 9.215663 10.260185 42 1 0 5.267051 8.269182 4.807788 43 1 0 5.591562 6.537626 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231558 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932307 4.201361 0.000000 5 H 3.743085 5.144245 4.308823 0.981443 0.000000 6 N 7.595003 7.067178 4.053257 4.794784 4.071875 7 N 5.583538 6.085049 4.038436 2.738836 1.908599 8 N 5.634111 6.220100 2.973667 2.937338 2.483213 9 N 2.563002 5.666279 5.350784 4.202701 5.167499 10 N 9.353705 11.794712 12.286851 11.747787 12.725956 11 C 6.834694 6.604564 4.507145 4.000561 3.130010 12 C 6.900939 6.808775 3.006543 4.229857 3.724809 13 C 4.674242 6.144631 2.759646 2.414697 2.475885 14 C 3.357899 4.912766 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484955 2.961190 16 C 3.610634 2.337243 3.599310 2.811521 3.198954 17 C 4.724766 1.343901 3.985051 4.132021 4.411717 18 C 5.649967 2.403536 3.559962 5.048458 5.356458 19 C 5.836467 3.577123 2.341170 4.852806 5.129212 20 C 5.127272 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254755 2.401532 3.216552 22 C 1.744046 5.042412 4.680725 2.908288 3.875455 23 C 1.715336 6.066328 7.074344 4.513444 5.440217 24 C 2.543732 6.207696 6.672920 4.945028 5.919850 25 C 3.989908 7.229170 7.722875 6.399289 7.376658 26 C 4.707320 8.081529 9.056298 7.371525 8.335279 27 C 6.081132 9.169124 10.097954 8.701891 9.672217 28 C 6.768956 9.491071 9.988760 9.169086 10.147505 29 C 6.299566 8.783821 8.803221 8.416188 9.385196 30 C 4.983998 7.642680 7.592661 7.032631 8.001064 31 C 8.198772 10.749547 11.244596 10.595277 11.573606 32 H 7.348954 6.905373 5.481848 4.582765 3.631180 33 H 7.407191 7.256795 2.725758 4.921040 4.569538 34 H 3.018604 2.587638 4.476115 2.442738 2.842226 35 H 6.285861 2.669511 4.491255 6.025092 6.380966 36 H 3.735089 5.614763 3.055814 3.328113 4.062448 37 H 2.445280 6.678292 8.109892 5.281859 6.153195 38 H 4.433347 8.068311 9.393097 7.233357 8.164777 39 H 6.777824 9.914738 11.110788 9.496981 10.454728 40 H 7.123268 9.274634 8.944600 9.028394 9.979599 41 H 4.916996 7.244226 6.670711 6.577837 7.518988 42 H 5.272420 6.494231 2.225721 3.351859 3.511358 43 H 4.670726 6.973356 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705003 14.236689 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605612 13 C 3.609086 2.433097 1.453518 4.888173 12.315448 14 C 4.484005 2.892874 2.443153 3.775323 11.368028 15 C 4.972782 3.805772 3.318904 3.610000 10.981123 16 C 5.597736 4.305528 4.239017 4.034937 11.145330 17 C 6.194036 5.264380 5.171961 4.840992 11.401332 18 C 6.469052 5.932645 5.542196 5.118258 11.272110 19 C 5.715799 5.420864 4.766325 5.066564 11.466084 20 C 4.815666 4.329896 3.560370 4.530880 11.476775 21 C 5.798745 4.358207 3.772314 2.408734 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245568 7.168488 2.302758 7.767649 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820492 10.043443 9.749969 3.742852 4.826564 27 C 13.055955 11.343385 10.981326 4.878061 3.505847 28 C 13.238236 11.693913 11.181091 5.072015 2.591290 29 C 12.208333 10.805623 10.183192 4.219053 3.506930 30 C 10.880796 9.433905 8.845022 2.834873 4.828224 31 C 14.597870 13.098616 12.548914 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523528 34 H 5.899906 4.285020 4.496692 4.121354 11.230645 35 H 7.507772 7.015457 6.624484 5.558411 11.031489 36 H 6.055547 4.902425 4.049970 2.562277 9.697839 37 H 10.039427 8.014990 8.054926 3.345665 7.735857 38 H 11.859084 9.958330 9.807031 4.102719 5.627154 39 H 13.963719 12.180899 11.888032 5.843205 3.487289 40 H 12.528792 11.279682 10.551750 4.847799 3.489255 41 H 10.106169 8.806832 8.110779 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117687 43 H 4.151312 2.776758 2.082976 5.066565 12.358644 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148059 2.692723 1.563602 0.000000 16 C 5.132441 5.062407 3.899585 2.590132 1.480741 17 C 5.867311 5.754831 4.988122 3.820769 2.452039 18 C 6.439252 5.894794 5.303421 4.366665 2.817584 19 C 5.903432 4.977916 4.498850 3.876074 2.431467 20 C 4.958848 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501737 8.398492 6.064311 4.790499 4.901876 24 C 8.810605 8.385142 6.021589 4.834085 4.744962 25 C 10.213668 9.657648 7.296265 6.185330 5.978913 26 C 11.294006 10.883960 8.493407 7.339849 7.189658 27 C 12.587102 12.074273 9.690154 8.585295 8.363774 28 C 12.906622 12.178419 9.852162 8.844089 8.515875 29 C 11.981616 11.103531 8.848219 7.919875 7.528626 30 C 10.617396 9.800571 7.522722 6.552118 6.202372 31 C 14.303604 13.513953 11.208090 10.236551 9.872006 32 H 1.080547 3.136106 4.464358 4.894641 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430290 34 H 5.197544 5.479516 4.174301 2.767262 2.220008 35 H 7.500999 6.944286 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265879 9.315647 7.002901 5.730057 5.880672 38 H 11.218141 11.004263 8.612797 7.405091 7.358869 39 H 13.434723 13.015316 10.614160 9.482873 9.297316 40 H 12.413082 11.377942 9.217065 8.392190 7.929564 41 H 9.946228 8.985019 6.792051 5.917245 5.504194 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647986 22 C 3.121593 4.174629 4.698648 4.621206 3.882738 23 C 4.785882 5.661892 6.402816 6.682497 6.159557 24 C 4.870215 5.629388 6.069201 6.227923 5.781367 25 C 6.118871 6.704874 6.957906 7.136211 6.837812 26 C 7.170665 7.730444 8.093551 8.394595 8.130058 27 C 8.376586 8.835394 9.065495 9.361886 9.187236 28 C 8.673037 9.045966 9.053636 9.244700 9.142641 29 C 7.833428 8.193697 8.059712 8.123958 8.020975 30 C 6.530060 6.990678 6.953419 6.993823 6.790562 31 C 10.033622 10.335292 10.259549 10.452775 10.419150 32 H 5.683712 6.352583 7.050792 6.664117 5.818018 33 H 5.512090 6.108352 5.997768 4.906473 3.912804 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392222 4.390448 3.713419 2.720269 37 H 5.619680 6.445039 7.273494 7.654801 7.171866 38 H 7.207255 7.828871 8.374196 8.754110 8.438651 39 H 9.225998 9.678004 9.978961 10.341460 10.175427 40 H 8.335922 8.617561 8.306602 8.277472 8.240797 41 H 5.999295 6.448156 6.267733 6.160438 5.941958 42 H 4.300915 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345653 9.049410 9.481289 10.915273 33 H 5.014017 6.460815 8.788442 8.611787 9.788545 34 H 2.958761 3.085244 4.333427 4.716025 6.054154 35 H 4.906554 5.345613 6.812936 6.394512 7.102587 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206918 7.349202 43 H 3.054661 4.068436 6.032760 6.077620 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649177 12.782025 11.406998 33 H 11.075719 12.195968 12.177648 11.026453 9.778875 34 H 6.963848 8.241711 8.708403 8.008081 6.685961 35 H 8.175098 9.033795 8.953261 7.990092 7.009733 36 H 6.265377 7.323528 7.298474 6.198984 4.910451 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735905 9.743103 8.636423 7.371657 43 H 8.471513 9.675042 9.898393 8.962349 7.650806 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099752 5.614550 6.077582 0.000000 35 H 10.073776 8.081551 6.992000 4.187408 0.000000 36 H 8.612404 6.909140 4.890150 3.967740 5.156856 37 H 6.630016 9.733930 9.761042 5.041219 7.628318 38 H 4.579614 11.774444 11.296496 6.840768 8.508325 39 H 2.672859 14.056276 13.178023 9.011569 9.923273 40 H 2.673562 13.262168 11.200358 8.629481 8.180794 41 H 4.594748 10.787901 8.888993 6.301315 6.373070 42 H 11.045027 5.197813 2.576430 4.786305 6.235073 43 H 11.252530 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629251 2.244675 0.000000 39 H 8.327355 4.695985 2.451711 0.000000 40 H 6.507728 6.336550 4.950243 4.296534 0.000000 41 H 4.091386 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879432 10.712786 8.882893 43 H 3.189329 6.905934 8.536023 10.559290 9.376649 41 42 43 41 H 0.000000 42 H 6.533352 0.000000 43 H 6.995639 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964886333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000018 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2147 419. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1932 30. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 0.000000190 -0.000000456 2 9 0.000000571 0.000001969 -0.000000436 3 9 0.000001346 -0.000000263 0.000000589 4 8 -0.000000600 -0.000000096 -0.000000106 5 1 -0.000000521 -0.000000087 -0.000000232 6 7 0.000000727 -0.000000437 0.000000440 7 7 -0.000000004 -0.000000379 0.000000074 8 7 0.000000324 -0.000000638 0.000000337 9 7 -0.000000182 -0.000000196 -0.000000019 10 7 -0.000000367 -0.000000276 -0.000000131 11 6 0.000000221 -0.000000241 0.000000146 12 6 0.000000738 -0.000000649 0.000000489 13 6 0.000000167 -0.000000855 0.000000321 14 6 0.000000031 -0.000000192 0.000000115 15 6 0.000000432 0.000000154 0.000000102 16 6 0.000000334 0.000000868 -0.000000151 17 6 0.000000719 0.000001339 -0.000000164 18 6 0.000001294 0.000001299 0.000000045 19 6 0.000001585 0.000000663 0.000000352 20 6 0.000001217 0.000000254 0.000000363 21 6 0.000000081 -0.000000280 0.000000144 22 6 -0.000000342 -0.000000123 -0.000000123 23 6 -0.000001250 0.000000154 -0.000000479 24 6 -0.000000723 -0.000000040 -0.000000244 25 6 -0.000000690 -0.000000080 -0.000000224 26 6 -0.000001130 0.000000087 -0.000000434 27 6 -0.000001073 -0.000000053 -0.000000465 28 6 -0.000000498 -0.000000165 -0.000000188 29 6 -0.000000011 -0.000000300 -0.000000005 30 6 -0.000000135 -0.000000224 0.000000036 31 6 -0.000000550 -0.000000113 0.000000071 32 1 0.000000008 0.000000015 -0.000000015 33 1 0.000001193 -0.000000917 0.000000724 34 1 -0.000000172 0.000000959 -0.000000373 35 1 0.000001578 0.000001617 0.000000081 36 1 0.000000389 -0.000000617 0.000000328 37 1 -0.000001628 0.000000316 -0.000000693 38 1 -0.000001552 0.000000239 -0.000000639 39 1 -0.000001442 0.000000149 -0.000000558 40 1 0.000000371 -0.000000439 0.000000292 41 1 0.000000238 -0.000000380 0.000000221 42 1 0.000000602 -0.000001031 0.000000552 43 1 -0.000000212 -0.000001204 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000046 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 73 DE= 2.73D-12 DEPred=-1.19D-11 R=-2.29D-01 Trust test=-2.29D-01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00247 0.00369 0.00503 0.00962 Eigenvalues --- 0.01261 0.01537 0.01564 0.01577 0.01827 Eigenvalues --- 0.01890 0.01948 0.01993 0.02080 0.02117 Eigenvalues --- 0.02140 0.02172 0.02177 0.02190 0.02214 Eigenvalues --- 0.02233 0.02237 0.02258 0.02311 0.02437 Eigenvalues --- 0.02482 0.02540 0.02591 0.02635 0.02882 Eigenvalues --- 0.03151 0.03707 0.04404 0.05271 0.05676 Eigenvalues --- 0.05829 0.05887 0.06677 0.06700 0.07521 Eigenvalues --- 0.08252 0.08454 0.09214 0.10330 0.12599 Eigenvalues --- 0.13086 0.14688 0.15758 0.15876 0.15981 Eigenvalues --- 0.15997 0.16001 0.16006 0.16030 0.16087 Eigenvalues --- 0.16588 0.17675 0.19755 0.20444 0.21115 Eigenvalues --- 0.22045 0.22395 0.22930 0.23029 0.24026 Eigenvalues --- 0.24061 0.24355 0.24458 0.24752 0.25006 Eigenvalues --- 0.25566 0.25835 0.26096 0.27050 0.28568 Eigenvalues --- 0.29265 0.30092 0.30685 0.31955 0.32602 Eigenvalues --- 0.33340 0.34291 0.34419 0.34955 0.35144 Eigenvalues --- 0.35184 0.35354 0.35377 0.35454 0.35474 Eigenvalues --- 0.35506 0.35668 0.35722 0.35820 0.36003 Eigenvalues --- 0.36030 0.36317 0.36788 0.40856 0.42444 Eigenvalues --- 0.42766 0.43528 0.44457 0.46108 0.46427 Eigenvalues --- 0.46914 0.48181 0.48447 0.49422 0.49856 Eigenvalues --- 0.51313 0.51398 0.52258 0.52582 0.53512 Eigenvalues --- 0.54816 0.56326 0.57361 0.58827 0.61075 Eigenvalues --- 0.64901 0.67520 1.30606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.46705025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.76440175D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12795 -0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 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2.10005 A44 2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 -0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 -0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 -0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 0.00000 0.00000 0.01005 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00878 D4 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D5 -0.81120 0.00000 0.00000 0.00001 0.00001 -0.81118 D6 1.74057 -0.00000 0.00000 0.00001 0.00001 1.74059 D7 2.96188 0.00000 0.00000 0.00001 0.00001 2.96189 D8 -0.00839 0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 -0.00000 0.00000 -0.00000 -0.00000 -3.12962 D12 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 0.00000 0.00000 -0.00000 -0.00000 3.12699 D14 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 0.00000 0.00000 0.00000 -3.13019 D19 0.00771 -0.00000 0.00000 0.00001 0.00001 0.00771 D20 -0.87467 -0.00000 0.00000 -0.00002 -0.00002 -0.87469 D21 -3.02940 -0.00000 0.00000 -0.00002 -0.00002 -3.02942 D22 1.18310 -0.00000 0.00000 -0.00002 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0.00000 0.00000 -2.56471 D41 2.45216 0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.07120 0.00000 0.00000 0.00000 0.00000 -0.07119 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09876 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88519 D51 2.30470 0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 -0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 -0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10410 -0.00000 0.00000 -0.00001 -0.00001 -0.10411 D76 3.01145 -0.00000 0.00000 -0.00001 -0.00001 3.01144 D77 1.23210 -0.00000 0.00000 -0.00001 -0.00001 1.23209 D78 -1.93553 -0.00000 0.00000 -0.00001 -0.00001 -1.93554 D79 -2.69910 -0.00000 0.00000 -0.00001 -0.00001 -2.69911 D80 0.41645 -0.00000 0.00000 -0.00001 -0.00001 0.41644 D81 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12850 0.00000 0.00000 -0.00001 -0.00001 -3.12851 D86 0.01313 0.00000 0.00000 -0.00001 -0.00001 0.01312 D87 0.01326 0.00000 0.00000 -0.00001 -0.00001 0.01324 D88 -3.12830 -0.00000 0.00000 -0.00002 -0.00002 -3.12831 D89 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D90 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D91 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.301001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709308 5.285950 7.306042 2 9 0 -1.132023 7.888725 3.767472 3 9 0 3.824095 9.716037 3.925527 4 8 0 3.137207 5.681927 4.877145 5 1 0 3.382498 5.430045 3.960838 6 7 0 5.340656 7.387219 0.975011 7 7 0 4.515259 5.989792 2.530356 8 7 0 5.004585 7.109618 3.115742 9 7 0 2.011215 7.549466 8.469796 10 7 0 -0.426676 9.364315 15.448297 11 6 0 4.737031 6.207057 1.248198 12 6 0 5.486746 7.928414 2.170749 13 6 0 4.929775 7.268126 4.558654 14 6 0 3.523748 6.994328 5.055543 15 6 0 2.376753 8.047392 4.913029 16 6 0 1.038649 7.524809 4.553891 17 6 0 0.082871 8.355036 4.103118 18 6 0 0.275902 9.786733 4.205993 19 6 0 1.551888 10.216162 4.186350 20 6 0 2.586334 9.399775 4.374124 21 6 0 3.027461 7.622841 6.287169 22 6 0 2.277740 6.933960 7.357443 23 6 0 1.070669 5.488976 8.885061 24 6 0 1.324031 6.746140 9.352987 25 6 0 0.940336 7.292944 10.667593 26 6 0 0.255269 6.518291 11.610222 27 6 0 -0.098495 7.045818 12.839114 28 6 0 0.231110 8.369206 13.147893 29 6 0 0.915546 9.152956 12.215292 30 6 0 1.264296 8.615006 10.988376 31 6 0 -0.132962 8.920101 14.420735 32 1 0 4.453466 5.489503 0.491700 33 1 0 5.923000 8.890457 2.394963 34 1 0 0.834128 6.469422 4.670635 35 1 0 -0.580798 10.405274 4.467059 36 1 0 3.631530 8.428681 6.690244 37 1 0 0.555316 4.676041 9.373821 38 1 0 -0.007120 5.490420 11.388521 39 1 0 -0.629003 6.437823 13.562590 40 1 0 1.170769 10.178715 12.455001 41 1 0 1.794297 9.215652 10.260202 42 1 0 5.267038 8.269198 4.807793 43 1 0 5.591557 6.537646 5.030709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231547 0.000000 3 F 5.960359 5.284614 0.000000 4 O 2.845212 4.932307 4.201361 0.000000 5 H 3.743089 5.144258 4.308826 0.981443 0.000000 6 N 7.594997 7.067172 4.053258 4.794775 4.071865 7 N 5.583542 6.085079 4.038455 2.738837 1.908598 8 N 5.634113 6.220105 2.973673 2.937336 2.483207 9 N 2.563002 5.666294 5.350789 4.202702 5.167501 10 N 9.353706 11.794768 12.286863 11.747787 12.725958 11 C 6.834692 6.604584 4.507160 4.000557 3.130004 12 C 6.900934 6.808759 3.006535 4.229848 3.724799 13 C 4.674246 6.144632 2.759646 2.414697 2.475882 14 C 3.357900 4.912766 2.962237 1.379723 1.914500 15 C 3.714506 3.694453 2.419573 2.484955 2.961198 16 C 3.610625 2.337243 3.599310 2.811522 3.198965 17 C 4.724755 1.343901 3.985050 4.132021 4.411729 18 C 5.649957 2.403536 3.559962 5.048459 5.356469 19 C 5.836459 3.577122 2.341170 4.852805 5.129220 20 C 5.127268 4.059245 1.353999 3.791950 4.069820 21 C 2.869964 4.870408 3.254758 2.401532 3.216554 22 C 1.744046 5.042415 4.680728 2.908289 3.875458 23 C 1.715336 6.066330 7.074347 4.513446 5.440220 24 C 2.543732 6.207711 6.672925 4.945029 5.919853 25 C 3.989908 7.229198 7.722882 6.399289 7.376660 26 C 4.707320 8.081547 9.056304 7.371526 8.335281 27 C 6.081133 9.169153 10.097961 8.701891 9.672219 28 C 6.768956 9.491117 9.988770 9.169086 10.147506 29 C 6.299566 8.783876 8.803233 8.416187 9.385196 30 C 4.983998 7.642728 7.592672 7.032630 8.001065 31 C 8.198772 10.749599 11.244608 10.595276 11.573607 32 H 7.348952 6.905406 5.481868 4.582761 3.631175 33 H 7.407184 7.256762 2.725731 4.921030 4.569526 34 H 3.018596 2.587638 4.476114 2.442738 2.842235 35 H 6.285848 2.669511 4.491256 6.025092 6.380977 36 H 3.735091 5.614765 3.055819 3.328113 4.062448 37 H 2.445280 6.678293 8.109894 5.281861 6.153199 38 H 4.433347 8.068312 9.393100 7.233359 8.164780 39 H 6.777824 9.914761 11.110794 9.496982 10.454730 40 H 7.123268 9.274700 8.944615 9.028392 9.979599 41 H 4.916995 7.244282 6.670725 6.577835 7.518988 42 H 5.272425 6.494229 2.225718 3.351859 3.511355 43 H 4.670733 6.973357 3.800990 2.603780 2.692833 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202641 6.631725 6.149766 0.000000 10 N 15.705001 14.236690 13.662876 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834770 15.436158 12 C 1.320615 2.198035 1.340119 7.204229 14.605604 13 C 3.609086 2.433096 1.453518 4.888168 12.315434 14 C 4.484001 2.892881 2.443153 3.775322 11.368026 15 C 4.972780 3.805793 3.318909 3.610006 10.981137 16 C 5.597730 4.305554 4.239021 4.034948 11.145360 17 C 6.194032 5.264411 5.171967 4.841005 11.401376 18 C 6.469053 5.932678 5.542204 5.118270 11.272155 19 C 5.715801 5.420894 4.766333 5.066572 11.466116 20 C 4.815667 4.329922 3.560377 4.530887 11.476794 21 C 5.798743 4.358215 3.772316 2.408734 9.944348 22 C 7.093824 5.403584 5.045648 1.298928 8.870311 23 C 9.187220 7.245571 7.168487 2.302758 7.767649 24 C 9.313149 7.569960 7.251332 1.377527 6.860950 25 C 10.645087 8.982924 8.578006 2.458231 5.386505 26 C 11.820488 10.043446 9.749967 3.742853 4.826564 27 C 13.055952 11.343387 10.981323 4.878061 3.505848 28 C 13.238234 11.693915 11.181086 5.072015 2.591290 29 C 12.208331 10.805625 10.183185 4.219052 3.506930 30 C 10.880793 9.433908 8.845016 2.834873 4.828224 31 C 14.597867 13.098618 12.548908 6.472233 1.157359 32 H 2.149889 2.100054 3.132747 8.594072 16.202770 33 H 2.148282 3.227062 2.129413 7.348736 14.523514 34 H 5.899897 4.285039 4.496693 4.121366 11.230674 35 H 7.507774 7.015489 6.624492 5.558423 11.031543 36 H 6.055547 4.902431 4.049971 2.562274 9.697832 37 H 10.039421 8.014993 8.054926 3.345665 7.735857 38 H 11.859079 9.958332 9.807031 4.102719 5.627155 39 H 13.963715 12.180901 11.888030 5.843205 3.487289 40 H 12.528790 11.279684 10.551742 4.847799 3.489255 41 H 10.106167 8.806834 8.110773 2.455358 5.645454 42 H 3.933641 3.308714 2.067981 4.952642 12.117673 43 H 4.151315 2.776748 2.082976 5.066552 12.358614 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481685 2.539348 0.000000 14 C 4.072803 3.612190 1.516172 0.000000 15 C 4.731673 4.148049 2.692723 1.563602 0.000000 16 C 5.132456 5.062394 3.899586 2.590132 1.480742 17 C 5.867332 5.754818 4.988123 3.820769 2.452040 18 C 6.439278 5.894782 5.303422 4.366665 2.817584 19 C 5.903457 4.977906 4.498849 3.876073 2.431466 20 C 4.958867 3.928379 3.173278 2.670066 1.470810 21 C 5.506206 4.804828 2.594684 1.469092 1.578583 22 C 6.625660 6.179681 3.870165 2.618191 2.687879 23 C 8.501736 8.398487 6.064311 4.790500 4.901876 24 C 8.810606 8.385136 6.021586 4.834085 4.744966 25 C 10.213670 9.657641 7.296258 6.185329 5.978921 26 C 11.294007 10.883954 8.493402 7.339849 7.189662 27 C 12.587103 12.074267 9.690147 8.585294 8.363781 28 C 12.906624 12.178411 9.852150 8.844087 8.515887 29 C 11.981619 11.103522 8.848204 7.919873 7.528641 30 C 10.617399 9.800563 7.522709 6.552116 6.202386 31 C 14.303607 13.513945 11.208076 10.236549 9.872019 32 H 1.080547 3.136106 4.464357 4.894644 5.513954 33 H 3.149958 1.079869 2.880974 4.053443 4.430269 34 H 5.197553 5.479502 4.174301 2.767261 2.220008 35 H 7.501026 6.944275 6.341648 5.369186 3.808622 36 H 5.981104 4.911001 2.752454 2.177437 2.208696 37 H 9.265878 9.315642 7.002902 5.730058 5.880672 38 H 11.218141 11.004259 8.612797 7.405092 7.358869 39 H 13.434724 13.015310 10.614155 9.482873 9.297321 40 H 12.413087 11.377933 9.217047 8.392187 7.929582 41 H 9.946232 8.985011 6.792035 5.917242 5.504211 42 H 4.147777 2.668034 1.085340 2.173876 2.900693 43 H 3.891901 3.181917 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649119 2.647986 22 C 3.121595 4.174631 4.698649 4.621205 3.882739 23 C 4.785883 5.661892 6.402816 6.682495 6.159557 24 C 4.870225 5.629400 6.069211 6.227929 5.781372 25 C 6.118887 6.704896 6.957927 7.136225 6.837821 26 C 7.170675 7.730457 8.093563 8.394602 8.130063 27 C 8.376601 8.835416 9.065516 9.361900 9.187245 28 C 8.673062 9.046001 9.053672 9.244726 9.142657 29 C 7.833459 8.193741 8.059757 8.123991 8.020995 30 C 6.530087 6.990717 6.953459 6.993852 6.790580 31 C 10.033649 10.335333 10.259590 10.452805 10.419167 32 H 5.683735 6.352616 7.050830 6.664151 5.818044 33 H 5.512064 6.108321 5.997737 4.906443 3.912777 34 H 1.081342 2.107606 3.395888 3.845487 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479083 4.392224 4.390450 3.713419 2.720270 37 H 5.619681 6.445038 7.273492 7.654799 7.171866 38 H 7.207256 7.828871 8.374194 8.754108 8.438651 39 H 9.226010 9.678021 9.978976 10.341470 10.175434 40 H 8.335959 8.617614 8.306659 8.277514 8.240822 41 H 5.999328 6.448203 6.267783 6.160475 5.941980 42 H 4.300913 5.232545 5.251334 4.240188 2.941504 43 H 4.683036 5.874433 6.284339 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889918 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476424 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127548 3.772730 2.484095 1.398463 31 C 8.821907 7.723104 6.623068 5.703596 4.229146 32 H 6.338146 7.345657 9.049410 9.481293 10.915278 33 H 5.014007 6.460805 8.788433 8.611777 9.788534 34 H 2.958761 3.085247 4.333430 4.716036 6.054171 35 H 4.906553 5.345613 6.812934 6.394523 7.102610 36 H 1.084779 2.124168 4.474047 3.904574 4.934748 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725609 2.737188 2.160209 39 H 8.228350 6.870164 5.066407 4.650823 3.402214 40 H 6.929787 6.143200 5.894756 4.629098 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477906 6.206916 7.349196 43 H 3.054657 4.068432 6.032758 6.077610 7.347027 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929158 13.251457 13.649184 12.782033 11.407006 33 H 11.075710 12.195958 12.177636 11.026438 9.778862 34 H 6.963860 8.241728 8.708428 8.008110 6.685988 35 H 8.175110 9.033818 8.953304 7.990147 7.009780 36 H 6.265374 7.323524 7.298467 6.198975 4.910443 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628821 9.735899 9.743092 8.636408 7.371644 43 H 8.471502 9.675026 9.898368 8.962318 7.650778 31 32 33 34 35 31 C 0.000000 32 H 15.060622 0.000000 33 H 13.464573 4.165145 0.000000 34 H 10.099780 5.614565 6.077558 0.000000 35 H 10.073826 8.081590 6.991969 4.187408 0.000000 36 H 8.612397 6.909146 4.890144 3.967742 5.156857 37 H 6.630016 9.733929 9.761034 5.041221 7.628314 38 H 4.579614 11.774445 11.296489 6.840771 8.508322 39 H 2.672858 14.056279 13.178014 9.011583 9.923290 40 H 2.673562 13.262179 11.200342 8.629516 8.180864 41 H 4.594748 10.787910 8.888977 6.301346 6.373129 42 H 11.045014 5.197814 2.576431 4.786303 6.235070 43 H 11.252502 4.795463 3.548624 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629251 2.244675 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507718 6.336550 4.950243 4.296534 0.000000 41 H 4.091375 4.788404 4.289005 4.949190 2.476574 42 H 2.498788 7.480623 8.879434 10.712782 8.882875 43 H 3.189322 6.905934 8.536021 10.559277 9.376612 41 42 43 41 H 0.000000 42 H 6.533335 0.000000 43 H 6.995606 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194830 0.0637208 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8956972689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000017 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1216 346. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001075 0.000000218 -0.000000456 2 9 0.000000404 0.000001842 -0.000000453 3 9 0.000001138 -0.000000253 0.000000686 4 8 -0.000000631 -0.000000254 -0.000000049 5 1 -0.000000541 -0.000000101 -0.000000193 6 7 0.000000770 -0.000000511 0.000000202 7 7 -0.000000124 -0.000000257 0.000000080 8 7 0.000000184 -0.000000670 0.000000085 9 7 -0.000000222 -0.000000249 0.000000013 10 7 -0.000000231 -0.000000601 -0.000000882 11 6 0.000000152 -0.000000193 0.000000207 12 6 0.000000957 -0.000000800 0.000000919 13 6 0.000000158 -0.000000895 0.000000491 14 6 0.000000221 0.000000011 -0.000000013 15 6 0.000000361 0.000000086 -0.000000098 16 6 0.000000326 0.000000847 -0.000000144 17 6 0.000000907 0.000001747 -0.000000088 18 6 0.000001227 0.000000886 0.000000050 19 6 0.000001582 0.000000867 0.000000325 20 6 0.000001438 0.000000326 0.000000274 21 6 -0.000000012 -0.000000432 0.000000385 22 6 -0.000000249 -0.000000145 -0.000000147 23 6 -0.000001145 0.000000197 -0.000000390 24 6 -0.000000748 0.000000012 -0.000000339 25 6 -0.000000649 -0.000000022 -0.000000185 26 6 -0.000001086 0.000000117 -0.000000431 27 6 -0.000001018 0.000000124 -0.000000458 28 6 -0.000000574 -0.000000242 -0.000000166 29 6 -0.000000096 -0.000000342 0.000000124 30 6 -0.000000149 -0.000000349 -0.000000006 31 6 -0.000000644 0.000000228 0.000000708 32 1 -0.000000040 0.000000077 -0.000000070 33 1 0.000001189 -0.000000909 0.000000659 34 1 -0.000000191 0.000000928 -0.000000374 35 1 0.000001619 0.000001688 0.000000093 36 1 0.000000389 -0.000000545 0.000000268 37 1 -0.000001646 0.000000256 -0.000000724 38 1 -0.000001561 0.000000188 -0.000000652 39 1 -0.000001453 0.000000142 -0.000000574 40 1 0.000000349 -0.000000439 0.000000268 41 1 0.000000248 -0.000000348 0.000000209 42 1 0.000000615 -0.000001016 0.000000537 43 1 -0.000000148 -0.000001214 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000902 RMS 0.000000085 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 74 DE= -5.91D-12 DEPred=-1.30D-11 R= 4.54D-01 Trust test= 4.54D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00076 0.00187 0.00294 0.00460 0.00962 Eigenvalues --- 0.01248 0.01526 0.01569 0.01582 0.01826 Eigenvalues --- 0.01889 0.01953 0.01991 0.02077 0.02118 Eigenvalues --- 0.02143 0.02170 0.02179 0.02195 0.02215 Eigenvalues --- 0.02233 0.02237 0.02264 0.02315 0.02434 Eigenvalues --- 0.02485 0.02539 0.02594 0.02636 0.02848 Eigenvalues --- 0.03291 0.03690 0.04488 0.05290 0.05686 Eigenvalues --- 0.05814 0.05891 0.06693 0.06736 0.07513 Eigenvalues --- 0.08268 0.08363 0.09222 0.10241 0.12363 Eigenvalues --- 0.13098 0.14588 0.15749 0.15871 0.15984 Eigenvalues --- 0.15992 0.16001 0.16007 0.16026 0.16088 Eigenvalues --- 0.16554 0.17669 0.19737 0.20460 0.21081 Eigenvalues --- 0.22033 0.22473 0.22907 0.22971 0.23989 Eigenvalues --- 0.24062 0.24347 0.24388 0.24784 0.25005 Eigenvalues --- 0.25578 0.25793 0.26025 0.27153 0.28544 Eigenvalues --- 0.29179 0.30045 0.30591 0.31975 0.32564 Eigenvalues --- 0.33344 0.34283 0.34402 0.34945 0.35159 Eigenvalues --- 0.35235 0.35359 0.35388 0.35458 0.35475 Eigenvalues --- 0.35505 0.35666 0.35730 0.35823 0.36008 Eigenvalues --- 0.36037 0.36331 0.36769 0.40818 0.42399 Eigenvalues --- 0.42759 0.43646 0.44143 0.46113 0.46465 Eigenvalues --- 0.46890 0.47951 0.48439 0.49229 0.49977 Eigenvalues --- 0.51349 0.51403 0.52268 0.52577 0.53428 Eigenvalues --- 0.54741 0.56337 0.57279 0.58832 0.60998 Eigenvalues --- 0.64911 0.67478 1.33214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.91562866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.61770647D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 0.00000 0.00000 -0.00000 -0.00000 2.10688 A26 2.03456 -0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 A30 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10308 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 -0.00000 -0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 A42 2.11815 -0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A44 2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 -0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 -0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 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3.13853 -0.00000 0.00000 -0.00001 -0.00001 3.13852 D5 -0.81118 -0.00000 0.00000 -0.00002 -0.00002 -0.81120 D6 1.74059 0.00000 0.00000 -0.00002 -0.00002 1.74057 D7 2.96189 -0.00000 0.00000 -0.00002 -0.00002 2.96187 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12962 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D13 3.12699 -0.00000 0.00000 0.00001 0.00001 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 0.00000 0.00000 -0.00001 -0.00001 -3.13020 D19 0.00771 -0.00000 0.00000 -0.00001 -0.00001 0.00770 D20 -0.87469 0.00000 0.00000 0.00003 0.00003 -0.87466 D21 -3.02942 0.00000 0.00000 0.00003 0.00003 -3.02939 D22 1.18308 0.00000 0.00000 0.00003 0.00003 1.18311 D23 2.24839 0.00000 0.00000 0.00004 0.00004 2.24843 D24 0.09365 0.00000 0.00000 0.00004 0.00004 0.09369 D25 -1.97703 0.00000 0.00000 0.00004 0.00004 -1.97699 D26 -0.00836 -0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.12684 -0.00000 0.00000 0.00000 0.00000 -3.12684 D28 0.00136 0.00000 0.00000 -0.00000 -0.00000 0.00136 D29 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D30 1.14593 0.00000 0.00000 0.00001 0.00001 1.14594 D31 -1.36000 0.00000 0.00000 0.00001 0.00001 -1.36000 D32 -2.66816 0.00000 0.00000 0.00000 0.00000 -2.66816 D33 -3.02432 0.00000 0.00000 0.00000 0.00000 -3.02432 D34 0.75293 0.00000 0.00000 0.00000 0.00000 0.75294 D35 -0.55523 -0.00000 0.00000 0.00000 0.00000 -0.55522 D36 -0.92813 0.00000 0.00000 0.00000 0.00000 -0.92812 D37 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 -0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 -0.00000 -0.00000 -2.56471 D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07119 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09876 0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00001 -0.00001 -2.86460 D48 0.29112 -0.00000 0.00000 -0.00001 -0.00001 0.29111 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88519 0.00000 0.00000 -0.00000 -0.00000 2.88519 D51 2.30470 -0.00000 0.00000 -0.00001 -0.00001 2.30469 D52 -0.82278 -0.00000 0.00000 -0.00001 -0.00001 -0.82279 D53 0.05474 -0.00000 0.00000 0.00001 0.00001 0.05475 D54 3.05489 -0.00000 0.00000 0.00001 0.00001 3.05490 D55 -2.49650 -0.00000 0.00000 0.00001 0.00001 -2.49649 D56 0.50365 -0.00000 0.00000 0.00001 0.00001 0.50365 D57 1.21946 0.00000 0.00000 0.00001 0.00001 1.21947 D58 -2.06358 0.00000 0.00000 0.00001 0.00001 -2.06357 D59 -0.20725 0.00000 0.00000 0.00001 0.00001 -0.20725 D60 -2.56195 0.00000 0.00000 0.00001 0.00001 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48608 D69 0.49192 -0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 0.00000 0.00000 -0.00000 -0.00000 -0.24385 D75 -0.10411 0.00000 0.00000 0.00002 0.00002 -0.10409 D76 3.01144 0.00000 0.00000 0.00002 0.00002 3.01146 D77 1.23209 0.00000 0.00000 0.00001 0.00001 1.23210 D78 -1.93554 0.00000 0.00000 0.00001 0.00001 -1.93553 D79 -2.69911 0.00000 0.00000 0.00001 0.00001 -2.69910 D80 0.41644 0.00000 0.00000 0.00001 0.00001 0.41645 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D83 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D84 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12851 0.00000 0.00000 0.00008 0.00008 -3.12842 D86 0.01312 0.00000 0.00000 0.00008 0.00008 0.01321 D87 0.01324 0.00000 0.00000 0.00009 0.00009 0.01333 D88 -3.12831 0.00000 0.00000 0.00009 0.00009 -3.12822 D89 -3.14098 0.00000 0.00000 0.00001 0.00001 -3.14097 D90 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D91 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14009 -0.00000 0.00000 0.00001 0.00001 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D94 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00001 -0.00001 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.859274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709319 5.285939 7.306045 2 9 0 -1.132022 7.888781 3.767518 3 9 0 3.824121 9.716023 3.925525 4 8 0 3.137194 5.681918 4.877139 5 1 0 3.382461 5.430045 3.960823 6 7 0 5.340667 7.387212 0.975003 7 7 0 4.515204 5.989805 2.530330 8 7 0 5.004575 7.109603 3.115730 9 7 0 2.011226 7.549457 8.469797 10 7 0 -0.426732 9.364334 15.448268 11 6 0 4.736989 6.207073 1.248176 12 6 0 5.486777 7.928387 2.170748 13 6 0 4.929778 7.268098 4.558644 14 6 0 3.523751 6.994314 5.055540 15 6 0 2.376770 8.047391 4.913037 16 6 0 1.038655 7.524829 4.553908 17 6 0 0.082882 8.355073 4.103154 18 6 0 0.275934 9.786766 4.206040 19 6 0 1.551926 10.216178 4.186386 20 6 0 2.586363 9.399775 4.374138 21 6 0 3.027479 7.622826 6.287173 22 6 0 2.277753 6.933949 7.357445 23 6 0 1.070677 5.488967 8.885062 24 6 0 1.324039 6.746132 9.352987 25 6 0 0.940337 7.292939 10.667590 26 6 0 0.255354 6.518258 11.610256 27 6 0 -0.098425 7.045790 12.839141 28 6 0 0.231083 8.369213 13.147877 29 6 0 0.915438 9.152991 12.215240 30 6 0 1.264203 8.615034 10.988331 31 6 0 -0.133005 8.920113 14.420712 32 1 0 4.453395 5.489540 0.491669 33 1 0 5.923071 8.890410 2.394973 34 1 0 0.834122 6.469443 4.670644 35 1 0 -0.580753 10.405317 4.467123 36 1 0 3.631559 8.428657 6.690248 37 1 0 0.555315 4.676037 9.373819 38 1 0 -0.006953 5.490358 11.388591 39 1 0 -0.628867 6.437772 13.562646 40 1 0 1.170587 10.178775 12.454916 41 1 0 1.794142 9.215703 10.260129 42 1 0 5.267054 8.269165 4.807789 43 1 0 5.591556 6.537607 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231555 0.000000 3 F 5.960364 5.284612 0.000000 4 O 2.845209 4.932312 4.201361 0.000000 5 H 3.743085 5.144250 4.308818 0.981443 0.000000 6 N 7.595007 7.067207 4.053253 4.794787 4.071878 7 N 5.583535 6.085055 4.038424 2.738834 1.908598 8 N 5.634111 6.220110 2.973662 2.937338 2.483214 9 N 2.563002 5.666266 5.350795 4.202702 5.167498 10 N 9.353705 11.794685 12.286864 11.747788 12.725956 11 C 6.834695 6.604583 4.507134 4.000562 3.130011 12 C 6.900942 6.808798 3.006545 4.229860 3.724812 13 C 4.674241 6.144635 2.759647 2.414697 2.475888 14 C 3.357898 4.912768 2.962239 1.379723 1.914499 15 C 3.714511 3.694453 2.419574 2.484954 2.961187 16 C 3.610634 2.337243 3.599308 2.811524 3.198953 17 C 4.724763 1.343901 3.985048 4.132025 4.411719 18 C 5.649962 2.403537 3.559961 5.048461 5.356460 19 C 5.836463 3.577122 2.341170 4.852806 5.129211 20 C 5.127273 4.059245 1.353998 3.791950 4.069811 21 C 2.869963 4.870404 3.254764 2.401533 3.216552 22 C 1.744046 5.042405 4.680733 2.908288 3.875455 23 C 1.715336 6.066321 7.074352 4.513444 5.440216 24 C 2.543732 6.207685 6.672931 4.945028 5.919850 25 C 3.989908 7.229156 7.722887 6.399289 7.376657 26 C 4.707319 8.081564 9.056318 7.371522 8.335277 27 C 6.081132 9.169150 10.097973 8.701889 9.672215 28 C 6.768956 9.491049 9.988773 9.169087 10.147505 29 C 6.299566 8.783753 8.803227 8.416191 9.385197 30 C 4.983998 7.642609 7.592666 7.032634 8.001065 31 C 8.198772 10.749522 11.244610 10.595277 11.573606 32 H 7.348954 6.905391 5.481835 4.582765 3.631180 33 H 7.407196 7.256823 2.725769 4.921044 4.569541 34 H 3.018608 2.587639 4.476112 2.442740 2.842223 35 H 6.285852 2.669513 4.491255 6.025093 6.380967 36 H 3.735089 5.614759 3.055828 3.328114 4.062449 37 H 2.445280 6.678281 8.109899 5.281859 6.153195 38 H 4.433346 8.068393 9.393121 7.233351 8.164772 39 H 6.777823 9.914793 11.110811 9.496977 10.454725 40 H 7.123268 9.274533 8.944601 9.028399 9.979601 41 H 4.916997 7.244112 6.670708 6.577843 7.518991 42 H 5.272419 6.494230 2.225723 3.351859 3.511359 43 H 4.670726 6.973361 3.800992 2.603780 2.692843 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202649 6.631718 6.149768 0.000000 10 N 15.705009 14.236688 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834768 15.436156 12 C 1.320615 2.198035 1.340119 7.204239 14.605618 13 C 3.609086 2.433097 1.453518 4.888172 12.315450 14 C 4.484010 2.892871 2.443153 3.775323 11.368029 15 C 4.972790 3.805766 3.318903 3.610001 10.981122 16 C 5.597751 4.305526 4.239020 4.034934 11.145322 17 C 6.194061 5.264384 5.171969 4.840981 11.401312 18 C 6.469079 5.932649 5.542204 5.118244 11.272084 19 C 5.715820 5.420864 4.766330 5.066554 11.466068 20 C 4.815675 4.329891 3.560369 4.530881 11.476774 21 C 5.798751 4.358205 3.772314 2.408734 9.944349 22 C 7.093833 5.403576 5.045648 1.298928 8.870311 23 C 9.187230 7.245565 7.168487 2.302758 7.767649 24 C 9.313158 7.569954 7.251333 1.377527 6.860949 25 C 10.645095 8.982918 8.578009 2.458231 5.386504 26 C 11.820495 10.043437 9.749962 3.742852 4.826564 27 C 13.055960 11.343379 10.981321 4.878061 3.505848 28 C 13.238242 11.693912 11.181092 5.072016 2.591290 29 C 12.208340 10.805625 10.183199 4.219054 3.506930 30 C 10.880802 9.433907 8.845030 2.834874 4.828224 31 C 14.597875 13.098615 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202763 33 H 2.148282 3.227061 2.129413 7.348753 14.523536 34 H 5.899917 4.285016 4.496693 4.121356 11.230642 35 H 7.507802 7.015461 6.624491 5.558389 11.031450 36 H 6.055551 4.902423 4.049970 2.562277 9.697841 37 H 10.039431 8.014988 8.054926 3.345665 7.735856 38 H 11.859086 9.958320 9.807018 4.102718 5.627155 39 H 13.963722 12.180892 11.888022 5.843205 3.487290 40 H 12.528799 11.279687 10.551762 4.847800 3.489254 41 H 10.106177 8.806838 8.110794 2.455360 5.645454 42 H 3.933639 3.308713 2.067980 4.952646 12.117689 43 H 4.151309 2.776763 2.082977 5.066563 12.358645 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072802 3.612201 1.516171 0.000000 15 C 4.731661 4.148067 2.692721 1.563600 0.000000 16 C 5.132448 5.062421 3.899587 2.590133 1.480742 17 C 5.867326 5.754853 4.988124 3.820770 2.452039 18 C 6.439268 5.894817 5.303422 4.366664 2.817584 19 C 5.903442 4.977935 4.498848 3.876072 2.431466 20 C 4.958849 3.928399 3.173277 2.670066 1.470811 21 C 5.506203 4.804838 2.594684 1.469093 1.578584 22 C 6.625659 6.179690 3.870166 2.618190 2.687878 23 C 8.501738 8.398495 6.064310 4.790499 4.901877 24 C 8.810606 8.385146 6.021588 4.834085 4.744963 25 C 10.213669 9.657652 7.296265 6.185330 5.978915 26 C 11.294007 10.883959 8.493394 7.339847 7.189673 27 C 12.587103 12.074274 9.690144 8.585293 8.363786 28 C 12.906623 12.178424 9.852163 8.844090 8.515875 29 C 11.981618 11.103541 8.848232 7.919879 7.528613 30 C 10.617398 9.800581 7.522736 6.552122 6.202356 31 C 14.303605 13.513959 11.208091 10.236552 9.872006 32 H 1.080547 3.136106 4.464359 4.894641 5.513934 33 H 3.149958 1.079869 2.880971 4.053460 4.430302 34 H 5.197547 5.479525 4.174302 2.767263 2.220008 35 H 7.501018 6.944310 6.341646 5.369184 3.808621 36 H 5.981101 4.911007 2.752455 2.177438 2.208697 37 H 9.265880 9.315650 7.002901 5.730057 5.880672 38 H 11.218141 11.004258 8.612773 7.405085 7.358896 39 H 13.434724 13.015313 10.614143 9.482870 9.297336 40 H 12.413085 11.377955 9.217086 8.392195 7.929541 41 H 9.946231 8.985034 6.792078 5.917252 5.504163 42 H 4.147775 2.668032 1.085340 2.173875 2.900691 43 H 3.891907 3.181904 1.092883 2.117785 3.553609 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448310 0.000000 19 C 2.764395 2.372494 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639931 3.738552 4.072438 3.649114 2.647986 22 C 3.121590 4.174621 4.698638 4.621198 3.882739 23 C 4.785881 5.661885 6.402807 6.682491 6.159558 24 C 4.870213 5.629379 6.069188 6.227915 5.781368 25 C 6.118869 6.704862 6.957890 7.136202 6.837813 26 C 7.170690 7.730473 8.093577 8.394615 8.130077 27 C 8.376606 8.835415 9.065513 9.361901 9.187252 28 C 8.673031 9.045948 9.053614 9.244687 9.142641 29 C 7.833397 8.193641 8.059648 8.123914 8.020958 30 C 6.530025 6.990619 6.953352 6.993776 6.790543 31 C 10.033615 10.335273 10.259524 10.452760 10.419149 32 H 5.683717 6.352597 7.050808 6.664126 5.818017 33 H 5.512108 6.108378 5.997797 4.906499 3.912821 34 H 1.081342 2.107606 3.395889 3.845487 3.427114 35 H 3.305635 2.185495 1.088432 2.159376 3.324212 36 H 3.479082 4.392218 4.390440 3.713412 2.720270 37 H 5.619678 6.445030 7.273483 7.654793 7.171866 38 H 7.207306 7.828937 8.374258 8.754156 8.438683 39 H 9.226033 9.678048 9.979003 10.341492 10.175453 40 H 8.335872 8.617477 8.306505 8.277404 8.240766 41 H 5.999232 6.448057 6.267621 6.160355 5.941918 42 H 4.300913 5.232546 5.251333 4.240187 2.941503 43 H 4.683037 5.874435 6.284339 5.528412 4.201696 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419865 28 C 7.446219 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511644 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772729 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049411 9.481290 10.915274 33 H 5.014024 6.460821 8.788446 8.611793 9.788551 34 H 2.958763 3.085246 4.333430 4.716028 6.054155 35 H 4.906544 5.345598 6.812922 6.394493 7.102563 36 H 1.084779 2.124169 4.474047 3.904576 4.934752 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723689 4.037669 2.672580 2.142901 42 H 2.760802 4.149635 6.477904 6.206917 7.349202 43 H 3.054659 4.068436 6.032759 6.077618 7.347041 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929157 13.251455 13.649177 12.782024 11.406997 33 H 11.075720 12.195970 12.177656 11.026467 9.778889 34 H 6.963877 8.241734 8.708402 8.008057 6.685934 35 H 8.175124 9.033811 8.953228 7.990008 7.009645 36 H 6.265370 7.323523 7.298475 6.198992 4.910460 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628811 9.735894 9.743104 8.636436 7.371671 43 H 8.471489 9.675022 9.898393 8.962370 7.650829 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464595 4.165145 0.000000 34 H 10.099750 5.614551 6.077595 0.000000 35 H 10.073740 8.081569 6.992030 4.187409 0.000000 36 H 8.612405 6.909140 4.890157 3.967742 5.156844 37 H 6.630015 9.733931 9.761047 5.041220 7.628300 38 H 4.579614 11.774448 11.296491 6.840821 8.508395 39 H 2.672859 14.056279 13.178021 9.011606 9.923319 40 H 2.673562 13.262166 11.200377 8.629441 8.180669 41 H 4.594748 10.787898 8.889013 6.301265 6.372929 42 H 11.045028 5.197812 2.576428 4.786303 6.235066 43 H 11.252531 4.795473 3.548603 4.771526 7.305764 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629238 2.244676 0.000000 39 H 8.327346 4.695985 2.451711 0.000000 40 H 6.507741 6.336549 4.950243 4.296534 0.000000 41 H 4.091405 4.788404 4.289005 4.949190 2.476574 42 H 2.498787 7.480621 8.879408 10.712768 8.882917 43 H 3.189325 6.905935 8.535980 10.559257 9.376685 41 42 43 41 H 0.000000 42 H 6.533381 0.000000 43 H 6.995684 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965441379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000036 0.000031 -0.000019 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 736 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2347 41. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001073 0.000000185 -0.000000468 2 9 0.000000604 0.000001980 -0.000000404 3 9 0.000001453 -0.000000245 0.000000574 4 8 -0.000000727 0.000000003 0.000000035 5 1 -0.000000439 -0.000000112 -0.000000298 6 7 0.000000683 -0.000000541 0.000000511 7 7 -0.000000035 -0.000000460 0.000000027 8 7 0.000000487 -0.000000640 0.000000531 9 7 -0.000000280 -0.000000207 -0.000000019 10 7 -0.000000344 -0.000000431 -0.000000432 11 6 0.000000140 -0.000000109 0.000000035 12 6 0.000000796 -0.000000605 0.000000359 13 6 0.000000108 -0.000000833 0.000000286 14 6 0.000000204 -0.000000216 0.000000031 15 6 0.000000281 0.000000197 0.000000166 16 6 0.000000460 0.000000786 -0.000000128 17 6 0.000000581 0.000001496 -0.000000215 18 6 0.000001339 0.000001165 0.000000085 19 6 0.000001574 0.000000685 0.000000277 20 6 0.000001102 0.000000288 0.000000433 21 6 -0.000000004 -0.000000343 0.000000065 22 6 -0.000000287 -0.000000120 -0.000000053 23 6 -0.000001200 0.000000156 -0.000000437 24 6 -0.000000703 -0.000000027 -0.000000277 25 6 -0.000000693 -0.000000110 -0.000000219 26 6 -0.000001114 0.000000114 -0.000000387 27 6 -0.000001051 -0.000000019 -0.000000547 28 6 -0.000000558 -0.000000166 -0.000000134 29 6 -0.000000039 -0.000000375 0.000000005 30 6 -0.000000121 -0.000000184 0.000000074 31 6 -0.000000537 0.000000070 0.000000287 32 1 -0.000000006 0.000000031 -0.000000014 33 1 0.000001235 -0.000000911 0.000000719 34 1 -0.000000191 0.000000940 -0.000000343 35 1 0.000001570 0.000001624 0.000000080 36 1 0.000000416 -0.000000603 0.000000315 37 1 -0.000001621 0.000000297 -0.000000695 38 1 -0.000001589 0.000000235 -0.000000648 39 1 -0.000001480 0.000000155 -0.000000565 40 1 0.000000386 -0.000000436 0.000000302 41 1 0.000000266 -0.000000392 0.000000231 42 1 0.000000645 -0.000001067 0.000000547 43 1 -0.000000237 -0.000001255 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000651 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 0.000000049 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 75 DE= 9.55D-12 DEPred=-2.86D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00198 0.00321 0.00445 0.00974 Eigenvalues --- 0.01282 0.01531 0.01571 0.01590 0.01826 Eigenvalues --- 0.01891 0.01956 0.01991 0.02081 0.02117 Eigenvalues --- 0.02141 0.02172 0.02183 0.02203 0.02214 Eigenvalues --- 0.02233 0.02238 0.02263 0.02310 0.02434 Eigenvalues --- 0.02484 0.02542 0.02595 0.02637 0.02858 Eigenvalues --- 0.03258 0.03712 0.04338 0.05293 0.05675 Eigenvalues --- 0.05823 0.05901 0.06689 0.06714 0.07524 Eigenvalues --- 0.08315 0.08420 0.09210 0.10297 0.12417 Eigenvalues --- 0.13109 0.14545 0.15763 0.15876 0.15977 Eigenvalues --- 0.15997 0.16001 0.16007 0.16031 0.16092 Eigenvalues --- 0.16605 0.17639 0.19817 0.20435 0.21101 Eigenvalues --- 0.22046 0.22488 0.22927 0.22957 0.24011 Eigenvalues --- 0.24058 0.24341 0.24414 0.24791 0.25007 Eigenvalues --- 0.25572 0.25818 0.26103 0.27265 0.28550 Eigenvalues --- 0.29295 0.30018 0.30719 0.32012 0.32556 Eigenvalues --- 0.33342 0.34275 0.34410 0.34947 0.35141 Eigenvalues --- 0.35209 0.35361 0.35383 0.35461 0.35475 Eigenvalues --- 0.35510 0.35675 0.35735 0.35823 0.36007 Eigenvalues --- 0.36024 0.36327 0.36770 0.40823 0.42424 Eigenvalues --- 0.42767 0.43980 0.44351 0.46112 0.46485 Eigenvalues --- 0.46887 0.48023 0.48444 0.49475 0.49935 Eigenvalues --- 0.51396 0.51466 0.52252 0.52675 0.53502 Eigenvalues --- 0.54835 0.56335 0.57387 0.58848 0.61038 Eigenvalues --- 0.64916 0.67490 1.31638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.71218877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49836 0.50164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 0.00000 -0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 0.00000 0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 -0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 0.00000 1.79663 A4 1.79575 0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A6 2.09485 0.00000 -0.00000 0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 -0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 -0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 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2.12078 A59 2.08838 -0.00000 -0.00000 0.00000 -0.00000 2.08838 A60 2.07403 0.00000 -0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 -0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 0.00000 -0.00000 0.00000 2.09593 A70 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 -0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 -0.00000 0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 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0.00000 -0.92812 D37 2.84913 0.00000 -0.00000 0.00001 0.00000 2.84914 D38 1.54097 -0.00000 -0.00000 0.00001 0.00000 1.54097 D39 -0.04135 -0.00000 -0.00000 -0.00000 -0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 -0.00000 -0.00000 -2.56471 D41 2.45217 0.00000 -0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 -0.00000 0.00000 0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 0.00000 0.00000 0.21265 D47 -2.86460 0.00000 0.00000 0.00001 0.00001 -2.86459 D48 0.29111 0.00000 0.00000 0.00001 0.00001 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00001 -0.27051 D50 2.88519 0.00000 0.00000 0.00001 0.00001 2.88520 D51 2.30469 0.00000 0.00001 0.00001 0.00001 2.30470 D52 -0.82279 0.00000 0.00000 0.00001 0.00001 -0.82278 D53 0.05475 -0.00000 -0.00001 -0.00001 -0.00002 0.05474 D54 3.05490 -0.00000 -0.00001 -0.00001 -0.00001 3.05489 D55 -2.49649 -0.00000 -0.00000 -0.00001 -0.00001 -2.49650 D56 0.50365 -0.00000 -0.00000 -0.00001 -0.00001 0.50365 D57 1.21947 -0.00000 -0.00001 -0.00001 -0.00002 1.21945 D58 -2.06357 -0.00000 -0.00001 -0.00001 -0.00001 -2.06358 D59 -0.20725 -0.00000 -0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 -0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 -0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 -0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 -0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 -0.00000 -0.00000 -2.84122 D68 0.48608 -0.00000 -0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00001 0.00001 2.75120 D74 -0.24385 0.00000 0.00000 0.00000 0.00001 -0.24384 D75 -0.10409 -0.00000 -0.00001 0.00001 -0.00000 -0.10410 D76 3.01146 0.00000 -0.00001 0.00001 0.00000 3.01146 D77 1.23210 -0.00000 -0.00001 0.00001 0.00000 1.23211 D78 -1.93553 0.00000 -0.00001 0.00001 0.00000 -1.93553 D79 -2.69910 -0.00000 -0.00001 0.00001 -0.00000 -2.69910 D80 0.41645 0.00000 -0.00001 0.00001 0.00000 0.41645 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 -0.00001 0.00000 -0.00001 3.14150 D84 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12842 -0.00000 -0.00004 -0.00000 -0.00005 -3.12847 D86 0.01321 -0.00000 -0.00004 -0.00000 -0.00005 0.01316 D87 0.01333 -0.00000 -0.00004 -0.00000 -0.00005 0.01328 D88 -3.12822 -0.00000 -0.00005 -0.00000 -0.00005 -3.12827 D89 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 -0.00001 0.00000 -0.00001 0.00155 D91 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00001 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.603719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709333 5.285937 7.306052 2 9 0 -1.132017 7.888752 3.767505 3 9 0 3.824116 9.716030 3.925541 4 8 0 3.137203 5.681920 4.877144 5 1 0 3.382474 5.430045 3.960830 6 7 0 5.340647 7.387224 0.975000 7 7 0 4.515212 5.989806 2.530333 8 7 0 5.004574 7.109611 3.115730 9 7 0 2.011229 7.549458 8.469800 10 7 0 -0.426732 9.364334 15.448270 11 6 0 4.736986 6.207078 1.248177 12 6 0 5.486758 7.928402 2.170744 13 6 0 4.929780 7.268106 4.558644 14 6 0 3.523755 6.994317 5.055543 15 6 0 2.376767 8.047390 4.913040 16 6 0 1.038656 7.524818 4.553909 17 6 0 0.082882 8.355053 4.103143 18 6 0 0.275925 9.786748 4.206019 19 6 0 1.551914 10.216170 4.186371 20 6 0 2.586354 9.399774 4.374139 21 6 0 3.027480 7.622829 6.287175 22 6 0 2.277759 6.933950 7.357449 23 6 0 1.070691 5.488965 8.885069 24 6 0 1.324045 6.746132 9.352991 25 6 0 0.940340 7.292940 10.667593 26 6 0 0.255312 6.518275 11.610239 27 6 0 -0.098468 7.045807 12.839124 28 6 0 0.231085 8.369214 13.147879 29 6 0 0.915484 9.152977 12.215261 30 6 0 1.264249 8.615021 10.988353 31 6 0 -0.133004 8.920115 14.420714 32 1 0 4.453396 5.489541 0.491672 33 1 0 5.923041 8.890430 2.394966 34 1 0 0.834128 6.469433 4.670653 35 1 0 -0.580768 10.405296 4.467091 36 1 0 3.631556 8.428664 6.690248 37 1 0 0.555336 4.676031 9.373828 38 1 0 -0.007034 5.490388 11.388557 39 1 0 -0.628945 6.437802 13.562613 40 1 0 1.170666 10.178749 12.454953 41 1 0 1.794221 9.215677 10.260166 42 1 0 5.267056 8.269172 4.807789 43 1 0 5.591559 6.537615 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960359 5.284617 0.000000 4 O 2.845208 4.932306 4.201361 0.000000 5 H 3.743084 5.144244 4.308823 0.981443 0.000000 6 N 7.595003 7.067177 4.053257 4.794784 4.071876 7 N 5.583536 6.085046 4.038435 2.738836 1.908599 8 N 5.634110 6.220098 2.973666 2.937338 2.483213 9 N 2.563002 5.666277 5.350783 4.202701 5.167498 10 N 9.353705 11.794704 12.286849 11.747787 12.725956 11 C 6.834693 6.604562 4.507145 4.000562 3.130011 12 C 6.900938 6.808774 3.006544 4.229857 3.724810 13 C 4.674240 6.144631 2.759645 2.414697 2.475885 14 C 3.357898 4.912766 2.962235 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484955 2.961190 16 C 3.610635 2.337243 3.599311 2.811521 3.198953 17 C 4.724769 1.343901 3.985051 4.132021 4.411716 18 C 5.649970 2.403536 3.559962 5.048458 5.356456 19 C 5.836470 3.577123 2.341170 4.852806 5.129211 20 C 5.127273 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870408 3.254755 2.401532 3.216552 22 C 1.744046 5.042413 4.680724 2.908288 3.875455 23 C 1.715336 6.066330 7.074344 4.513443 5.440216 24 C 2.543732 6.207695 6.672919 4.945027 5.919849 25 C 3.989908 7.229168 7.722874 6.399288 7.376657 26 C 4.707320 8.081545 9.056300 7.371523 8.335277 27 C 6.081132 9.169136 10.097955 8.701889 9.672215 28 C 6.768956 9.491065 9.988759 9.169086 10.147505 29 C 6.299566 8.783798 8.803217 8.416189 9.385196 30 C 4.983998 7.642657 7.592657 7.032632 8.001064 31 C 8.198772 10.749539 11.244595 10.595277 11.573606 32 H 7.348953 6.905370 5.481848 4.582765 3.631180 33 H 7.407190 7.256795 2.725759 4.921040 4.569538 34 H 3.018605 2.587638 4.476116 2.442738 2.842225 35 H 6.285865 2.669511 4.491255 6.025092 6.380965 36 H 3.735089 5.614763 3.055812 3.328113 4.062448 37 H 2.445280 6.678293 8.109891 5.281858 6.153194 38 H 4.433347 8.068344 9.393102 7.233354 8.164774 39 H 6.777823 9.914761 11.110791 9.496979 10.454726 40 H 7.123268 9.274599 8.944594 9.028396 9.979600 41 H 4.916996 7.244187 6.670704 6.577839 7.518989 42 H 5.272419 6.494232 2.225720 3.351859 3.511358 43 H 4.670724 6.973355 3.800989 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705004 14.236690 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315452 14 C 4.484006 2.892873 2.443153 3.775323 11.368029 15 C 4.972782 3.805771 3.318904 3.610000 10.981121 16 C 5.597736 4.305527 4.239016 4.034936 11.145325 17 C 6.194035 5.264378 5.171959 4.840991 11.401326 18 C 6.469050 5.932642 5.542194 5.118258 11.272105 19 C 5.715797 5.420862 4.766323 5.066565 11.466081 20 C 4.815665 4.329895 3.560369 4.530880 11.476773 21 C 5.798746 4.358207 3.772314 2.408735 9.944349 22 C 7.093828 5.403578 5.045647 1.298928 8.870311 23 C 9.187225 7.245567 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820491 10.043442 9.749967 3.742852 4.826564 27 C 13.055955 11.343383 10.981325 4.878061 3.505847 28 C 13.238237 11.693914 11.181092 5.072015 2.591290 29 C 12.208334 10.805625 10.183196 4.219053 3.506930 30 C 10.880797 9.433907 8.845025 2.834874 4.828224 31 C 14.597870 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348747 14.523530 34 H 5.899908 4.285020 4.496692 4.121352 11.230638 35 H 7.507770 7.015454 6.624482 5.558412 11.031483 36 H 6.055547 4.902424 4.049970 2.562278 9.697842 37 H 10.039427 8.014989 8.054926 3.345665 7.735857 38 H 11.859083 9.958326 9.807026 4.102719 5.627155 39 H 13.963718 12.180897 11.888029 5.843205 3.487289 40 H 12.528793 11.279685 10.551755 4.847799 3.489255 41 H 10.106170 8.806835 8.110786 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117690 43 H 4.151312 2.776758 2.082977 5.066566 12.358649 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612197 1.516171 0.000000 15 C 4.731659 4.148059 2.692723 1.563602 0.000000 16 C 5.132440 5.062407 3.899585 2.590132 1.480741 17 C 5.867309 5.754831 4.988122 3.820769 2.452039 18 C 6.439249 5.894792 5.303420 4.366664 2.817584 19 C 5.903430 4.977914 4.498849 3.876074 2.431468 20 C 4.958847 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790498 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744962 25 C 10.213668 9.657648 7.296266 6.185330 5.978913 26 C 11.294006 10.883959 8.493403 7.339848 7.189662 27 C 12.587101 12.074272 9.690152 8.585294 8.363777 28 C 12.906622 12.178420 9.852164 8.844089 8.515874 29 C 11.981616 11.103534 8.848226 7.919877 7.528619 30 C 10.617396 9.800574 7.522729 6.552120 6.202365 31 C 14.303604 13.513955 11.208092 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894641 5.513934 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197545 5.479517 4.174301 2.767262 2.220008 35 H 7.500996 6.944284 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265879 9.315646 7.002900 5.730056 5.880672 38 H 11.218140 11.004260 8.612789 7.405088 7.358878 39 H 13.434723 13.015314 10.614155 9.482872 9.297322 40 H 12.413083 11.377946 9.217075 8.392192 7.929554 41 H 9.946229 8.985024 6.792063 5.917248 5.504181 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072445 3.649121 2.647986 22 C 3.121592 4.174629 4.698650 4.621207 3.882739 23 C 4.785882 5.661894 6.402819 6.682499 6.159557 24 C 4.870214 5.629388 6.069202 6.227924 5.781367 25 C 6.118869 6.704872 6.957906 7.136212 6.837812 26 C 7.170673 7.730457 8.093566 8.394606 8.130064 27 C 8.376591 8.835404 9.065507 9.361895 9.187241 28 C 8.673033 9.045961 9.053633 9.244699 9.142640 29 C 7.833415 8.193678 8.059694 8.123946 8.020967 30 C 6.530046 6.990659 6.953400 6.993810 6.790554 31 C 10.033617 10.335287 10.259545 10.452773 10.419148 32 H 5.683711 6.352581 7.050789 6.664114 5.818016 33 H 5.512091 6.108352 5.997768 4.906472 3.912804 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392222 4.390449 3.713419 2.720268 37 H 5.619680 6.445040 7.273496 7.654803 7.171867 38 H 7.207273 7.828898 8.374224 8.754131 8.438662 39 H 9.226009 9.678022 9.978982 10.341475 10.175435 40 H 8.335902 8.617532 8.306571 8.277450 8.240784 41 H 5.999270 6.448122 6.267698 6.160412 5.941942 42 H 4.300916 5.232548 5.251338 4.240193 2.941508 43 H 4.683035 5.874432 6.284338 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345653 9.049409 9.481289 10.915273 33 H 5.014017 6.460815 8.788441 8.611787 9.788546 34 H 2.958760 3.085243 4.333426 4.716023 6.054150 35 H 4.906555 5.345615 6.812940 6.394515 7.102588 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054661 4.068437 6.032759 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782024 11.406997 33 H 11.075718 12.195968 12.177650 11.026457 9.778879 34 H 6.963854 8.241714 8.708398 8.008067 6.685946 35 H 8.175116 9.033810 8.953258 7.990070 7.009710 36 H 6.265375 7.323527 7.298476 6.198988 4.910456 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628820 9.735903 9.743106 8.636430 7.371664 43 H 8.471506 9.675038 9.898397 8.962361 7.650818 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099746 5.614550 6.077584 0.000000 35 H 10.073771 8.081547 6.991999 4.187408 0.000000 36 H 8.612406 6.909139 4.890151 3.967740 5.156857 37 H 6.630016 9.733929 9.761042 5.041217 7.628321 38 H 4.579614 11.774444 11.296493 6.840783 8.508360 39 H 2.672859 14.056276 13.178021 9.011577 9.923298 40 H 2.673562 13.262167 11.200364 8.629461 8.180757 41 H 4.594748 10.787899 8.888999 6.301293 6.373028 42 H 11.045030 5.197813 2.576430 4.786305 6.235074 43 H 11.252535 4.795470 3.548611 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091394 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879424 10.712781 8.882905 43 H 3.189330 6.905934 8.536009 10.559281 9.376667 41 42 43 41 H 0.000000 42 H 6.533365 0.000000 43 H 6.995659 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965807535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000037 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2338 1819. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001064 0.000000150 -0.000000432 2 9 0.000000557 0.000001964 -0.000000416 3 9 0.000001317 -0.000000281 0.000000582 4 8 -0.000000569 -0.000000051 -0.000000147 5 1 -0.000000535 -0.000000086 -0.000000212 6 7 0.000000741 -0.000000458 0.000000485 7 7 -0.000000123 -0.000000375 0.000000043 8 7 0.000000429 -0.000000650 0.000000331 9 7 -0.000000238 -0.000000180 -0.000000031 10 7 -0.000000438 -0.000000196 -0.000000004 11 6 0.000000191 -0.000000199 0.000000145 12 6 0.000000782 -0.000000639 0.000000427 13 6 0.000000098 -0.000000831 0.000000372 14 6 -0.000000004 -0.000000221 0.000000103 15 6 0.000000497 0.000000162 0.000000109 16 6 0.000000261 0.000000879 -0.000000189 17 6 0.000000784 0.000001300 -0.000000151 18 6 0.000001368 0.000001365 0.000000064 19 6 0.000001506 0.000000642 0.000000377 20 6 0.000001221 0.000000252 0.000000347 21 6 0.000000116 -0.000000277 0.000000114 22 6 -0.000000354 -0.000000128 -0.000000116 23 6 -0.000001236 0.000000157 -0.000000502 24 6 -0.000000702 -0.000000022 -0.000000229 25 6 -0.000000662 -0.000000066 -0.000000221 26 6 -0.000001137 0.000000086 -0.000000438 27 6 -0.000001076 0.000000045 -0.000000403 28 6 -0.000000531 -0.000000141 -0.000000134 29 6 -0.000000068 -0.000000316 0.000000075 30 6 -0.000000119 -0.000000258 0.000000042 31 6 -0.000000452 -0.000000252 -0.000000202 32 1 -0.000000020 0.000000020 -0.000000009 33 1 0.000001233 -0.000000944 0.000000748 34 1 -0.000000168 0.000000963 -0.000000381 35 1 0.000001580 0.000001599 0.000000079 36 1 0.000000394 -0.000000621 0.000000341 37 1 -0.000001623 0.000000310 -0.000000689 38 1 -0.000001536 0.000000228 -0.000000637 39 1 -0.000001429 0.000000154 -0.000000573 40 1 0.000000351 -0.000000453 0.000000274 41 1 0.000000238 -0.000000377 0.000000206 42 1 0.000000605 -0.000001032 0.000000543 43 1 -0.000000187 -0.000001222 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 76 DE= -3.64D-12 DEPred=-1.60D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00088 0.00262 0.00276 0.00433 0.00966 Eigenvalues --- 0.01271 0.01518 0.01563 0.01579 0.01826 Eigenvalues --- 0.01890 0.01955 0.01989 0.02082 0.02118 Eigenvalues --- 0.02140 0.02170 0.02182 0.02197 0.02214 Eigenvalues --- 0.02233 0.02238 0.02263 0.02313 0.02434 Eigenvalues --- 0.02478 0.02539 0.02594 0.02633 0.02858 Eigenvalues --- 0.03217 0.03706 0.04630 0.05288 0.05693 Eigenvalues --- 0.05826 0.05894 0.06693 0.06740 0.07537 Eigenvalues --- 0.08233 0.08496 0.09231 0.10279 0.12448 Eigenvalues --- 0.13107 0.14611 0.15754 0.15878 0.15984 Eigenvalues --- 0.15995 0.16001 0.16007 0.16030 0.16092 Eigenvalues --- 0.16586 0.17677 0.19791 0.20504 0.21098 Eigenvalues --- 0.22043 0.22466 0.22930 0.22959 0.24017 Eigenvalues --- 0.24066 0.24346 0.24421 0.24801 0.25006 Eigenvalues --- 0.25590 0.25851 0.26106 0.27117 0.28624 Eigenvalues --- 0.29381 0.30020 0.30690 0.31945 0.32592 Eigenvalues --- 0.33341 0.34284 0.34436 0.34950 0.35155 Eigenvalues --- 0.35224 0.35361 0.35383 0.35461 0.35475 Eigenvalues --- 0.35513 0.35674 0.35731 0.35826 0.36003 Eigenvalues --- 0.36037 0.36340 0.36778 0.40813 0.42418 Eigenvalues --- 0.42768 0.44004 0.44289 0.46120 0.46506 Eigenvalues --- 0.46893 0.48034 0.48451 0.49414 0.49960 Eigenvalues --- 0.51409 0.51541 0.52302 0.52632 0.53541 Eigenvalues --- 0.54831 0.56343 0.57330 0.58865 0.60977 Eigenvalues --- 0.64911 0.67494 1.33950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.60508469D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64038 0.35962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 0.00000 2.08838 A60 2.07403 -0.00000 -0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 -0.00000 0.00000 2.10893 A62 2.10110 -0.00000 -0.00000 0.00000 -0.00000 2.10110 A63 2.07316 0.00000 0.00000 -0.00000 0.00000 2.07316 A64 2.09070 -0.00000 -0.00000 0.00000 -0.00000 2.09070 A65 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 -0.00000 0.00000 2.09314 A68 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 A69 2.09593 0.00000 -0.00000 0.00000 -0.00000 2.09593 A70 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 -0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A76 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 -0.00000 0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D5 -0.81120 -0.00000 -0.00000 0.00000 0.00000 -0.81120 D6 1.74057 0.00000 -0.00000 0.00000 0.00000 1.74057 D7 2.96187 0.00000 -0.00000 0.00000 0.00000 2.96188 D8 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 -0.00000 0.00000 0.00000 3.13378 D10 0.00811 0.00000 -0.00000 0.00000 0.00000 0.00811 D11 -3.12961 -0.00000 -0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D13 3.12700 -0.00000 0.00000 -0.00000 -0.00000 3.12700 D14 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 0.00000 -0.00000 0.00000 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3.05489 D55 -2.49650 0.00000 0.00000 -0.00000 0.00000 -2.49650 D56 0.50365 0.00000 0.00000 -0.00000 0.00000 0.50365 D57 1.21945 0.00000 0.00001 -0.00000 0.00000 1.21946 D58 -2.06358 0.00000 0.00001 -0.00000 0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 0.00000 -2.56195 D61 2.31571 0.00000 -0.00000 0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 -0.00000 0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 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0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.884390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709329 5.285937 7.306050 2 9 0 -1.132018 7.888764 3.767509 3 9 0 3.824120 9.716028 3.925539 4 8 0 3.137199 5.681920 4.877141 5 1 0 3.382470 5.430044 3.960827 6 7 0 5.340649 7.387221 0.975000 7 7 0 4.515211 5.989804 2.530332 8 7 0 5.004575 7.109607 3.115730 9 7 0 2.011229 7.549457 8.469799 10 7 0 -0.426736 9.364335 15.448267 11 6 0 4.736986 6.207075 1.248177 12 6 0 5.486760 7.928398 2.170744 13 6 0 4.929780 7.268102 4.558644 14 6 0 3.523754 6.994316 5.055542 15 6 0 2.376768 8.047391 4.913040 16 6 0 1.038656 7.524824 4.553909 17 6 0 0.082883 8.355062 4.103147 18 6 0 0.275930 9.786756 4.206026 19 6 0 1.551920 10.216174 4.186377 20 6 0 2.586359 9.399775 4.374140 21 6 0 3.027481 7.622828 6.287174 22 6 0 2.277758 6.933949 7.357448 23 6 0 1.070687 5.488965 8.885067 24 6 0 1.324045 6.746131 9.352990 25 6 0 0.940340 7.292939 10.667592 26 6 0 0.255328 6.518268 11.610246 27 6 0 -0.098452 7.045801 12.839130 28 6 0 0.231083 8.369214 13.147878 29 6 0 0.915466 9.152982 12.215253 30 6 0 1.264232 8.615026 10.988344 31 6 0 -0.133007 8.920115 14.420712 32 1 0 4.453395 5.489539 0.491671 33 1 0 5.923046 8.890425 2.394967 34 1 0 0.834125 6.469438 4.670650 35 1 0 -0.580761 10.405305 4.467101 36 1 0 3.631558 8.428661 6.690248 37 1 0 0.555330 4.676032 9.373825 38 1 0 -0.007002 5.490376 11.388571 39 1 0 -0.628916 6.437790 13.562625 40 1 0 1.170634 10.178760 12.454938 41 1 0 1.794191 9.215687 10.260152 42 1 0 5.267057 8.269168 4.807789 43 1 0 5.591558 6.537610 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144247 4.308823 0.981443 0.000000 6 N 7.595003 7.067182 4.053256 4.794784 4.071875 7 N 5.583536 6.085052 4.038435 2.738836 1.908599 8 N 5.634110 6.220102 2.973666 2.937338 2.483213 9 N 2.563002 5.666275 5.350785 4.202701 5.167499 10 N 9.353705 11.794696 12.286852 11.747788 12.725956 11 C 6.834693 6.604568 4.507143 4.000561 3.130010 12 C 6.900938 6.808778 3.006543 4.229857 3.724809 13 C 4.674240 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610636 2.337243 3.599310 2.811522 3.198954 17 C 4.724769 1.343901 3.985050 4.132021 4.411718 18 C 5.649969 2.403536 3.559962 5.048459 5.356458 19 C 5.836469 3.577123 2.341170 4.852806 5.129212 20 C 5.127274 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066329 7.074346 4.513443 5.440216 24 C 2.543732 6.207693 6.672922 4.945027 5.919850 25 C 3.989908 7.229165 7.722877 6.399289 7.376657 26 C 4.707320 8.081554 9.056305 7.371523 8.335277 27 C 6.081132 9.169142 10.097960 8.701889 9.672215 28 C 6.768956 9.491059 9.988762 9.169086 10.147505 29 C 6.299566 8.783781 8.803218 8.416190 9.385196 30 C 4.983998 7.642639 7.592658 7.032632 8.001065 31 C 8.198772 10.749532 11.244598 10.595277 11.573606 32 H 7.348953 6.905377 5.481846 4.582765 3.631180 33 H 7.407190 7.256798 2.725758 4.921040 4.569538 34 H 3.018606 2.587638 4.476115 2.442738 2.842226 35 H 6.285863 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281858 6.153195 38 H 4.433347 8.068365 9.393108 7.233353 8.164774 39 H 6.777823 9.914774 11.110797 9.496978 10.454726 40 H 7.123268 9.274574 8.944594 9.028397 9.979601 41 H 4.916996 7.244159 6.670703 6.577840 7.518990 42 H 5.272419 6.494232 2.225721 3.351859 3.511358 43 H 4.670724 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705005 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605615 13 C 3.609086 2.433097 1.453518 4.888173 12.315452 14 C 4.484006 2.892874 2.443153 3.775323 11.368029 15 C 4.972783 3.805772 3.318905 3.609999 10.981120 16 C 5.597738 4.305529 4.239018 4.034935 11.145323 17 C 6.194039 5.264383 5.171963 4.840989 11.401320 18 C 6.469055 5.932647 5.542197 5.118255 11.272097 19 C 5.715801 5.420865 4.766326 5.066562 11.466076 20 C 4.815666 4.329897 3.560370 4.530880 11.476772 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820491 10.043441 9.749965 3.742852 4.826564 27 C 13.055955 11.343383 10.981324 4.878061 3.505847 28 C 13.238237 11.693914 11.181092 5.072015 2.591290 29 C 12.208335 10.805626 10.183198 4.219053 3.506930 30 C 10.880797 9.433908 8.845028 2.834874 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348747 14.523531 34 H 5.899908 4.285021 4.496692 4.121353 11.230638 35 H 7.507776 7.015459 6.624485 5.558406 11.031471 36 H 6.055547 4.902425 4.049970 2.562278 9.697842 37 H 10.039427 8.014989 8.054926 3.345665 7.735856 38 H 11.859083 9.958324 9.807023 4.102718 5.627155 39 H 13.963718 12.180896 11.888027 5.843205 3.487289 40 H 12.528794 11.279687 10.551758 4.847800 3.489255 41 H 10.106171 8.806837 8.110789 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117691 43 H 4.151312 2.776758 2.082976 5.066565 12.358649 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612197 1.516171 0.000000 15 C 4.731660 4.148059 2.692723 1.563602 0.000000 16 C 5.132443 5.062408 3.899586 2.590132 1.480741 17 C 5.867314 5.754834 4.988123 3.820769 2.452039 18 C 6.439255 5.894796 5.303421 4.366665 2.817584 19 C 5.903434 4.977917 4.498849 3.876073 2.431467 20 C 4.958848 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064310 4.790498 4.901876 24 C 8.810604 8.385142 6.021589 4.834085 4.744962 25 C 10.213668 9.657648 7.296266 6.185330 5.978913 26 C 11.294006 10.883958 8.493400 7.339848 7.189666 27 C 12.587101 12.074272 9.690149 8.585294 8.363780 28 C 12.906622 12.178421 9.852164 8.844090 8.515873 29 C 11.981617 11.103535 8.848229 7.919878 7.528615 30 C 10.617397 9.800576 7.522732 6.552120 6.202360 31 C 14.303604 13.513956 11.208093 10.236552 9.872003 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197546 5.479517 4.174302 2.767262 2.220008 35 H 7.501003 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265879 9.315646 7.002900 5.730057 5.880672 38 H 11.218140 11.004258 8.612783 7.405087 7.358885 39 H 13.434723 13.015313 10.614151 9.482871 9.297327 40 H 12.413083 11.377949 9.217080 8.392193 7.929547 41 H 9.946230 8.985027 6.792069 5.917249 5.504173 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121592 4.174628 4.698647 4.621205 3.882739 23 C 4.785883 5.661893 6.402817 6.682498 6.159558 24 C 4.870214 5.629387 6.069200 6.227922 5.781367 25 C 6.118869 6.704870 6.957902 7.136209 6.837812 26 C 7.170679 7.730465 8.093572 8.394611 8.130068 27 C 8.376596 8.835409 9.065511 9.361898 9.187244 28 C 8.673031 9.045956 9.053627 9.244694 9.142639 29 C 7.833407 8.193664 8.059677 8.123934 8.020962 30 C 6.530037 6.990645 6.953383 6.993798 6.790548 31 C 10.033615 10.335281 10.259537 10.452768 10.419147 32 H 5.683714 6.352586 7.050796 6.664119 5.818018 33 H 5.512092 6.108354 5.997771 4.906475 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713418 2.720269 37 H 5.619680 6.445038 7.273494 7.654801 7.171867 38 H 7.207286 7.828915 8.374239 8.754142 8.438670 39 H 9.226018 9.678033 9.978991 10.341483 10.175441 40 H 8.335889 8.617511 8.306547 8.277432 8.240776 41 H 5.999255 6.448098 6.267670 6.160391 5.941932 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014018 6.460815 8.788442 8.611788 9.788546 34 H 2.958761 3.085244 4.333428 4.716024 6.054151 35 H 4.906552 5.345611 6.812937 6.394510 7.102581 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206918 7.349203 43 H 3.054660 4.068436 6.032758 6.077619 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929156 13.251453 13.649177 12.782024 11.406997 33 H 11.075717 12.195967 12.177651 11.026459 9.778881 34 H 6.963862 8.241721 8.708398 8.008061 6.685940 35 H 8.175122 9.033813 8.953248 7.990048 7.009687 36 H 6.265374 7.323526 7.298476 6.198990 4.910458 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628817 9.735900 9.743106 8.636434 7.371668 43 H 8.471500 9.675033 9.898396 8.962366 7.650823 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099746 5.614551 6.077583 0.000000 35 H 10.073760 8.081555 6.992003 4.187408 0.000000 36 H 8.612406 6.909140 4.890151 3.967740 5.156854 37 H 6.630016 9.733929 9.761042 5.041219 7.628317 38 H 4.579614 11.774445 11.296490 6.840797 8.508377 39 H 2.672859 14.056277 13.178020 9.011587 9.923309 40 H 2.673562 13.262167 11.200367 8.629452 8.180724 41 H 4.594748 10.787899 8.889003 6.301281 6.372992 42 H 11.045030 5.197813 2.576430 4.786305 6.235073 43 H 11.252535 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629244 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507737 6.336550 4.950243 4.296534 0.000000 41 H 4.091398 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879418 10.712777 8.882911 43 H 3.189328 6.905933 8.535998 10.559272 9.376675 41 42 43 41 H 0.000000 42 H 6.533372 0.000000 43 H 6.995670 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965713573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000014 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3111 2928. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001067 0.000000120 -0.000000432 2 9 0.000000600 0.000001970 -0.000000409 3 9 0.000001471 -0.000000224 0.000000545 4 8 -0.000000587 -0.000000161 -0.000000157 5 1 -0.000000530 -0.000000055 -0.000000188 6 7 0.000000739 -0.000000464 0.000000382 7 7 -0.000000060 -0.000000283 0.000000105 8 7 0.000000351 -0.000000650 0.000000374 9 7 -0.000000253 -0.000000184 -0.000000030 10 7 -0.000000432 -0.000000221 -0.000000031 11 6 0.000000194 -0.000000210 0.000000107 12 6 0.000000759 -0.000000733 0.000000549 13 6 0.000000216 -0.000000862 0.000000248 14 6 0.000000059 -0.000000219 0.000000089 15 6 0.000000426 0.000000157 0.000000077 16 6 0.000000284 0.000000877 -0.000000177 17 6 0.000000728 0.000001389 -0.000000167 18 6 0.000001398 0.000001254 0.000000116 19 6 0.000001514 0.000000713 0.000000327 20 6 0.000001021 0.000000242 0.000000375 21 6 0.000000086 -0.000000296 0.000000190 22 6 -0.000000363 -0.000000118 -0.000000065 23 6 -0.000001203 0.000000156 -0.000000493 24 6 -0.000000703 -0.000000010 -0.000000297 25 6 -0.000000659 -0.000000074 -0.000000230 26 6 -0.000001171 0.000000079 -0.000000417 27 6 -0.000001071 0.000000149 -0.000000383 28 6 -0.000000549 -0.000000123 -0.000000070 29 6 -0.000000093 -0.000000370 0.000000164 30 6 -0.000000101 -0.000000230 0.000000070 31 6 -0.000000412 -0.000000281 -0.000000318 32 1 -0.000000028 0.000000026 -0.000000020 33 1 0.000001225 -0.000000922 0.000000738 34 1 -0.000000173 0.000000947 -0.000000362 35 1 0.000001588 0.000001599 0.000000055 36 1 0.000000410 -0.000000598 0.000000333 37 1 -0.000001622 0.000000309 -0.000000694 38 1 -0.000001577 0.000000237 -0.000000661 39 1 -0.000001460 0.000000167 -0.000000608 40 1 0.000000387 -0.000000483 0.000000274 41 1 0.000000274 -0.000000390 0.000000210 42 1 0.000000601 -0.000001024 0.000000558 43 1 -0.000000220 -0.000001206 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000035 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 77 DE= -2.91D-11 DEPred=-3.88D-12 R= 7.49D+00 Trust test= 7.49D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00063 0.00232 0.00363 0.00473 0.00990 Eigenvalues --- 0.01277 0.01544 0.01560 0.01593 0.01826 Eigenvalues --- 0.01890 0.01955 0.01980 0.02081 0.02118 Eigenvalues --- 0.02139 0.02172 0.02183 0.02213 0.02216 Eigenvalues --- 0.02234 0.02241 0.02270 0.02313 0.02438 Eigenvalues --- 0.02480 0.02541 0.02597 0.02637 0.02858 Eigenvalues --- 0.03215 0.03758 0.04240 0.05298 0.05685 Eigenvalues --- 0.05824 0.05899 0.06693 0.06727 0.07536 Eigenvalues --- 0.08347 0.08458 0.09213 0.10364 0.12409 Eigenvalues --- 0.13137 0.14472 0.15784 0.15877 0.15976 Eigenvalues --- 0.15999 0.16001 0.16009 0.16032 0.16091 Eigenvalues --- 0.16635 0.17686 0.19894 0.20474 0.21112 Eigenvalues --- 0.22050 0.22509 0.22933 0.22987 0.24012 Eigenvalues --- 0.24068 0.24337 0.24424 0.24821 0.25006 Eigenvalues --- 0.25584 0.25804 0.26151 0.27190 0.28583 Eigenvalues --- 0.29387 0.30003 0.30821 0.32005 0.32587 Eigenvalues --- 0.33345 0.34279 0.34402 0.34946 0.35114 Eigenvalues --- 0.35214 0.35364 0.35383 0.35463 0.35475 Eigenvalues --- 0.35497 0.35673 0.35734 0.35835 0.36001 Eigenvalues --- 0.36011 0.36333 0.36796 0.40748 0.42406 Eigenvalues --- 0.42767 0.44050 0.44614 0.46129 0.46521 Eigenvalues --- 0.46898 0.48037 0.48456 0.49492 0.50037 Eigenvalues --- 0.51496 0.51537 0.52270 0.52715 0.53654 Eigenvalues --- 0.54745 0.56351 0.57439 0.58870 0.61092 Eigenvalues --- 0.64917 0.67529 1.31661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.89938684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27085 0.72915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.18709 0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 -0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.376236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709330 5.285938 7.306050 2 9 0 -1.132019 7.888756 3.767506 3 9 0 3.824115 9.716029 3.925537 4 8 0 3.137201 5.681920 4.877143 5 1 0 3.382473 5.430045 3.960829 6 7 0 5.340650 7.387222 0.975001 7 7 0 4.515214 5.989805 2.530334 8 7 0 5.004575 7.109610 3.115730 9 7 0 2.011228 7.549458 8.469799 10 7 0 -0.426732 9.364334 15.448269 11 6 0 4.736989 6.207076 1.248178 12 6 0 5.486760 7.928400 2.170744 13 6 0 4.929779 7.268105 4.558644 14 6 0 3.523754 6.994317 5.055543 15 6 0 2.376766 8.047390 4.913039 16 6 0 1.038656 7.524820 4.553908 17 6 0 0.082881 8.355056 4.103145 18 6 0 0.275925 9.786751 4.206023 19 6 0 1.551914 10.216171 4.186374 20 6 0 2.586354 9.399774 4.374138 21 6 0 3.027479 7.622830 6.287174 22 6 0 2.277758 6.933950 7.357448 23 6 0 1.070688 5.488966 8.885068 24 6 0 1.324045 6.746132 9.352990 25 6 0 0.940340 7.292940 10.667592 26 6 0 0.255316 6.518273 11.610241 27 6 0 -0.098463 7.045805 12.839126 28 6 0 0.231085 8.369214 13.147879 29 6 0 0.915480 9.152978 12.215259 30 6 0 1.264245 8.615022 10.988350 31 6 0 -0.133004 8.920114 14.420713 32 1 0 4.453399 5.489539 0.491673 33 1 0 5.923044 8.890428 2.394967 34 1 0 0.834127 6.469434 4.670650 35 1 0 -0.580767 10.405298 4.467097 36 1 0 3.631555 8.428664 6.690247 37 1 0 0.555333 4.676032 9.373827 38 1 0 -0.007025 5.490385 11.388561 39 1 0 -0.628937 6.437798 13.562616 40 1 0 1.170658 10.178752 12.454949 41 1 0 1.794213 9.215680 10.260162 42 1 0 5.267055 8.269172 4.807789 43 1 0 5.591558 6.537615 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144246 4.308823 0.981443 0.000000 6 N 7.595003 7.067182 4.053256 4.794784 4.071876 7 N 5.583536 6.085051 4.038434 2.738836 1.908599 8 N 5.634111 6.220102 2.973666 2.937338 2.483213 9 N 2.563002 5.666276 5.350785 4.202701 5.167498 10 N 9.353705 11.794701 12.286853 11.747787 12.725956 11 C 6.834693 6.604567 4.507143 4.000561 3.130010 12 C 6.900939 6.808778 3.006543 4.229857 3.724810 13 C 4.674240 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961190 16 C 3.610635 2.337243 3.599310 2.811522 3.198954 17 C 4.724768 1.343901 3.985050 4.132021 4.411718 18 C 5.649968 2.403536 3.559962 5.048459 5.356458 19 C 5.836468 3.577123 2.341170 4.852806 5.129212 20 C 5.127273 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042412 4.680726 2.908288 3.875455 23 C 1.715336 6.066329 7.074346 4.513443 5.440216 24 C 2.543732 6.207694 6.672922 4.945027 5.919850 25 C 3.989908 7.229167 7.722877 6.399288 7.376657 26 C 4.707320 8.081547 9.056304 7.371523 8.335277 27 C 6.081132 9.169137 10.097959 8.701889 9.672215 28 C 6.768956 9.491063 9.988762 9.169086 10.147505 29 C 6.299566 8.783794 8.803220 8.416189 9.385196 30 C 4.983998 7.642652 7.592660 7.032632 8.001064 31 C 8.198772 10.749537 11.244598 10.595276 11.573606 32 H 7.348953 6.905376 5.481846 4.582765 3.631180 33 H 7.407191 7.256799 2.725759 4.921041 4.569538 34 H 3.018606 2.587638 4.476115 2.442738 2.842225 35 H 6.285861 2.669511 4.491255 6.025092 6.380966 36 H 3.735089 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678292 8.109893 5.281858 6.153195 38 H 4.433347 8.068349 9.393105 7.233354 8.164774 39 H 6.777823 9.914764 11.110795 9.496978 10.454726 40 H 7.123268 9.274592 8.944597 9.028396 9.979600 41 H 4.916996 7.244180 6.670706 6.577839 7.518989 42 H 5.272419 6.494232 2.225721 3.351859 3.511358 43 H 4.670724 6.973357 3.800990 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705005 14.236689 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605614 13 C 3.609086 2.433097 1.453518 4.888173 12.315451 14 C 4.484006 2.892873 2.443153 3.775323 11.368029 15 C 4.972783 3.805771 3.318905 3.610000 10.981121 16 C 5.597738 4.305529 4.239018 4.034936 11.145326 17 C 6.194039 5.264382 5.171963 4.840990 11.401324 18 C 6.469056 5.932647 5.542197 5.118256 11.272101 19 C 5.715802 5.420865 4.766326 5.066562 11.466078 20 C 4.815667 4.329896 3.560370 4.530880 11.476773 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093829 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820492 10.043441 9.749966 3.742852 4.826564 27 C 13.055956 11.343383 10.981324 4.878061 3.505847 28 C 13.238237 11.693913 11.181092 5.072015 2.591290 29 C 12.208335 10.805625 10.183196 4.219053 3.506930 30 C 10.880797 9.433907 8.845026 2.834874 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348748 14.523531 34 H 5.899908 4.285020 4.496692 4.121354 11.230641 35 H 7.507777 7.015458 6.624485 5.558407 11.031476 36 H 6.055547 4.902425 4.049970 2.562278 9.697841 37 H 10.039427 8.014989 8.054926 3.345665 7.735856 38 H 11.859083 9.958325 9.807026 4.102718 5.627155 39 H 13.963719 12.180896 11.888028 5.843205 3.487289 40 H 12.528794 11.279686 10.551756 4.847799 3.489255 41 H 10.106171 8.806836 8.110787 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117690 43 H 4.151312 2.776758 2.082976 5.066565 12.358647 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731660 4.148060 2.692723 1.563602 0.000000 16 C 5.132442 5.062409 3.899586 2.590132 1.480741 17 C 5.867314 5.754834 4.988123 3.820769 2.452039 18 C 6.439255 5.894797 5.303421 4.366664 2.817584 19 C 5.903434 4.977918 4.498849 3.876073 2.431467 20 C 4.958848 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790499 4.901876 24 C 8.810604 8.385143 6.021589 4.834085 4.744962 25 C 10.213668 9.657648 7.296266 6.185330 5.978913 26 C 11.294006 10.883959 8.493401 7.339848 7.189664 27 C 12.587101 12.074272 9.690150 8.585294 8.363778 28 C 12.906622 12.178420 9.852163 8.844089 8.515874 29 C 11.981617 11.103534 8.848226 7.919877 7.528619 30 C 10.617397 9.800575 7.522729 6.552120 6.202364 31 C 14.303604 13.513955 11.208092 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894641 5.513935 33 H 3.149958 1.079869 2.880973 4.053455 4.430292 34 H 5.197545 5.479517 4.174302 2.767262 2.220008 35 H 7.501003 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265879 9.315647 7.002900 5.730057 5.880672 38 H 11.218140 11.004260 8.612786 7.405088 7.358881 39 H 13.434723 13.015314 10.614153 9.482872 9.297324 40 H 12.413083 11.377947 9.217076 8.392192 7.929553 41 H 9.946229 8.985025 6.792064 5.917248 5.504180 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121593 4.174628 4.698647 4.621205 3.882738 23 C 4.785883 5.661892 6.402817 6.682497 6.159558 24 C 4.870215 5.629387 6.069200 6.227922 5.781367 25 C 6.118870 6.704871 6.957903 7.136210 6.837812 26 C 7.170676 7.730459 8.093566 8.394606 8.130065 27 C 8.376594 8.835405 9.065506 9.361895 9.187242 28 C 8.673034 9.045959 9.053630 9.244696 9.142640 29 C 7.833414 8.193674 8.059687 8.123941 8.020967 30 C 6.530044 6.990655 6.953394 6.993805 6.790553 31 C 10.033618 10.335285 10.259541 10.452770 10.419148 32 H 5.683713 6.352586 7.050795 6.664119 5.818018 33 H 5.512093 6.108355 5.997772 4.906476 3.912806 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619681 6.445038 7.273494 7.654801 7.171867 38 H 7.207278 7.828902 8.374226 8.754132 8.438665 39 H 9.226013 9.678025 9.978982 10.341476 10.175437 40 H 8.335900 8.617526 8.306563 8.277444 8.240783 41 H 5.999267 6.448115 6.267688 6.160405 5.941940 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345653 9.049409 9.481289 10.915273 33 H 5.014018 6.460816 8.788442 8.611788 9.788546 34 H 2.958761 3.085244 4.333428 4.716025 6.054153 35 H 4.906552 5.345611 6.812936 6.394510 7.102583 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206918 7.349203 43 H 3.054660 4.068436 6.032758 6.077619 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649177 12.782024 11.406997 33 H 11.075718 12.195968 12.177651 11.026458 9.778880 34 H 6.963859 8.241719 8.708401 8.008068 6.685947 35 H 8.175115 9.033807 8.953252 7.990061 7.009700 36 H 6.265375 7.323526 7.298475 6.198988 4.910456 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735901 9.743105 8.636430 7.371664 43 H 8.471503 9.675035 9.898395 8.962360 7.650817 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099748 5.614550 6.077584 0.000000 35 H 10.073765 8.081555 6.992004 4.187408 0.000000 36 H 8.612406 6.909140 4.890152 3.967741 5.156854 37 H 6.630016 9.733929 9.761042 5.041219 7.628316 38 H 4.579614 11.774445 11.296493 6.840790 8.508361 39 H 2.672859 14.056276 13.178021 9.011583 9.923298 40 H 2.673562 13.262167 11.200365 8.629462 8.180745 41 H 4.594748 10.787900 8.889000 6.301292 6.373015 42 H 11.045029 5.197813 2.576430 4.786305 6.235073 43 H 11.252533 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879422 10.712780 8.882905 43 H 3.189329 6.905933 8.536005 10.559277 9.376667 41 42 43 41 H 0.000000 42 H 6.533366 0.000000 43 H 6.995660 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965248592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000009 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 909 273. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3379 2626. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001071 0.000000140 -0.000000438 2 9 0.000000571 0.000001966 -0.000000415 3 9 0.000001375 -0.000000244 0.000000566 4 8 -0.000000578 -0.000000133 -0.000000163 5 1 -0.000000532 -0.000000054 -0.000000181 6 7 0.000000730 -0.000000452 0.000000401 7 7 -0.000000079 -0.000000329 0.000000070 8 7 0.000000343 -0.000000648 0.000000376 9 7 -0.000000237 -0.000000186 -0.000000022 10 7 -0.000000410 -0.000000257 -0.000000130 11 6 0.000000188 -0.000000204 0.000000127 12 6 0.000000802 -0.000000711 0.000000505 13 6 0.000000193 -0.000000852 0.000000317 14 6 0.000000027 -0.000000235 0.000000088 15 6 0.000000444 0.000000191 0.000000071 16 6 0.000000324 0.000000881 -0.000000162 17 6 0.000000726 0.000001369 -0.000000162 18 6 0.000001330 0.000001247 0.000000098 19 6 0.000001564 0.000000763 0.000000333 20 6 0.000001147 0.000000189 0.000000368 21 6 0.000000096 -0.000000293 0.000000157 22 6 -0.000000345 -0.000000126 -0.000000092 23 6 -0.000001203 0.000000164 -0.000000495 24 6 -0.000000714 -0.000000021 -0.000000253 25 6 -0.000000661 -0.000000071 -0.000000219 26 6 -0.000001099 0.000000071 -0.000000440 27 6 -0.000001050 -0.000000011 -0.000000409 28 6 -0.000000532 -0.000000161 -0.000000163 29 6 -0.000000071 -0.000000275 0.000000030 30 6 -0.000000148 -0.000000256 0.000000019 31 6 -0.000000499 -0.000000149 0.000000004 32 1 -0.000000025 0.000000029 -0.000000016 33 1 0.000001218 -0.000000926 0.000000742 34 1 -0.000000177 0.000000950 -0.000000364 35 1 0.000001584 0.000001605 0.000000064 36 1 0.000000403 -0.000000610 0.000000335 37 1 -0.000001631 0.000000312 -0.000000697 38 1 -0.000001526 0.000000228 -0.000000629 39 1 -0.000001421 0.000000147 -0.000000559 40 1 0.000000334 -0.000000441 0.000000271 41 1 0.000000220 -0.000000370 0.000000201 42 1 0.000000598 -0.000001032 0.000000549 43 1 -0.000000208 -0.000001209 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000039 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 78 DE= 8.19D-12 DEPred=-7.38D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00236 0.00264 0.00448 0.00958 Eigenvalues --- 0.01251 0.01502 0.01554 0.01582 0.01825 Eigenvalues --- 0.01889 0.01956 0.01989 0.02075 0.02117 Eigenvalues --- 0.02139 0.02170 0.02182 0.02197 0.02215 Eigenvalues --- 0.02233 0.02239 0.02263 0.02311 0.02432 Eigenvalues --- 0.02482 0.02538 0.02595 0.02632 0.02839 Eigenvalues --- 0.03173 0.03710 0.05009 0.05319 0.05729 Eigenvalues --- 0.05830 0.05912 0.06692 0.06773 0.07539 Eigenvalues --- 0.08211 0.08499 0.09225 0.10247 0.12493 Eigenvalues --- 0.13108 0.14790 0.15749 0.15874 0.15993 Eigenvalues --- 0.15998 0.16002 0.16008 0.16031 0.16091 Eigenvalues --- 0.16544 0.17669 0.19824 0.20506 0.21093 Eigenvalues --- 0.22046 0.22480 0.22939 0.22986 0.24018 Eigenvalues --- 0.24069 0.24337 0.24417 0.24796 0.25007 Eigenvalues --- 0.25613 0.25856 0.26128 0.27200 0.28669 Eigenvalues --- 0.29444 0.30085 0.30656 0.31915 0.32612 Eigenvalues --- 0.33343 0.34285 0.34432 0.34948 0.35158 Eigenvalues --- 0.35240 0.35359 0.35381 0.35461 0.35474 Eigenvalues --- 0.35531 0.35677 0.35734 0.35829 0.36005 Eigenvalues --- 0.36078 0.36362 0.36832 0.40885 0.42459 Eigenvalues --- 0.42769 0.43937 0.44428 0.46124 0.46445 Eigenvalues --- 0.46908 0.48104 0.48470 0.49336 0.49920 Eigenvalues --- 0.51378 0.51605 0.52314 0.52734 0.53537 Eigenvalues --- 0.54962 0.56358 0.57405 0.58878 0.61006 Eigenvalues --- 0.64911 0.67682 1.35626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.81254342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43215 0.56785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 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0.00000 -0.92812 D37 2.84913 -0.00000 -0.00000 0.00000 0.00000 2.84913 D38 1.54097 0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 0.00000 0.00000 -2.56471 D41 2.45216 -0.00000 0.00000 -0.00000 0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 0.00000 -0.07120 D43 0.09875 0.00000 -0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 -0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 0.00000 -0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 -0.00000 -0.00000 -0.00000 3.05489 D55 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2.75119 0.00000 -0.00000 0.00000 0.00000 2.75119 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 0.00000 0.00000 0.00000 0.00000 -0.10409 D76 3.01146 0.00000 0.00000 0.00000 0.00000 3.01146 D77 1.23210 0.00000 0.00000 0.00000 0.00000 1.23211 D78 -1.93553 0.00000 0.00000 0.00000 0.00000 -1.93553 D79 -2.69910 0.00000 0.00000 0.00000 0.00000 -2.69910 D80 0.41645 0.00000 0.00000 0.00000 0.00000 0.41645 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 D83 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D84 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D85 -3.12847 0.00000 0.00001 -0.00000 0.00001 -3.12846 D86 0.01316 0.00000 0.00001 -0.00000 0.00001 0.01317 D87 0.01329 0.00000 0.00001 -0.00000 0.00001 0.01330 D88 -3.12827 0.00000 0.00001 -0.00000 0.00001 -3.12826 D89 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D91 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.962592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709335 5.285936 7.306052 2 9 0 -1.132018 7.888762 3.767512 3 9 0 3.824120 9.716028 3.925540 4 8 0 3.137201 5.681920 4.877142 5 1 0 3.382471 5.430044 3.960828 6 7 0 5.340645 7.387222 0.974998 7 7 0 4.515210 5.989804 2.530332 8 7 0 5.004574 7.109608 3.115728 9 7 0 2.011230 7.549457 8.469800 10 7 0 -0.426741 9.364336 15.448265 11 6 0 4.736983 6.207076 1.248176 12 6 0 5.486758 7.928399 2.170742 13 6 0 4.929781 7.268102 4.558642 14 6 0 3.523755 6.994316 5.055542 15 6 0 2.376769 8.047391 4.913041 16 6 0 1.038657 7.524822 4.553911 17 6 0 0.082883 8.355060 4.103149 18 6 0 0.275930 9.786754 4.206027 19 6 0 1.551919 10.216173 4.186377 20 6 0 2.586358 9.399775 4.374141 21 6 0 3.027483 7.622828 6.287175 22 6 0 2.277761 6.933949 7.357449 23 6 0 1.070692 5.488964 8.885069 24 6 0 1.324047 6.746131 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255323 6.518270 11.610243 27 6 0 -0.098458 7.045803 12.839127 28 6 0 0.231081 8.369215 13.147877 29 6 0 0.915469 9.152981 12.215254 30 6 0 1.264237 8.615024 10.988346 31 6 0 -0.133010 8.920116 14.420710 32 1 0 4.453391 5.489540 0.491670 33 1 0 5.923043 8.890427 2.394965 34 1 0 0.834126 6.469437 4.670654 35 1 0 -0.580762 10.405303 4.467102 36 1 0 3.631560 8.428661 6.690248 37 1 0 0.555336 4.676030 9.373828 38 1 0 -0.007011 5.490379 11.388566 39 1 0 -0.628927 6.437794 13.562620 40 1 0 1.170642 10.178757 12.454941 41 1 0 1.794201 9.215684 10.260156 42 1 0 5.267058 8.269168 4.807788 43 1 0 5.591559 6.537610 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144246 4.308823 0.981443 0.000000 6 N 7.595002 7.067180 4.053256 4.794783 4.071875 7 N 5.583536 6.085050 4.038435 2.738836 1.908598 8 N 5.634110 6.220101 2.973666 2.937338 2.483212 9 N 2.563002 5.666273 5.350784 4.202701 5.167498 10 N 9.353705 11.794691 12.286850 11.747788 12.725956 11 C 6.834692 6.604565 4.507143 4.000561 3.130010 12 C 6.900938 6.808776 3.006542 4.229857 3.724809 13 C 4.674239 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610637 2.337243 3.599310 2.811522 3.198954 17 C 4.724770 1.343901 3.985051 4.132021 4.411718 18 C 5.649971 2.403536 3.559962 5.048459 5.356458 19 C 5.836470 3.577123 2.341170 4.852806 5.129212 20 C 5.127274 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066329 7.074345 4.513443 5.440215 24 C 2.543732 6.207691 6.672921 4.945027 5.919849 25 C 3.989908 7.229162 7.722875 6.399289 7.376657 26 C 4.707320 8.081547 9.056303 7.371523 8.335277 27 C 6.081132 9.169135 10.097958 8.701889 9.672215 28 C 6.768956 9.491055 9.988760 9.169086 10.147505 29 C 6.299566 8.783781 8.803217 8.416190 9.385196 30 C 4.983998 7.642640 7.592657 7.032632 8.001065 31 C 8.198772 10.749528 11.244596 10.595277 11.573606 32 H 7.348952 6.905374 5.481847 4.582764 3.631179 33 H 7.407190 7.256796 2.725758 4.921040 4.569538 34 H 3.018607 2.587638 4.476115 2.442738 2.842226 35 H 6.285865 2.669511 4.491255 6.025092 6.380966 36 H 3.735089 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678292 8.109893 5.281858 6.153194 38 H 4.433347 8.068355 9.393105 7.233353 8.164774 39 H 6.777823 9.914764 11.110794 9.496978 10.454726 40 H 7.123268 9.274575 8.944593 9.028397 9.979601 41 H 4.916996 7.244164 6.670703 6.577840 7.518990 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670723 6.973356 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705004 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605615 13 C 3.609086 2.433097 1.453518 4.888174 12.315454 14 C 4.484005 2.892873 2.443153 3.775323 11.368029 15 C 4.972782 3.805771 3.318904 3.609999 10.981118 16 C 5.597736 4.305529 4.239018 4.034933 11.145319 17 C 6.194037 5.264381 5.171962 4.840987 11.401316 18 C 6.469052 5.932646 5.542196 5.118254 11.272094 19 C 5.715799 5.420864 4.766325 5.066562 11.466073 20 C 4.815665 4.329896 3.560369 4.530879 11.476770 21 C 5.798745 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043441 9.749966 3.742852 4.826564 27 C 13.055955 11.343383 10.981325 4.878061 3.505847 28 C 13.238237 11.693914 11.181093 5.072015 2.591290 29 C 12.208335 10.805626 10.183198 4.219053 3.506930 30 C 10.880797 9.433908 8.845028 2.834874 4.828224 31 C 14.597871 13.098617 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348748 14.523532 34 H 5.899907 4.285021 4.496692 4.121350 11.230634 35 H 7.507773 7.015457 6.624484 5.558406 11.031468 36 H 6.055547 4.902425 4.049970 2.562279 9.697843 37 H 10.039426 8.014989 8.054925 3.345665 7.735856 38 H 11.859082 9.958325 9.807025 4.102718 5.627155 39 H 13.963718 12.180896 11.888028 5.843205 3.487289 40 H 12.528794 11.279687 10.551759 4.847800 3.489255 41 H 10.106171 8.806837 8.110789 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117693 43 H 4.151312 2.776758 2.082976 5.066567 12.358652 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148059 2.692723 1.563602 0.000000 16 C 5.132442 5.062407 3.899586 2.590132 1.480741 17 C 5.867312 5.754832 4.988122 3.820769 2.452039 18 C 6.439253 5.894794 5.303421 4.366664 2.817584 19 C 5.903432 4.977916 4.498849 3.876074 2.431467 20 C 4.958847 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790498 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296267 6.185330 5.978912 26 C 11.294005 10.883958 8.493402 7.339848 7.189664 27 C 12.587101 12.074272 9.690151 8.585294 8.363777 28 C 12.906622 12.178421 9.852166 8.844090 8.515872 29 C 11.981616 11.103535 8.848229 7.919878 7.528615 30 C 10.617396 9.800576 7.522732 6.552120 6.202361 31 C 14.303604 13.513956 11.208094 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197545 5.479517 4.174302 2.767262 2.220008 35 H 7.501000 6.944287 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880672 38 H 11.218139 11.004259 8.612785 7.405088 7.358882 39 H 13.434722 13.015313 10.614153 9.482872 9.297324 40 H 12.413083 11.377949 9.217080 8.392193 7.929548 41 H 9.946229 8.985026 6.792068 5.917249 5.504175 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647986 22 C 3.121592 4.174628 4.698648 4.621205 3.882738 23 C 4.785882 5.661893 6.402818 6.682498 6.159558 24 C 4.870213 5.629385 6.069199 6.227922 5.781367 25 C 6.118867 6.704867 6.957900 7.136208 6.837811 26 C 7.170675 7.730459 8.093567 8.394607 8.130066 27 C 8.376592 8.835403 9.065506 9.361895 9.187242 28 C 8.673028 9.045953 9.053624 9.244693 9.142638 29 C 7.833406 8.193664 8.059677 8.123934 8.020962 30 C 6.530037 6.990645 6.953385 6.993799 6.790549 31 C 10.033612 10.335278 10.259534 10.452766 10.419145 32 H 5.683712 6.352584 7.050793 6.664117 5.818017 33 H 5.512091 6.108353 5.997769 4.906473 3.912804 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713418 2.720269 37 H 5.619681 6.445039 7.273495 7.654802 7.171867 38 H 7.207280 7.828906 8.374232 8.754137 8.438667 39 H 9.226012 9.678025 9.978984 10.341478 10.175438 40 H 8.335890 8.617512 8.306549 8.277435 8.240777 41 H 5.999257 6.448102 6.267675 6.160395 5.941934 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014018 6.460815 8.788441 8.611788 9.788547 34 H 2.958760 3.085243 4.333426 4.716022 6.054148 35 H 4.906553 5.345612 6.812938 6.394509 7.102580 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349205 43 H 3.054661 4.068436 6.032758 6.077620 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782023 11.406996 33 H 11.075718 12.195968 12.177652 11.026459 9.778882 34 H 6.963857 8.241715 8.708394 8.008060 6.685939 35 H 8.175117 9.033807 8.953246 7.990049 7.009690 36 H 6.265375 7.323527 7.298476 6.198990 4.910458 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735902 9.743108 8.636434 7.371668 43 H 8.471504 9.675036 9.898399 8.962367 7.650823 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099742 5.614550 6.077583 0.000000 35 H 10.073757 8.081552 6.992001 4.187408 0.000000 36 H 8.612407 6.909140 4.890151 3.967740 5.156855 37 H 6.630015 9.733928 9.761042 5.041218 7.628319 38 H 4.579614 11.774444 11.296492 6.840790 8.508368 39 H 2.672859 14.056275 13.178021 9.011581 9.923301 40 H 2.673562 13.262166 11.200368 8.629452 8.180729 41 H 4.594748 10.787899 8.889002 6.301282 6.372999 42 H 11.045032 5.197813 2.576430 4.786305 6.235073 43 H 11.252537 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629245 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507737 6.336550 4.950243 4.296534 0.000000 41 H 4.091398 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879421 10.712780 8.882911 43 H 3.189329 6.905933 8.536002 10.559277 9.376676 41 42 43 41 H 0.000000 42 H 6.533372 0.000000 43 H 6.995669 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966630335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1921 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2470 2412. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 0.000000136 -0.000000442 2 9 0.000000572 0.000001958 -0.000000421 3 9 0.000001308 -0.000000270 0.000000586 4 8 -0.000000568 -0.000000123 -0.000000155 5 1 -0.000000532 -0.000000065 -0.000000184 6 7 0.000000770 -0.000000468 0.000000414 7 7 -0.000000089 -0.000000307 0.000000076 8 7 0.000000337 -0.000000666 0.000000310 9 7 -0.000000239 -0.000000198 -0.000000011 10 7 -0.000000369 -0.000000291 -0.000000183 11 6 0.000000194 -0.000000231 0.000000141 12 6 0.000000785 -0.000000669 0.000000549 13 6 0.000000165 -0.000000846 0.000000306 14 6 0.000000011 -0.000000217 0.000000095 15 6 0.000000465 0.000000218 0.000000091 16 6 0.000000304 0.000000888 -0.000000178 17 6 0.000000726 0.000001335 -0.000000167 18 6 0.000001327 0.000001292 0.000000061 19 6 0.000001597 0.000000671 0.000000355 20 6 0.000001199 0.000000254 0.000000356 21 6 0.000000107 -0.000000284 0.000000164 22 6 -0.000000361 -0.000000118 -0.000000106 23 6 -0.000001209 0.000000181 -0.000000486 24 6 -0.000000715 -0.000000018 -0.000000242 25 6 -0.000000666 -0.000000067 -0.000000217 26 6 -0.000001144 0.000000104 -0.000000500 27 6 -0.000001127 -0.000000094 -0.000000465 28 6 -0.000000500 -0.000000198 -0.000000232 29 6 0.000000050 -0.000000245 -0.000000016 30 6 -0.000000098 -0.000000314 0.000000017 31 6 -0.000000580 -0.000000042 0.000000230 32 1 -0.000000013 0.000000017 -0.000000019 33 1 0.000001217 -0.000000927 0.000000735 34 1 -0.000000175 0.000000939 -0.000000376 35 1 0.000001574 0.000001610 0.000000085 36 1 0.000000401 -0.000000614 0.000000334 37 1 -0.000001626 0.000000314 -0.000000699 38 1 -0.000001583 0.000000255 -0.000000648 39 1 -0.000001478 0.000000165 -0.000000559 40 1 0.000000388 -0.000000445 0.000000312 41 1 0.000000263 -0.000000385 0.000000229 42 1 0.000000598 -0.000001025 0.000000549 43 1 -0.000000204 -0.000001208 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000047 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 79 DE= 6.37D-12 DEPred=-5.96D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00227 0.00374 0.00523 0.00972 Eigenvalues --- 0.01274 0.01528 0.01562 0.01609 0.01827 Eigenvalues --- 0.01891 0.01955 0.01981 0.02082 0.02118 Eigenvalues --- 0.02141 0.02172 0.02183 0.02197 0.02215 Eigenvalues --- 0.02233 0.02239 0.02261 0.02317 0.02436 Eigenvalues --- 0.02474 0.02541 0.02599 0.02634 0.02857 Eigenvalues --- 0.03174 0.03808 0.04223 0.05292 0.05693 Eigenvalues --- 0.05821 0.05895 0.06692 0.06731 0.07505 Eigenvalues --- 0.08207 0.08369 0.09205 0.10311 0.12274 Eigenvalues --- 0.13112 0.14384 0.15780 0.15880 0.15973 Eigenvalues --- 0.15984 0.16001 0.16007 0.16027 0.16073 Eigenvalues --- 0.16622 0.17660 0.19892 0.20473 0.21108 Eigenvalues --- 0.22033 0.22530 0.22926 0.22991 0.23932 Eigenvalues --- 0.24046 0.24267 0.24349 0.24837 0.25004 Eigenvalues --- 0.25512 0.25733 0.26157 0.27057 0.28568 Eigenvalues --- 0.28940 0.29979 0.30551 0.31913 0.32555 Eigenvalues --- 0.33344 0.34239 0.34350 0.34944 0.35107 Eigenvalues --- 0.35201 0.35355 0.35374 0.35464 0.35473 Eigenvalues --- 0.35490 0.35643 0.35735 0.35832 0.36002 Eigenvalues --- 0.36021 0.36345 0.36808 0.40908 0.42422 Eigenvalues --- 0.42755 0.43317 0.44614 0.46113 0.46326 Eigenvalues --- 0.46894 0.47810 0.48459 0.49140 0.49725 Eigenvalues --- 0.51329 0.51505 0.52291 0.52753 0.53613 Eigenvalues --- 0.54627 0.56365 0.57368 0.58906 0.61048 Eigenvalues --- 0.64914 0.67571 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.07690260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53641 0.46359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000007 0.000004 NO Predicted change in Energy=-5.136853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709326 5.285940 7.306048 2 9 0 -1.132019 7.888758 3.767503 3 9 0 3.824115 9.716029 3.925535 4 8 0 3.137200 5.681921 4.877143 5 1 0 3.382474 5.430045 3.960829 6 7 0 5.340653 7.387219 0.975002 7 7 0 4.515217 5.989803 2.530336 8 7 0 5.004577 7.109609 3.115732 9 7 0 2.011226 7.549459 8.469799 10 7 0 -0.426726 9.364331 15.448272 11 6 0 4.736993 6.207073 1.248180 12 6 0 5.486761 7.928399 2.170745 13 6 0 4.929779 7.268106 4.558645 14 6 0 3.523753 6.994318 5.055542 15 6 0 2.376765 8.047391 4.913037 16 6 0 1.038655 7.524821 4.553906 17 6 0 0.082880 8.355057 4.103143 18 6 0 0.275925 9.786752 4.206021 19 6 0 1.551914 10.216172 4.186373 20 6 0 2.586354 9.399775 4.374137 21 6 0 3.027477 7.622831 6.287173 22 6 0 2.277755 6.933951 7.357447 23 6 0 1.070685 5.488967 8.885066 24 6 0 1.324042 6.746133 9.352989 25 6 0 0.940339 7.292940 10.667592 26 6 0 0.255319 6.518271 11.610242 27 6 0 -0.098459 7.045803 12.839128 28 6 0 0.231088 8.369212 13.147881 29 6 0 0.915479 9.152978 12.215259 30 6 0 1.264242 8.615023 10.988350 31 6 0 -0.132999 8.920112 14.420716 32 1 0 4.453405 5.489535 0.491675 33 1 0 5.923044 8.890428 2.394967 34 1 0 0.834126 6.469435 4.670647 35 1 0 -0.580768 10.405300 4.467096 36 1 0 3.631553 8.428665 6.690247 37 1 0 0.555328 4.676034 9.373825 38 1 0 -0.007021 5.490383 11.388562 39 1 0 -0.628930 6.437795 13.562619 40 1 0 1.170656 10.178752 12.454948 41 1 0 1.794208 9.215682 10.260160 42 1 0 5.267054 8.269173 4.807790 43 1 0 5.591557 6.537616 5.030691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960360 5.284615 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308822 0.981443 0.000000 6 N 7.595002 7.067184 4.053256 4.794783 4.071875 7 N 5.583536 6.085055 4.038436 2.738836 1.908598 8 N 5.634111 6.220104 2.973667 2.937338 2.483212 9 N 2.563002 5.666277 5.350787 4.202701 5.167498 10 N 9.353705 11.794707 12.286855 11.747787 12.725956 11 C 6.834692 6.604571 4.507144 4.000561 3.130010 12 C 6.900938 6.808779 3.006543 4.229856 3.724809 13 C 4.674241 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961190 16 C 3.610634 2.337243 3.599310 2.811522 3.198955 17 C 4.724766 1.343901 3.985050 4.132022 4.411719 18 C 5.649966 2.403536 3.559962 5.048459 5.356460 19 C 5.836466 3.577123 2.341170 4.852806 5.129213 20 C 5.127272 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680727 2.908288 3.875455 23 C 1.715336 6.066329 7.074346 4.513443 5.440216 24 C 2.543732 6.207696 6.672923 4.945027 5.919849 25 C 3.989908 7.229170 7.722879 6.399288 7.376657 26 C 4.707320 8.081552 9.056306 7.371523 8.335277 27 C 6.081132 9.169143 10.097961 8.701889 9.672215 28 C 6.768956 9.491068 9.988764 9.169086 10.147505 29 C 6.299566 8.783796 8.803222 8.416189 9.385196 30 C 4.983998 7.642653 7.592662 7.032632 8.001064 31 C 8.198772 10.749543 11.244601 10.595276 11.573606 32 H 7.348952 6.905381 5.481848 4.582764 3.631179 33 H 7.407191 7.256798 2.725758 4.921040 4.569537 34 H 3.018605 2.587638 4.476114 2.442738 2.842226 35 H 6.285859 2.669511 4.491255 6.025092 6.380968 36 H 3.735089 5.614762 3.055817 3.328113 4.062448 37 H 2.445280 6.678291 8.109894 5.281858 6.153194 38 H 4.433347 8.068356 9.393107 7.233353 8.164774 39 H 6.777823 9.914771 11.110797 9.496978 10.454726 40 H 7.123268 9.274594 8.944599 9.028396 9.979600 41 H 4.916996 7.244179 6.670708 6.577839 7.518989 42 H 5.272420 6.494232 2.225722 3.351859 3.511358 43 H 4.670724 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149768 0.000000 10 N 15.705005 14.236689 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605614 13 C 3.609086 2.433097 1.453518 4.888172 12.315449 14 C 4.484006 2.892874 2.443153 3.775323 11.368029 15 C 4.972784 3.805773 3.318905 3.610001 10.981124 16 C 5.597738 4.305531 4.239019 4.034938 11.145329 17 C 6.194041 5.264386 5.171964 4.840991 11.401329 18 C 6.469058 5.932650 5.542199 5.118256 11.272106 19 C 5.715804 5.420868 4.766328 5.066563 11.466082 20 C 4.815668 4.329899 3.560371 4.530881 11.476776 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767649 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820491 10.043441 9.749966 3.742852 4.826564 27 C 13.055956 11.343382 10.981324 4.878061 3.505848 28 C 13.238238 11.693913 11.181091 5.072015 2.591290 29 C 12.208335 10.805625 10.183196 4.219053 3.506930 30 C 10.880798 9.433907 8.845026 2.834874 4.828224 31 C 14.597871 13.098617 12.548915 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202763 33 H 2.148282 3.227062 2.129413 7.348748 14.523531 34 H 5.899907 4.285021 4.496693 4.121356 11.230645 35 H 7.507780 7.015462 6.624487 5.558407 11.031481 36 H 6.055548 4.902425 4.049971 2.562277 9.697840 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859083 9.958325 9.807024 4.102718 5.627155 39 H 13.963719 12.180896 11.888027 5.843205 3.487289 40 H 12.528795 11.279686 10.551756 4.847800 3.489255 41 H 10.106172 8.806836 8.110787 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117688 43 H 4.151312 2.776758 2.082976 5.066563 12.358643 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612196 1.516171 0.000000 15 C 4.731662 4.148060 2.692723 1.563602 0.000000 16 C 5.132444 5.062409 3.899586 2.590132 1.480741 17 C 5.867317 5.754835 4.988123 3.820769 2.452039 18 C 6.439259 5.894798 5.303421 4.366664 2.817584 19 C 5.903438 4.977919 4.498850 3.876073 2.431467 20 C 4.958851 3.928390 3.173278 2.670066 1.470810 21 C 5.506203 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687879 23 C 8.501736 8.398492 6.064310 4.790499 4.901876 24 C 8.810604 8.385142 6.021588 4.834085 4.744963 25 C 10.213668 9.657648 7.296265 6.185330 5.978915 26 C 11.294006 10.883958 8.493400 7.339848 7.189666 27 C 12.587101 12.074272 9.690149 8.585294 8.363780 28 C 12.906622 12.178420 9.852162 8.844089 8.515876 29 C 11.981617 11.103534 8.848225 7.919877 7.528621 30 C 10.617397 9.800575 7.522728 6.552120 6.202365 31 C 14.303605 13.513955 11.208090 10.236552 9.872007 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197546 5.479517 4.174302 2.767262 2.220008 35 H 7.501007 6.944291 6.341647 5.369185 3.808622 36 H 5.981101 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880672 38 H 11.218140 11.004259 8.612785 7.405088 7.358883 39 H 13.434723 13.015313 10.614151 9.482871 9.297326 40 H 12.413084 11.377948 9.217075 8.392193 7.929554 41 H 9.946230 8.985025 6.792064 5.917248 5.504180 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121593 4.174628 4.698646 4.621204 3.882739 23 C 4.785883 5.661892 6.402816 6.682497 6.159558 24 C 4.870216 5.629388 6.069200 6.227923 5.781368 25 C 6.118872 6.704874 6.957905 7.136211 6.837814 26 C 7.170679 7.730463 8.093570 8.394609 8.130068 27 C 8.376598 8.835410 9.065511 9.361898 9.187245 28 C 8.673037 9.045963 9.053633 9.244699 9.142643 29 C 7.833416 8.193676 8.059689 8.123943 8.020968 30 C 6.530046 6.990656 6.953395 6.993806 6.790554 31 C 10.033621 10.335289 10.259545 10.452774 10.419151 32 H 5.683716 6.352590 7.050800 6.664123 5.818021 33 H 5.512092 6.108355 5.997772 4.906476 3.912806 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390446 3.713416 2.720268 37 H 5.619681 6.445038 7.273493 7.654800 7.171867 38 H 7.207282 7.828907 8.374230 8.754136 8.438667 39 H 9.226017 9.678030 9.978988 10.341480 10.175440 40 H 8.335902 8.617528 8.306564 8.277445 8.240784 41 H 5.999268 6.448115 6.267687 6.160404 5.941940 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014018 6.460816 8.788442 8.611788 9.788546 34 H 2.958761 3.085245 4.333429 4.716027 6.054156 35 H 4.906551 5.345609 6.812935 6.394510 7.102584 36 H 1.084779 2.124169 4.474048 3.904576 4.934752 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206918 7.349202 43 H 3.054660 4.068435 6.032757 6.077617 7.347040 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929155 13.251453 13.649177 12.782025 11.406998 33 H 11.075718 12.195967 12.177651 11.026458 9.778880 34 H 6.963863 8.241723 8.708404 8.008071 6.685949 35 H 8.175118 9.033812 8.953255 7.990062 7.009701 36 H 6.265374 7.323526 7.298474 6.198987 4.910456 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628818 9.735900 9.743104 8.636430 7.371664 43 H 8.471500 9.675031 9.898391 8.962357 7.650815 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099752 5.614551 6.077583 0.000000 35 H 10.073769 8.081560 6.992004 4.187408 0.000000 36 H 8.612405 6.909140 4.890152 3.967741 5.156853 37 H 6.630016 9.733928 9.761042 5.041220 7.628315 38 H 4.579615 11.774445 11.296492 6.840794 8.508366 39 H 2.672859 14.056276 13.178020 9.011588 9.923304 40 H 2.673562 13.262168 11.200366 8.629464 8.180745 41 H 4.594748 10.787900 8.889001 6.301293 6.373013 42 H 11.045028 5.197813 2.576430 4.786305 6.235072 43 H 11.252529 4.795469 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629245 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879420 10.712778 8.882905 43 H 3.189328 6.905932 8.536000 10.559272 9.376665 41 42 43 41 H 0.000000 42 H 6.533367 0.000000 43 H 6.995659 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194841 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964145207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1996 1917. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 736 590. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001056 0.000000132 -0.000000427 2 9 0.000000559 0.000001955 -0.000000409 3 9 0.000001343 -0.000000245 0.000000590 4 8 -0.000000556 -0.000000110 -0.000000182 5 1 -0.000000542 -0.000000063 -0.000000168 6 7 0.000000720 -0.000000424 0.000000395 7 7 -0.000000089 -0.000000340 0.000000064 8 7 0.000000332 -0.000000644 0.000000317 9 7 -0.000000254 -0.000000175 -0.000000045 10 7 -0.000000442 -0.000000236 -0.000000100 11 6 0.000000162 -0.000000210 0.000000155 12 6 0.000000851 -0.000000719 0.000000537 13 6 0.000000186 -0.000000848 0.000000357 14 6 0.000000002 -0.000000273 0.000000085 15 6 0.000000486 0.000000221 0.000000068 16 6 0.000000315 0.000000875 -0.000000153 17 6 0.000000740 0.000001402 -0.000000164 18 6 0.000001349 0.000001221 0.000000101 19 6 0.000001550 0.000000770 0.000000325 20 6 0.000001159 0.000000189 0.000000344 21 6 0.000000102 -0.000000300 0.000000137 22 6 -0.000000329 -0.000000131 -0.000000087 23 6 -0.000001181 0.000000156 -0.000000498 24 6 -0.000000722 -0.000000022 -0.000000252 25 6 -0.000000650 -0.000000059 -0.000000213 26 6 -0.000001116 0.000000083 -0.000000418 27 6 -0.000001051 0.000000125 -0.000000372 28 6 -0.000000560 -0.000000147 -0.000000114 29 6 -0.000000115 -0.000000333 0.000000136 30 6 -0.000000136 -0.000000261 0.000000048 31 6 -0.000000417 -0.000000243 -0.000000210 32 1 -0.000000036 0.000000036 -0.000000020 33 1 0.000001210 -0.000000930 0.000000739 34 1 -0.000000183 0.000000951 -0.000000362 35 1 0.000001589 0.000001608 0.000000061 36 1 0.000000398 -0.000000605 0.000000340 37 1 -0.000001636 0.000000305 -0.000000696 38 1 -0.000001545 0.000000220 -0.000000643 39 1 -0.000001432 0.000000160 -0.000000590 40 1 0.000000345 -0.000000465 0.000000263 41 1 0.000000244 -0.000000372 0.000000201 42 1 0.000000594 -0.000001034 0.000000543 43 1 -0.000000189 -0.000001216 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000034 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 80 DE= -1.82D-12 DEPred=-5.14D-12 R= 3.54D-01 Trust test= 3.54D-01 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00077 0.00221 0.00276 0.00427 0.00971 Eigenvalues --- 0.01268 0.01509 0.01561 0.01580 0.01825 Eigenvalues --- 0.01888 0.01955 0.01980 0.02078 0.02117 Eigenvalues --- 0.02137 0.02170 0.02183 0.02202 0.02214 Eigenvalues --- 0.02233 0.02240 0.02268 0.02319 0.02433 Eigenvalues --- 0.02480 0.02539 0.02594 0.02635 0.02833 Eigenvalues --- 0.03224 0.03723 0.04866 0.05252 0.05697 Eigenvalues --- 0.05823 0.05921 0.06692 0.06760 0.07527 Eigenvalues --- 0.08252 0.08448 0.09212 0.10309 0.12483 Eigenvalues --- 0.13114 0.14686 0.15761 0.15875 0.15983 Eigenvalues --- 0.15996 0.16001 0.16008 0.16030 0.16080 Eigenvalues --- 0.16561 0.17668 0.19890 0.20519 0.21096 Eigenvalues --- 0.22046 0.22489 0.22925 0.22992 0.24020 Eigenvalues --- 0.24072 0.24332 0.24381 0.24826 0.25009 Eigenvalues --- 0.25630 0.25790 0.26094 0.27143 0.28653 Eigenvalues --- 0.29148 0.30086 0.30601 0.31937 0.32584 Eigenvalues --- 0.33344 0.34262 0.34389 0.34947 0.35150 Eigenvalues --- 0.35237 0.35353 0.35379 0.35460 0.35473 Eigenvalues --- 0.35513 0.35660 0.35725 0.35830 0.36002 Eigenvalues --- 0.36061 0.36363 0.36814 0.40824 0.42419 Eigenvalues --- 0.42762 0.43585 0.44261 0.46125 0.46429 Eigenvalues --- 0.46913 0.48072 0.48464 0.49288 0.49821 Eigenvalues --- 0.51368 0.51585 0.52306 0.52694 0.53467 Eigenvalues --- 0.54758 0.56340 0.57322 0.58903 0.61032 Eigenvalues --- 0.64921 0.67586 1.31187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.72877946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66690 0.33310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 0.00000 2.53954 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 -0.00000 0.00000 -0.00000 1.90734 A6 2.09485 0.00000 -0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 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0.00000 3.14127 A77 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 -0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D5 -0.81120 0.00000 -0.00000 -0.00000 -0.00000 -0.81120 D6 1.74057 0.00000 -0.00000 -0.00000 -0.00000 1.74057 D7 2.96188 -0.00000 -0.00000 -0.00000 -0.00000 2.96187 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 -0.00000 -0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 -0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D18 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0.00000 0.00000 -0.92812 D37 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 0.00000 0.00000 -2.56471 D41 2.45216 -0.00000 -0.00000 0.00000 0.00000 2.45217 D42 -0.07120 -0.00000 0.00000 0.00000 0.00000 -0.07119 D43 0.09875 0.00000 -0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 -0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 -0.00000 -0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 -0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 -0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 0.00000 -0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 0.00000 -0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 -0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 -0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 -0.00000 0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 -0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 -0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 -0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 -0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75119 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 0.00000 0.00000 0.00001 0.00001 -0.10409 D76 3.01145 0.00000 0.00000 0.00001 0.00001 3.01146 D77 1.23210 0.00000 0.00000 0.00001 0.00001 1.23211 D78 -1.93553 0.00000 0.00000 0.00001 0.00001 -1.93552 D79 -2.69910 0.00000 0.00000 0.00001 0.00001 -2.69909 D80 0.41645 0.00000 0.00000 0.00001 0.00001 0.41646 D81 0.00623 -0.00000 -0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 D83 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12846 0.00000 0.00000 -0.00001 -0.00000 -3.12847 D86 0.01317 0.00000 0.00000 -0.00000 -0.00000 0.01316 D87 0.01329 0.00000 0.00000 -0.00001 -0.00000 0.01329 D88 -3.12826 0.00000 0.00000 -0.00000 -0.00000 -3.12827 D89 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D91 0.00059 0.00000 0.00000 -0.00000 0.00000 0.00059 D92 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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=-4.640678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709346 5.285932 7.306056 2 9 0 -1.132018 7.888761 3.767523 3 9 0 3.824120 9.716027 3.925539 4 8 0 3.137202 5.681919 4.877141 5 1 0 3.382470 5.430045 3.960826 6 7 0 5.340641 7.387225 0.974995 7 7 0 4.515204 5.989808 2.530327 8 7 0 5.004572 7.109609 3.115725 9 7 0 2.011234 7.549456 8.469800 10 7 0 -0.426753 9.364341 15.448259 11 6 0 4.736976 6.207080 1.248172 12 6 0 5.486758 7.928399 2.170739 13 6 0 4.929782 7.268102 4.558639 14 6 0 3.523757 6.994315 5.055542 15 6 0 2.376771 8.047390 4.913043 16 6 0 1.038658 7.524822 4.553917 17 6 0 0.082883 8.355059 4.103157 18 6 0 0.275930 9.786753 4.206034 19 6 0 1.551920 10.216172 4.186381 20 6 0 2.586359 9.399773 4.374143 21 6 0 3.027487 7.622826 6.287176 22 6 0 2.277767 6.933946 7.357451 23 6 0 1.070701 5.488961 8.885072 24 6 0 1.324051 6.746129 9.352992 25 6 0 0.940342 7.292939 10.667592 26 6 0 0.255318 6.518272 11.610240 27 6 0 -0.098467 7.045806 12.839122 28 6 0 0.231076 8.369217 13.147873 29 6 0 0.915470 9.152981 12.215253 30 6 0 1.264241 8.615023 10.988347 31 6 0 -0.133020 8.920120 14.420705 32 1 0 4.453381 5.489546 0.491665 33 1 0 5.923046 8.890425 2.394963 34 1 0 0.834128 6.469436 4.670660 35 1 0 -0.580761 10.405302 4.467111 36 1 0 3.631566 8.428659 6.690249 37 1 0 0.555348 4.676026 9.373832 38 1 0 -0.007019 5.490382 11.388562 39 1 0 -0.628940 6.437799 13.562613 40 1 0 1.170644 10.178757 12.454941 41 1 0 1.794209 9.215681 10.260158 42 1 0 5.267059 8.269168 4.807785 43 1 0 5.591561 6.537609 5.030680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231567 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144245 4.308821 0.981443 0.000000 6 N 7.595003 7.067183 4.053254 4.794784 4.071876 7 N 5.583535 6.085047 4.038430 2.738835 1.908598 8 N 5.634109 6.220101 2.973664 2.937338 2.483213 9 N 2.563002 5.666266 5.350784 4.202702 5.167499 10 N 9.353705 11.794673 12.286850 11.747789 12.725957 11 C 6.834692 6.604564 4.507139 4.000561 3.130010 12 C 6.900938 6.808780 3.006542 4.229858 3.724810 13 C 4.674238 6.144632 2.759645 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484955 2.961190 16 C 3.610640 2.337243 3.599310 2.811522 3.198953 17 C 4.724774 1.343901 3.985051 4.132021 4.411716 18 C 5.649975 2.403536 3.559962 5.048458 5.356456 19 C 5.836473 3.577123 2.341170 4.852806 5.129210 20 C 5.127276 4.059246 1.353999 3.791949 4.069812 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042409 4.680726 2.908288 3.875455 23 C 1.715336 6.066327 7.074346 4.513443 5.440216 24 C 2.543732 6.207685 6.672921 4.945028 5.919850 25 C 3.989908 7.229151 7.722875 6.399289 7.376658 26 C 4.707320 8.081532 9.056302 7.371524 8.335278 27 C 6.081132 9.169118 10.097957 8.701890 9.672216 28 C 6.768956 9.491040 9.988760 9.169087 10.147505 29 C 6.299566 8.783770 8.803217 8.416190 9.385197 30 C 4.983998 7.642631 7.592658 7.032633 8.001065 31 C 8.198772 10.749511 11.244596 10.595278 11.573606 32 H 7.348952 6.905371 5.481842 4.582764 3.631179 33 H 7.407191 7.256803 2.725761 4.921041 4.569539 34 H 3.018609 2.587638 4.476115 2.442739 2.842226 35 H 6.285870 2.669511 4.491255 6.025092 6.380965 36 H 3.735088 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281858 6.153194 38 H 4.433347 8.068338 9.393104 7.233354 8.164774 39 H 6.777823 9.914745 11.110793 9.496979 10.454727 40 H 7.123268 9.274566 8.944594 9.028397 9.979601 41 H 4.916996 7.244159 6.670704 6.577841 7.518990 42 H 5.272416 6.494232 2.225721 3.351859 3.511358 43 H 4.670720 6.973356 3.800990 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149769 0.000000 10 N 15.705005 14.236691 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204237 14.605617 13 C 3.609086 2.433097 1.453518 4.888176 12.315457 14 C 4.484006 2.892872 2.443153 3.775323 11.368030 15 C 4.972783 3.805769 3.318904 3.609996 10.981114 16 C 5.597739 4.305526 4.239018 4.034928 11.145310 17 C 6.194039 5.264378 5.171962 4.840981 11.401303 18 C 6.469053 5.932641 5.542195 5.118249 11.272081 19 C 5.715799 5.420860 4.766324 5.066559 11.466065 20 C 4.815665 4.329892 3.560368 4.530877 11.476765 21 C 5.798746 4.358206 3.772314 2.408735 9.944350 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313154 7.569955 7.251334 1.377527 6.860949 25 C 10.645091 8.982920 8.578011 2.458231 5.386504 26 C 11.820492 10.043441 9.749968 3.742852 4.826564 27 C 13.055956 11.343383 10.981326 4.878061 3.505847 28 C 13.238238 11.693914 11.181095 5.072015 2.591290 29 C 12.208335 10.805625 10.183199 4.219053 3.506930 30 C 10.880797 9.433908 8.845028 2.834874 4.828224 31 C 14.597871 13.098618 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202759 33 H 2.148282 3.227062 2.129413 7.348750 14.523535 34 H 5.899911 4.285019 4.496693 4.121345 11.230624 35 H 7.507774 7.015453 6.624484 5.558400 11.031452 36 H 6.055547 4.902423 4.049970 2.562280 9.697845 37 H 10.039427 8.014988 8.054925 3.345665 7.735856 38 H 11.859083 9.958325 9.807026 4.102718 5.627155 39 H 13.963719 12.180897 11.888030 5.843205 3.487289 40 H 12.528795 11.279687 10.551759 4.847800 3.489255 41 H 10.106171 8.806836 8.110789 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117697 43 H 4.151312 2.776759 2.082977 5.066570 12.358660 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516172 0.000000 15 C 4.731658 4.148061 2.692723 1.563602 0.000000 16 C 5.132441 5.062411 3.899586 2.590132 1.480741 17 C 5.867310 5.754836 4.988122 3.820769 2.452039 18 C 6.439250 5.894797 5.303421 4.366665 2.817584 19 C 5.903429 4.977918 4.498849 3.876074 2.431467 20 C 4.958844 3.928389 3.173278 2.670066 1.470810 21 C 5.506201 4.804834 2.594685 1.469092 1.578584 22 C 6.625657 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064310 4.790498 4.901876 24 C 8.810604 8.385144 6.021591 4.834085 4.744959 25 C 10.213667 9.657650 7.296269 6.185330 5.978909 26 C 11.294005 10.883960 8.493405 7.339848 7.189660 27 C 12.587101 12.074274 9.690155 8.585294 8.363773 28 C 12.906621 12.178423 9.852169 8.844090 8.515868 29 C 11.981616 11.103537 8.848232 7.919878 7.528612 30 C 10.617396 9.800577 7.522734 6.552121 6.202358 31 C 14.303603 13.513958 11.208098 10.236553 9.871997 32 H 1.080547 3.136106 4.464358 4.894640 5.513933 33 H 3.149958 1.079869 2.880973 4.053456 4.430294 34 H 5.197546 5.479520 4.174302 2.767262 2.220008 35 H 7.500997 6.944289 6.341647 5.369186 3.808622 36 H 5.981099 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315647 7.002900 5.730056 5.880672 38 H 11.218140 11.004261 8.612789 7.405088 7.358878 39 H 13.434722 13.015315 10.614157 9.482872 9.297319 40 H 12.413082 11.377950 9.217082 8.392194 7.929545 41 H 9.946229 8.985027 6.792069 5.917249 5.504173 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072444 3.649120 2.647986 22 C 3.121590 4.174626 4.698647 4.621205 3.882739 23 C 4.785881 5.661892 6.402818 6.682499 6.159558 24 C 4.870208 5.629380 6.069195 6.227920 5.781365 25 C 6.118860 6.704859 6.957893 7.136204 6.837808 26 C 7.170666 7.730447 8.093557 8.394600 8.130062 27 C 8.376583 8.835390 9.065494 9.361887 9.187237 28 C 8.673020 9.045941 9.053613 9.244685 9.142634 29 C 7.833400 8.193655 8.059669 8.123929 8.020959 30 C 6.530032 6.990639 6.953379 6.993795 6.790547 31 C 10.033603 10.335265 10.259522 10.452758 10.419141 32 H 5.683710 6.352581 7.050788 6.664112 5.818013 33 H 5.512096 6.108359 5.997775 4.906478 3.912808 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392222 4.390448 3.713419 2.720270 37 H 5.619680 6.445039 7.273496 7.654803 7.171868 38 H 7.207271 7.828894 8.374220 8.754129 8.438662 39 H 9.226002 9.678011 9.978971 10.341469 10.175433 40 H 8.335884 8.617505 8.306542 8.277430 8.240774 41 H 5.999254 6.448098 6.267672 6.160394 5.941933 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338138 7.345651 9.049408 9.481287 10.915271 33 H 5.014019 6.460817 8.788443 8.611790 9.788549 34 H 2.958759 3.085240 4.333424 4.716016 6.054141 35 H 4.906553 5.345611 6.812938 6.394505 7.102572 36 H 1.084779 2.124170 4.474048 3.904578 4.934755 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206920 7.349206 43 H 3.054661 4.068437 6.032758 6.077623 7.347050 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929153 13.251451 13.649174 12.782022 11.406995 33 H 11.075720 12.195971 12.177655 11.026462 9.778884 34 H 6.963847 8.241705 8.708385 8.008053 6.685933 35 H 8.175104 9.033792 8.953232 7.990039 7.009683 36 H 6.265377 7.323529 7.298478 6.198992 4.910459 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628822 9.735906 9.743111 8.636437 7.371670 43 H 8.471509 9.675043 9.898405 8.962371 7.650827 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099732 5.614550 6.077588 0.000000 35 H 10.073742 8.081547 6.992007 4.187408 0.000000 36 H 8.612409 6.909139 4.890152 3.967739 5.156856 37 H 6.630016 9.733928 9.761043 5.041216 7.628320 38 H 4.579614 11.774443 11.296494 6.840780 8.508355 39 H 2.672859 14.056274 13.178024 9.011570 9.923284 40 H 2.673562 13.262165 11.200370 8.629445 8.180720 41 H 4.594748 10.787897 8.889004 6.301278 6.372996 42 H 11.045036 5.197813 2.576430 4.786305 6.235073 43 H 11.252544 4.795471 3.548609 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507738 6.336550 4.950243 4.296534 0.000000 41 H 4.091399 4.788404 4.289005 4.949190 2.476574 42 H 2.498788 7.480620 8.879424 10.712784 8.882913 43 H 3.189329 6.905932 8.536009 10.559284 9.376679 41 42 43 41 H 0.000000 42 H 6.533372 0.000000 43 H 6.995670 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194848 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968406008 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000015 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2136 1800. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2633 2473. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001085 0.000000180 -0.000000458 2 9 0.000000524 0.000001936 -0.000000439 3 9 0.000001334 -0.000000255 0.000000591 4 8 -0.000000591 -0.000000101 -0.000000090 5 1 -0.000000520 -0.000000090 -0.000000229 6 7 0.000000740 -0.000000486 0.000000484 7 7 -0.000000091 -0.000000438 0.000000025 8 7 0.000000386 -0.000000609 0.000000359 9 7 -0.000000205 -0.000000208 -0.000000007 10 7 -0.000000361 -0.000000299 -0.000000168 11 6 0.000000221 -0.000000184 0.000000111 12 6 0.000000780 -0.000000626 0.000000426 13 6 0.000000095 -0.000000851 0.000000410 14 6 0.000000036 -0.000000111 0.000000110 15 6 0.000000387 0.000000084 0.000000064 16 6 0.000000310 0.000000885 -0.000000174 17 6 0.000000830 0.000001434 -0.000000144 18 6 0.000001280 0.000001214 0.000000081 19 6 0.000001476 0.000000778 0.000000332 20 6 0.000001299 0.000000197 0.000000391 21 6 0.000000116 -0.000000337 0.000000172 22 6 -0.000000354 -0.000000119 -0.000000148 23 6 -0.000001233 0.000000164 -0.000000486 24 6 -0.000000714 -0.000000001 -0.000000239 25 6 -0.000000672 -0.000000060 -0.000000221 26 6 -0.000001133 0.000000097 -0.000000445 27 6 -0.000001059 0.000000028 -0.000000424 28 6 -0.000000524 -0.000000166 -0.000000137 29 6 -0.000000053 -0.000000316 0.000000064 30 6 -0.000000132 -0.000000270 0.000000029 31 6 -0.000000524 -0.000000121 -0.000000001 32 1 -0.000000001 0.000000022 -0.000000005 33 1 0.000001201 -0.000000939 0.000000735 34 1 -0.000000171 0.000000965 -0.000000380 35 1 0.000001608 0.000001606 0.000000066 36 1 0.000000396 -0.000000608 0.000000318 37 1 -0.000001631 0.000000299 -0.000000692 38 1 -0.000001555 0.000000230 -0.000000644 39 1 -0.000001438 0.000000154 -0.000000569 40 1 0.000000368 -0.000000453 0.000000285 41 1 0.000000241 -0.000000375 0.000000210 42 1 0.000000612 -0.000001029 0.000000539 43 1 -0.000000192 -0.000001220 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000645 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 0.000000037 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 81 DE= -2.32D-11 DEPred=-4.64D-12 R= 5.00D+00 Trust test= 5.00D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00085 0.00212 0.00354 0.00437 0.00957 Eigenvalues --- 0.01258 0.01522 0.01560 0.01581 0.01827 Eigenvalues --- 0.01889 0.01957 0.01991 0.02081 0.02118 Eigenvalues --- 0.02141 0.02172 0.02183 0.02201 0.02214 Eigenvalues --- 0.02233 0.02239 0.02263 0.02315 0.02439 Eigenvalues --- 0.02476 0.02539 0.02599 0.02632 0.02872 Eigenvalues --- 0.03227 0.03745 0.04513 0.05253 0.05715 Eigenvalues --- 0.05836 0.05893 0.06694 0.06755 0.07508 Eigenvalues --- 0.08261 0.08308 0.09229 0.10250 0.12364 Eigenvalues --- 0.13132 0.14459 0.15759 0.15877 0.15971 Eigenvalues --- 0.15988 0.16001 0.16007 0.16027 0.16084 Eigenvalues --- 0.16561 0.17651 0.19860 0.20457 0.21104 Eigenvalues --- 0.22043 0.22487 0.22923 0.22994 0.24008 Eigenvalues --- 0.24043 0.24347 0.24384 0.24851 0.25006 Eigenvalues --- 0.25568 0.25820 0.26196 0.27021 0.28668 Eigenvalues --- 0.29416 0.30028 0.30730 0.31894 0.32591 Eigenvalues --- 0.33353 0.34291 0.34409 0.34946 0.35130 Eigenvalues --- 0.35188 0.35359 0.35378 0.35461 0.35474 Eigenvalues --- 0.35496 0.35658 0.35716 0.35833 0.36003 Eigenvalues --- 0.36034 0.36360 0.36766 0.40840 0.42457 Eigenvalues --- 0.42769 0.43953 0.44158 0.46118 0.46415 Eigenvalues --- 0.46885 0.47985 0.48458 0.49307 0.49760 Eigenvalues --- 0.51430 0.51523 0.52347 0.52632 0.53483 Eigenvalues --- 0.54776 0.56369 0.57216 0.58912 0.60998 Eigenvalues --- 0.64917 0.67520 1.31133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.52844866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49621110D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 -0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 -0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 -0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10307 A31 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07285 -0.00000 0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 -0.00000 0.00000 -0.00000 -0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 0.00000 0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A44 2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 -0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00878 D4 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D5 -0.81120 -0.00000 0.00000 0.00001 0.00001 -0.81119 D6 1.74057 -0.00000 0.00000 0.00001 0.00001 1.74058 D7 2.96187 0.00000 0.00000 0.00001 0.00001 2.96188 D8 -0.00839 0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 -0.00000 0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 0.00000 0.00000 -0.00000 -0.00000 3.12700 D14 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 0.00000 0.00000 0.00000 -3.13019 D19 0.00771 -0.00000 0.00000 0.00000 0.00000 0.00771 D20 -0.87467 -0.00000 0.00000 -0.00001 -0.00001 -0.87468 D21 -3.02940 -0.00000 0.00000 -0.00001 -0.00001 -3.02941 D22 1.18310 -0.00000 0.00000 -0.00001 -0.00001 1.18309 D23 2.24841 -0.00000 0.00000 -0.00002 -0.00002 2.24840 D24 0.09368 -0.00000 0.00000 -0.00002 -0.00002 0.09366 D25 -1.97700 -0.00000 0.00000 -0.00002 -0.00002 -1.97702 D26 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D28 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 D29 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D30 1.14594 -0.00000 0.00000 -0.00000 -0.00000 1.14593 D31 -1.35999 -0.00000 0.00000 -0.00000 -0.00000 -1.36000 D32 -2.66816 -0.00000 0.00000 -0.00000 -0.00000 -2.66816 D33 -3.02431 0.00000 0.00000 -0.00000 -0.00000 -3.02432 D34 0.75294 -0.00000 0.00000 -0.00000 -0.00000 0.75294 D35 -0.55522 -0.00000 0.00000 -0.00000 -0.00000 -0.55522 D36 -0.92812 -0.00000 0.00000 -0.00000 -0.00000 -0.92812 D37 2.84913 -0.00000 0.00000 -0.00000 -0.00000 2.84913 D38 1.54097 -0.00000 0.00000 -0.00000 -0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 -0.00000 -0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 -0.00000 -0.00000 -2.56471 D41 2.45217 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07119 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09876 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 -0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 -0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10409 -0.00000 0.00000 -0.00002 -0.00002 -0.10410 D76 3.01146 -0.00000 0.00000 -0.00002 -0.00002 3.01145 D77 1.23211 -0.00000 0.00000 -0.00002 -0.00002 1.23210 D78 -1.93552 -0.00000 0.00000 -0.00002 -0.00002 -1.93554 D79 -2.69909 -0.00000 0.00000 -0.00001 -0.00001 -2.69911 D80 0.41646 -0.00000 0.00000 -0.00002 -0.00002 0.41644 D81 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12847 0.00000 0.00000 0.00001 0.00001 -3.12846 D86 0.01316 0.00000 0.00000 0.00001 0.00001 0.01317 D87 0.01329 0.00000 0.00000 0.00001 0.00001 0.01330 D88 -3.12827 -0.00000 0.00000 0.00001 0.00001 -3.12826 D89 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.211770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709313 5.285944 7.306044 2 9 0 -1.132018 7.888758 3.767489 3 9 0 3.824115 9.716031 3.925539 4 8 0 3.137198 5.681923 4.877143 5 1 0 3.382478 5.430044 3.960832 6 7 0 5.340653 7.387218 0.975006 7 7 0 4.515229 5.989797 2.530342 8 7 0 5.004579 7.109608 3.115736 9 7 0 2.011223 7.549460 8.469798 10 7 0 -0.426711 9.364326 15.448280 11 6 0 4.737003 6.207066 1.248186 12 6 0 5.486756 7.928401 2.170748 13 6 0 4.929778 7.268108 4.558649 14 6 0 3.523750 6.994320 5.055543 15 6 0 2.376763 8.047392 4.913034 16 6 0 1.038654 7.524822 4.553898 17 6 0 0.082880 8.355058 4.103132 18 6 0 0.275924 9.786752 4.206012 19 6 0 1.551913 10.216173 4.186368 20 6 0 2.586352 9.399776 4.374136 21 6 0 3.027471 7.622832 6.287172 22 6 0 2.277748 6.933953 7.357445 23 6 0 1.070674 5.488971 8.885062 24 6 0 1.324037 6.746134 9.352988 25 6 0 0.940338 7.292940 10.667593 26 6 0 0.255321 6.518270 11.610244 27 6 0 -0.098452 7.045801 12.839132 28 6 0 0.231095 8.369210 13.147885 29 6 0 0.915482 9.152977 12.215262 30 6 0 1.264241 8.615022 10.988350 31 6 0 -0.132988 8.920108 14.420722 32 1 0 4.453422 5.489524 0.491683 33 1 0 5.923031 8.890434 2.394968 34 1 0 0.834125 6.469436 4.670638 35 1 0 -0.580770 10.405300 4.467083 36 1 0 3.631546 8.428668 6.690247 37 1 0 0.555315 4.676038 9.373820 38 1 0 -0.007018 5.490382 11.388565 39 1 0 -0.628920 6.437792 13.562625 40 1 0 1.170660 10.178751 12.454951 41 1 0 1.794205 9.215682 10.260160 42 1 0 5.267052 8.269175 4.807793 43 1 0 5.591555 6.537618 5.030697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231556 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845210 4.932308 4.201361 0.000000 5 H 3.743086 5.144252 4.308825 0.981443 0.000000 6 N 7.595000 7.067175 4.053258 4.794780 4.071871 7 N 5.583539 6.085062 4.038445 2.738837 1.908599 8 N 5.634112 6.220103 2.973671 2.937337 2.483211 9 N 2.563002 5.666286 5.350785 4.202700 5.167499 10 N 9.353705 11.794730 12.286854 11.747787 12.725956 11 C 6.834692 6.604573 4.507152 4.000560 3.130008 12 C 6.900936 6.808768 3.006541 4.229853 3.724805 13 C 4.674243 6.144632 2.759646 2.414697 2.475884 14 C 3.357899 4.912767 2.962236 1.379723 1.914500 15 C 3.714510 3.694453 2.419573 2.484954 2.961193 16 C 3.610632 2.337243 3.599310 2.811522 3.198958 17 C 4.724763 1.343901 3.985050 4.132021 4.411723 18 C 5.649963 2.403536 3.559962 5.048459 5.356463 19 C 5.836464 3.577123 2.341170 4.852806 5.129217 20 C 5.127270 4.059246 1.353999 3.791950 4.069817 21 C 2.869963 4.870408 3.254755 2.401532 3.216553 22 C 1.744046 5.042414 4.680725 2.908288 3.875456 23 C 1.715336 6.066333 7.074345 4.513444 5.440217 24 C 2.543732 6.207705 6.672922 4.945027 5.919850 25 C 3.989908 7.229184 7.722877 6.399288 7.376658 26 C 4.707320 8.081569 9.056305 7.371523 8.335278 27 C 6.081132 9.169163 10.097960 8.701889 9.672216 28 C 6.768956 9.491088 9.988763 9.169085 10.147505 29 C 6.299566 8.783813 8.803220 8.416188 9.385196 30 C 4.983998 7.642667 7.592659 7.032631 8.001064 31 C 8.198772 10.749564 11.244599 10.595276 11.573606 32 H 7.348952 6.905387 5.481857 4.582763 3.631178 33 H 7.407188 7.256781 2.725748 4.921036 4.569533 34 H 3.018604 2.587638 4.476114 2.442738 2.842229 35 H 6.285856 2.669511 4.491255 6.025091 6.380971 36 H 3.735090 5.614762 3.055814 3.328113 4.062448 37 H 2.445280 6.678295 8.109892 5.281859 6.153196 38 H 4.433347 8.068373 9.393107 7.233354 8.164775 39 H 6.777824 9.914792 11.110797 9.496978 10.454726 40 H 7.123268 9.274610 8.944596 9.028395 9.979600 41 H 4.916996 7.244190 6.670705 6.577839 7.518989 42 H 5.272422 6.494231 2.225720 3.351859 3.511357 43 H 4.670728 6.973357 3.800990 2.603778 2.692834 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631722 6.149767 0.000000 10 N 15.705003 14.236690 13.662881 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834768 15.436156 12 C 1.320615 2.198035 1.340119 7.204232 14.605610 13 C 3.609086 2.433096 1.453518 4.888170 12.315444 14 C 4.484003 2.892877 2.443153 3.775323 11.368028 15 C 4.972780 3.805780 3.318906 3.610004 10.981128 16 C 5.597732 4.305538 4.239019 4.034944 11.145341 17 C 6.194034 5.264394 5.171964 4.840998 11.401346 18 C 6.469053 5.932660 5.542200 5.118263 11.272122 19 C 5.715801 5.420878 4.766330 5.066567 11.466092 20 C 4.815667 4.329908 3.560374 4.530883 11.476780 21 C 5.798744 4.358211 3.772315 2.408734 9.944349 22 C 7.093826 5.403580 5.045648 1.298928 8.870311 23 C 9.187223 7.245568 7.168487 2.302758 7.767649 24 C 9.313151 7.569957 7.251332 1.377527 6.860949 25 C 10.645088 8.982922 8.578007 2.458231 5.386504 26 C 11.820489 10.043442 9.749964 3.742852 4.826564 27 C 13.055953 11.343383 10.981322 4.878061 3.505848 28 C 13.238235 11.693914 11.181089 5.072015 2.591290 29 C 12.208333 10.805626 10.183194 4.219053 3.506930 30 C 10.880795 9.433909 8.845024 2.834874 4.828224 31 C 14.597869 13.098617 12.548913 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594068 16.202765 33 H 2.148282 3.227062 2.129413 7.348742 14.523523 34 H 5.899900 4.285027 4.496692 4.121362 11.230657 35 H 7.507774 7.015471 6.624489 5.558415 11.031503 36 H 6.055547 4.902428 4.049971 2.562276 9.697837 37 H 10.039424 8.014991 8.054926 3.345665 7.735857 38 H 11.859080 9.958326 9.807023 4.102718 5.627155 39 H 13.963716 12.180896 11.888025 5.843205 3.487289 40 H 12.528792 11.279687 10.551754 4.847799 3.489255 41 H 10.106169 8.806838 8.110786 2.455359 5.645454 42 H 3.933640 3.308714 2.067981 4.952645 12.117683 43 H 4.151314 2.776754 2.082976 5.066559 12.358634 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612193 1.516171 0.000000 15 C 4.731664 4.148054 2.692723 1.563602 0.000000 16 C 5.132446 5.062401 3.899586 2.590132 1.480741 17 C 5.867320 5.754826 4.988123 3.820769 2.452039 18 C 6.439263 5.894790 5.303421 4.366664 2.817584 19 C 5.903444 4.977913 4.498850 3.876073 2.431467 20 C 4.958856 3.928384 3.173279 2.670066 1.470810 21 C 5.506203 4.804831 2.594685 1.469092 1.578584 22 C 6.625658 6.179684 3.870166 2.618190 2.687879 23 C 8.501736 8.398489 6.064311 4.790499 4.901877 24 C 8.810605 8.385139 6.021587 4.834084 4.744965 25 C 10.213668 9.657645 7.296262 6.185329 5.978918 26 C 11.294006 10.883955 8.493397 7.339848 7.189669 27 C 12.587102 12.074268 9.690145 8.585293 8.363785 28 C 12.906622 12.178416 9.852158 8.844088 8.515880 29 C 11.981617 11.103530 8.848221 7.919876 7.528624 30 C 10.617397 9.800571 7.522725 6.552119 6.202368 31 C 14.303605 13.513951 11.208085 10.236551 9.872011 32 H 1.080547 3.136106 4.464358 4.894642 5.513942 33 H 3.149958 1.079869 2.880974 4.053449 4.430281 34 H 5.197545 5.479509 4.174301 2.767262 2.220008 35 H 7.501011 6.944282 6.341647 5.369186 3.808622 36 H 5.981102 4.911002 2.752456 2.177437 2.208696 37 H 9.265878 9.315644 7.002901 5.730057 5.880673 38 H 11.218140 11.004256 8.612782 7.405088 7.358887 39 H 13.434723 13.015309 10.614147 9.482871 9.297331 40 H 12.413084 11.377943 9.217071 8.392191 7.929557 41 H 9.946231 8.985022 6.792061 5.917247 5.504183 42 H 4.147776 2.668034 1.085340 2.173876 2.900695 43 H 3.891904 3.181913 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738556 4.072443 3.649118 2.647985 22 C 3.121595 4.174630 4.698648 4.621205 3.882738 23 C 4.785885 5.661895 6.402817 6.682497 6.159557 24 C 4.870222 5.629395 6.069206 6.227926 5.781369 25 C 6.118880 6.704884 6.957915 7.136217 6.837816 26 C 7.170688 7.730476 8.093581 8.394616 8.130071 27 C 8.376608 8.835425 9.065524 9.361906 9.187249 28 C 8.673047 9.045978 9.053647 9.244708 9.142646 29 C 7.833425 8.193689 8.059701 8.123950 8.020971 30 C 6.530054 6.990667 6.953405 6.993812 6.790556 31 C 10.033632 10.335306 10.259561 10.452783 10.419155 32 H 5.683720 6.352597 7.050809 6.664133 5.818029 33 H 5.512079 6.108339 5.997756 4.906461 3.912794 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390446 3.713416 2.720267 37 H 5.619683 6.445040 7.273493 7.654800 7.171866 38 H 7.207291 7.828920 8.374242 8.754143 8.438670 39 H 9.226028 9.678046 9.979002 10.341489 10.175444 40 H 8.335910 8.617540 8.306577 8.277453 8.240787 41 H 5.999274 6.448123 6.267695 6.160408 5.941941 42 H 4.300916 5.232547 5.251337 4.240192 2.941507 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338142 7.345654 9.049409 9.481290 10.915275 33 H 5.014013 6.460811 8.788438 8.611783 9.788541 34 H 2.958762 3.085248 4.333433 4.716034 6.054164 35 H 4.906552 5.345612 6.812936 6.394517 7.102596 36 H 1.084779 2.124169 4.474047 3.904575 4.934750 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149636 6.477905 6.206917 7.349200 43 H 3.054660 4.068434 6.032757 6.077614 7.347035 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929157 13.251455 13.649179 12.782027 11.407000 33 H 11.075712 12.195961 12.177644 11.026451 9.778874 34 H 6.963873 8.241734 8.708415 8.008080 6.685958 35 H 8.175133 9.033829 8.953274 7.990079 7.009714 36 H 6.265372 7.323523 7.298472 6.198985 4.910453 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628815 9.735896 9.743100 8.636426 7.371661 43 H 8.471494 9.675023 9.898383 8.962350 7.650809 31 32 33 34 35 31 C 0.000000 32 H 15.060617 0.000000 33 H 13.464583 4.165145 0.000000 34 H 10.099764 5.614554 6.077571 0.000000 35 H 10.073789 8.081568 6.991988 4.187408 0.000000 36 H 8.612402 6.909142 4.890148 3.967742 5.156853 37 H 6.630016 9.733929 9.761039 5.041223 7.628316 38 H 4.579614 11.774446 11.296487 6.840804 8.508380 39 H 2.672859 14.056278 13.178014 9.011600 9.923322 40 H 2.673562 13.262170 11.200359 8.629473 8.180762 41 H 4.594748 10.787902 8.888995 6.301299 6.373024 42 H 11.045023 5.197813 2.576431 4.786305 6.235073 43 H 11.252520 4.795467 3.548617 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629243 2.244676 0.000000 39 H 8.327349 4.695985 2.451711 0.000000 40 H 6.507731 6.336550 4.950243 4.296534 0.000000 41 H 4.091392 4.788404 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879418 10.712774 8.882901 43 H 3.189327 6.905933 8.535995 10.559265 9.376657 41 42 43 41 H 0.000000 42 H 6.533364 0.000000 43 H 6.995654 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194837 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8961741518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000028 0.000016 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3313 1215. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3328 3221. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001032 0.000000103 -0.000000416 2 9 0.000000600 0.000001966 -0.000000380 3 9 0.000001300 -0.000000252 0.000000570 4 8 -0.000000546 -0.000000157 -0.000000195 5 1 -0.000000567 -0.000000038 -0.000000134 6 7 0.000000791 -0.000000410 0.000000273 7 7 -0.000000138 -0.000000140 0.000000104 8 7 0.000000234 -0.000000692 0.000000216 9 7 -0.000000318 -0.000000147 -0.000000041 10 7 -0.000000452 -0.000000264 -0.000000208 11 6 0.000000086 -0.000000274 0.000000193 12 6 0.000000930 -0.000000825 0.000000775 13 6 0.000000287 -0.000000854 0.000000320 14 6 0.000000022 -0.000000361 0.000000018 15 6 0.000000588 0.000000279 0.000000098 16 6 0.000000290 0.000000847 -0.000000163 17 6 0.000000621 0.000001418 -0.000000184 18 6 0.000001435 0.000001257 0.000000093 19 6 0.000001582 0.000000628 0.000000345 20 6 0.000001110 0.000000354 0.000000269 21 6 0.000000073 -0.000000275 0.000000149 22 6 -0.000000323 -0.000000147 -0.000000030 23 6 -0.000001138 0.000000164 -0.000000465 24 6 -0.000000722 -0.000000045 -0.000000309 25 6 -0.000000640 -0.000000066 -0.000000215 26 6 -0.000001132 0.000000074 -0.000000399 27 6 -0.000001062 0.000000173 -0.000000393 28 6 -0.000000586 -0.000000136 -0.000000092 29 6 -0.000000118 -0.000000367 0.000000167 30 6 -0.000000108 -0.000000243 0.000000061 31 6 -0.000000398 -0.000000228 -0.000000146 32 1 -0.000000067 0.000000048 -0.000000060 33 1 0.000001233 -0.000000925 0.000000718 34 1 -0.000000192 0.000000902 -0.000000348 35 1 0.000001571 0.000001621 0.000000087 36 1 0.000000416 -0.000000592 0.000000350 37 1 -0.000001632 0.000000308 -0.000000705 38 1 -0.000001561 0.000000216 -0.000000656 39 1 -0.000001458 0.000000159 -0.000000610 40 1 0.000000358 -0.000000466 0.000000256 41 1 0.000000267 -0.000000378 0.000000210 42 1 0.000000588 -0.000001037 0.000000549 43 1 -0.000000193 -0.000001197 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000081 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 82 DE= 5.28D-11 DEPred=-7.21D-12 R=-7.31D+00 Trust test=-7.31D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00084 0.00175 0.00245 0.00474 0.00984 Eigenvalues --- 0.01290 0.01510 0.01569 0.01577 0.01826 Eigenvalues --- 0.01889 0.01957 0.01978 0.02082 0.02118 Eigenvalues --- 0.02135 0.02170 0.02183 0.02206 0.02214 Eigenvalues --- 0.02234 0.02242 0.02282 0.02324 0.02430 Eigenvalues --- 0.02482 0.02538 0.02595 0.02635 0.02797 Eigenvalues --- 0.03518 0.03739 0.04833 0.05301 0.05698 Eigenvalues --- 0.05841 0.05931 0.06701 0.06778 0.07534 Eigenvalues --- 0.08366 0.08489 0.09211 0.10387 0.12428 Eigenvalues --- 0.13164 0.14577 0.15774 0.15880 0.15980 Eigenvalues --- 0.15999 0.16002 0.16011 0.16031 0.16086 Eigenvalues --- 0.16622 0.17680 0.20003 0.20546 0.21128 Eigenvalues --- 0.22052 0.22546 0.22917 0.23118 0.24028 Eigenvalues --- 0.24112 0.24323 0.24411 0.24885 0.25007 Eigenvalues --- 0.25661 0.25824 0.26140 0.27259 0.28620 Eigenvalues --- 0.29432 0.29989 0.30722 0.31984 0.32538 Eigenvalues --- 0.33344 0.34294 0.34403 0.34947 0.35132 Eigenvalues --- 0.35234 0.35361 0.35380 0.35458 0.35474 Eigenvalues --- 0.35496 0.35666 0.35713 0.35841 0.36002 Eigenvalues --- 0.36035 0.36367 0.36748 0.40777 0.42444 Eigenvalues --- 0.42770 0.44128 0.44701 0.46141 0.46450 Eigenvalues --- 0.46880 0.47969 0.48463 0.49402 0.49897 Eigenvalues --- 0.51474 0.51629 0.52283 0.52715 0.53607 Eigenvalues --- 0.54691 0.56338 0.57336 0.58942 0.61041 Eigenvalues --- 0.64916 0.67444 1.32159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.27050365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31592 0.68408 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 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 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-0.92812 D37 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 0.00000 0.00000 -0.00000 0.00000 1.54097 D39 -0.04135 0.00000 0.00000 -0.00000 0.00000 -0.04135 D40 -2.56471 0.00000 0.00000 -0.00000 0.00000 -2.56471 D41 2.45216 0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 0.00000 -0.07120 D43 0.09876 -0.00000 -0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 -0.00000 0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 -0.00000 0.00000 0.00000 0.05474 D54 3.05489 -0.00000 -0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 -0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 -0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 -0.00000 0.00000 0.00000 1.21946 D58 -2.06358 0.00000 -0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 0.00000 -0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 -0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 -0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 -0.00000 0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 -0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 -0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 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0.00000 0.00000 0.00000 0.00059 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000012 0.000004 NO Predicted change in Energy=-2.016501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709333 5.285937 7.306051 2 9 0 -1.132020 7.888759 3.767512 3 9 0 3.824116 9.716028 3.925536 4 8 0 3.137201 5.681920 4.877142 5 1 0 3.382472 5.430045 3.960828 6 7 0 5.340650 7.387221 0.974999 7 7 0 4.515211 5.989805 2.530332 8 7 0 5.004575 7.109609 3.115729 9 7 0 2.011229 7.549458 8.469799 10 7 0 -0.426736 9.364335 15.448267 11 6 0 4.736986 6.207076 1.248177 12 6 0 5.486761 7.928399 2.170743 13 6 0 4.929780 7.268104 4.558643 14 6 0 3.523754 6.994317 5.055542 15 6 0 2.376767 8.047390 4.913039 16 6 0 1.038656 7.524821 4.553910 17 6 0 0.082881 8.355058 4.103149 18 6 0 0.275926 9.786752 4.206028 19 6 0 1.551916 10.216172 4.186377 20 6 0 2.586356 9.399774 4.374139 21 6 0 3.027481 7.622829 6.287174 22 6 0 2.277759 6.933949 7.357448 23 6 0 1.070691 5.488965 8.885068 24 6 0 1.324046 6.746131 9.352990 25 6 0 0.940340 7.292940 10.667592 26 6 0 0.255319 6.518272 11.610241 27 6 0 -0.098461 7.045805 12.839126 28 6 0 0.231083 8.369214 13.147878 29 6 0 0.915475 9.152979 12.215256 30 6 0 1.264241 8.615023 10.988348 31 6 0 -0.133007 8.920116 14.420711 32 1 0 4.453395 5.489540 0.491671 33 1 0 5.923047 8.890426 2.394966 34 1 0 0.834126 6.469435 4.670651 35 1 0 -0.580765 10.405300 4.467104 36 1 0 3.631557 8.428663 6.690247 37 1 0 0.555336 4.676031 9.373828 38 1 0 -0.007020 5.490383 11.388562 39 1 0 -0.628933 6.437797 13.562617 40 1 0 1.170651 10.178754 12.454945 41 1 0 1.794208 9.215682 10.260159 42 1 0 5.267056 8.269171 4.807788 43 1 0 5.591559 6.537613 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144247 4.308822 0.981443 0.000000 6 N 7.595003 7.067186 4.053255 4.794784 4.071876 7 N 5.583536 6.085052 4.038433 2.738836 1.908598 8 N 5.634110 6.220104 2.973666 2.937338 2.483213 9 N 2.563002 5.666272 5.350786 4.202701 5.167498 10 N 9.353705 11.794693 12.286853 11.747787 12.725956 11 C 6.834693 6.604569 4.507142 4.000561 3.130010 12 C 6.900939 6.808781 3.006544 4.229857 3.724810 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610636 2.337243 3.599310 2.811522 3.198954 17 C 4.724769 1.343901 3.985050 4.132022 4.411718 18 C 5.649968 2.403536 3.559962 5.048459 5.356459 19 C 5.836468 3.577123 2.341170 4.852806 5.129212 20 C 5.127274 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042410 4.680727 2.908288 3.875455 23 C 1.715336 6.066328 7.074346 4.513443 5.440216 24 C 2.543732 6.207691 6.672923 4.945027 5.919849 25 C 3.989908 7.229162 7.722877 6.399288 7.376657 26 C 4.707320 8.081544 9.056305 7.371523 8.335277 27 C 6.081132 9.169133 10.097960 8.701889 9.672215 28 C 6.768956 9.491056 9.988763 9.169086 10.147505 29 C 6.299566 8.783785 8.803220 8.416189 9.385196 30 C 4.983998 7.642644 7.592660 7.032632 8.001064 31 C 8.198772 10.749530 11.244599 10.595277 11.573606 32 H 7.348953 6.905378 5.481844 4.582765 3.631180 33 H 7.407191 7.256803 2.725761 4.921041 4.569539 34 H 3.018607 2.587638 4.476114 2.442739 2.842225 35 H 6.285862 2.669511 4.491255 6.025092 6.380966 36 H 3.735089 5.614761 3.055817 3.328113 4.062448 37 H 2.445280 6.678291 8.109894 5.281858 6.153194 38 H 4.433347 8.068349 9.393106 7.233354 8.164774 39 H 6.777823 9.914761 11.110796 9.496978 10.454726 40 H 7.123268 9.274582 8.944597 9.028396 9.979600 41 H 4.916996 7.244170 6.670706 6.577840 7.518989 42 H 5.272418 6.494232 2.225722 3.351859 3.511358 43 H 4.670723 6.973357 3.800991 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149768 0.000000 10 N 15.705005 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605615 13 C 3.609086 2.433097 1.453518 4.888173 12.315452 14 C 4.484006 2.892873 2.443153 3.775323 11.368029 15 C 4.972784 3.805771 3.318905 3.609999 10.981120 16 C 5.597739 4.305528 4.239019 4.034934 11.145322 17 C 6.194042 5.264382 5.171964 4.840987 11.401318 18 C 6.469058 5.932647 5.542199 5.118252 11.272094 19 C 5.715804 5.420865 4.766327 5.066560 11.466074 20 C 4.815668 4.329895 3.560370 4.530880 11.476771 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168487 2.302758 7.767648 24 C 9.313154 7.569956 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820492 10.043441 9.749966 3.742852 4.826564 27 C 13.055956 11.343383 10.981325 4.878061 3.505847 28 C 13.238238 11.693913 11.181093 5.072015 2.591290 29 C 12.208335 10.805625 10.183197 4.219053 3.506930 30 C 10.880798 9.433907 8.845027 2.834874 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348749 14.523532 34 H 5.899909 4.285020 4.496693 4.121352 11.230638 35 H 7.507779 7.015459 6.624487 5.558403 11.031468 36 H 6.055548 4.902424 4.049971 2.562278 9.697842 37 H 10.039427 8.014989 8.054926 3.345665 7.735856 38 H 11.859083 9.958325 9.807025 4.102718 5.627155 39 H 13.963719 12.180896 11.888028 5.843205 3.487289 40 H 12.528795 11.279686 10.551757 4.847800 3.489255 41 H 10.106172 8.806836 8.110788 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151312 2.776759 2.082976 5.066565 12.358649 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731660 4.148061 2.692723 1.563601 0.000000 16 C 5.132443 5.062410 3.899586 2.590132 1.480741 17 C 5.867315 5.754837 4.988123 3.820769 2.452039 18 C 6.439256 5.894800 5.303421 4.366664 2.817584 19 C 5.903435 4.977921 4.498850 3.876073 2.431467 20 C 4.958848 3.928390 3.173278 2.670066 1.470810 21 C 5.506202 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064310 4.790499 4.901876 24 C 8.810604 8.385143 6.021589 4.834085 4.744962 25 C 10.213668 9.657649 7.296266 6.185330 5.978913 26 C 11.294006 10.883959 8.493402 7.339848 7.189663 27 C 12.587101 12.074273 9.690151 8.585294 8.363778 28 C 12.906622 12.178421 9.852164 8.844090 8.515873 29 C 11.981616 11.103535 8.848227 7.919877 7.528617 30 C 10.617396 9.800576 7.522730 6.552120 6.202363 31 C 14.303604 13.513956 11.208093 10.236552 9.872003 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053455 4.430294 34 H 5.197545 5.479519 4.174302 2.767262 2.220008 35 H 7.501004 6.944292 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315647 7.002900 5.730057 5.880672 38 H 11.218140 11.004260 8.612786 7.405088 7.358881 39 H 13.434723 13.015314 10.614153 9.482872 9.297324 40 H 12.413083 11.377948 9.217077 8.392193 7.929551 41 H 9.946229 8.985026 6.792065 5.917249 5.504178 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121592 4.174627 4.698646 4.621204 3.882738 23 C 4.785882 5.661891 6.402816 6.682497 6.159558 24 C 4.870213 5.629385 6.069197 6.227921 5.781367 25 C 6.118868 6.704867 6.957899 7.136207 6.837811 26 C 7.170675 7.730457 8.093563 8.394605 8.130065 27 C 8.376592 8.835402 9.065503 9.361892 9.187242 28 C 8.673031 9.045954 9.053624 9.244693 9.142639 29 C 7.833410 8.193667 8.059680 8.123936 8.020964 30 C 6.530041 6.990649 6.953387 6.993801 6.790551 31 C 10.033614 10.335279 10.259534 10.452766 10.419147 32 H 5.683713 6.352587 7.050796 6.664119 5.818017 33 H 5.512095 6.108359 5.997776 4.906480 3.912809 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619681 6.445038 7.273493 7.654801 7.171867 38 H 7.207278 7.828902 8.374226 8.754132 8.438665 39 H 9.226011 9.678022 9.978980 10.341474 10.175437 40 H 8.335895 8.617518 8.306554 8.277438 8.240780 41 H 5.999263 6.448108 6.267680 6.160399 5.941937 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014019 6.460817 8.788443 8.611789 9.788548 34 H 2.958761 3.085244 4.333428 4.716024 6.054151 35 H 4.906551 5.345609 6.812934 6.394506 7.102577 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054660 4.068436 6.032758 6.077619 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782023 11.406997 33 H 11.075719 12.195969 12.177652 11.026460 9.778882 34 H 6.963858 8.241717 8.708398 8.008065 6.685944 35 H 8.175111 9.033802 8.953244 7.990051 7.009692 36 H 6.265375 7.323527 7.298476 6.198989 4.910457 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735902 9.743106 8.636432 7.371666 43 H 8.471503 9.675035 9.898396 8.962362 7.650819 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099746 5.614550 6.077586 0.000000 35 H 10.073756 8.081555 6.992008 4.187408 0.000000 36 H 8.612406 6.909140 4.890152 3.967740 5.156852 37 H 6.630016 9.733929 9.761043 5.041219 7.628315 38 H 4.579614 11.774445 11.296493 6.840790 8.508360 39 H 2.672859 14.056276 13.178022 9.011582 9.923294 40 H 2.673562 13.262167 11.200367 8.629457 8.180733 41 H 4.594748 10.787899 8.889002 6.301288 6.373004 42 H 11.045030 5.197813 2.576430 4.786306 6.235073 43 H 11.252534 4.795470 3.548610 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507735 6.336550 4.950243 4.296534 0.000000 41 H 4.091396 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879421 10.712780 8.882908 43 H 3.189328 6.905932 8.536003 10.559277 9.376670 41 42 43 41 H 0.000000 42 H 6.533368 0.000000 43 H 6.995663 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965809222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000019 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2835 2685. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001102 0.000000159 -0.000000446 2 9 0.000000592 0.000001960 -0.000000433 3 9 0.000001338 -0.000000251 0.000000613 4 8 -0.000000568 -0.000000110 -0.000000170 5 1 -0.000000524 -0.000000064 -0.000000168 6 7 0.000000707 -0.000000411 0.000000424 7 7 0.000000029 -0.000000385 0.000000082 8 7 0.000000295 -0.000000614 0.000000315 9 7 -0.000000192 -0.000000198 -0.000000022 10 7 -0.000000379 -0.000000260 -0.000000105 11 6 0.000000226 -0.000000241 0.000000152 12 6 0.000000746 -0.000000687 0.000000505 13 6 0.000000192 -0.000000849 0.000000323 14 6 0.000000005 -0.000000300 0.000000095 15 6 0.000000473 0.000000265 0.000000103 16 6 0.000000309 0.000000872 -0.000000150 17 6 0.000000698 0.000001379 -0.000000175 18 6 0.000001345 0.000001241 0.000000065 19 6 0.000001598 0.000000688 0.000000347 20 6 0.000001148 0.000000235 0.000000342 21 6 0.000000097 -0.000000282 0.000000145 22 6 -0.000000348 -0.000000116 -0.000000095 23 6 -0.000001221 0.000000165 -0.000000495 24 6 -0.000000718 -0.000000036 -0.000000254 25 6 -0.000000669 -0.000000066 -0.000000222 26 6 -0.000001134 0.000000081 -0.000000445 27 6 -0.000001063 -0.000000002 -0.000000415 28 6 -0.000000515 -0.000000168 -0.000000165 29 6 -0.000000037 -0.000000291 0.000000045 30 6 -0.000000132 -0.000000254 0.000000030 31 6 -0.000000517 -0.000000152 -0.000000015 32 1 0.000000002 0.000000012 -0.000000017 33 1 0.000001176 -0.000000913 0.000000735 34 1 -0.000000179 0.000000940 -0.000000369 35 1 0.000001573 0.000001617 0.000000060 36 1 0.000000394 -0.000000612 0.000000335 37 1 -0.000001637 0.000000316 -0.000000701 38 1 -0.000001556 0.000000236 -0.000000642 39 1 -0.000001435 0.000000151 -0.000000567 40 1 0.000000362 -0.000000449 0.000000282 41 1 0.000000232 -0.000000373 0.000000208 42 1 0.000000595 -0.000001027 0.000000546 43 1 -0.000000205 -0.000001207 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000643 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 0.000000046 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 83 DE= -4.59D-11 DEPred=-2.02D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00074 0.00239 0.00360 0.00481 0.00962 Eigenvalues --- 0.01256 0.01525 0.01568 0.01579 0.01827 Eigenvalues --- 0.01889 0.01959 0.02006 0.02080 0.02118 Eigenvalues --- 0.02146 0.02172 0.02183 0.02195 0.02215 Eigenvalues --- 0.02233 0.02240 0.02266 0.02316 0.02440 Eigenvalues --- 0.02476 0.02540 0.02600 0.02634 0.02886 Eigenvalues --- 0.03474 0.03793 0.04447 0.05285 0.05721 Eigenvalues --- 0.05854 0.05906 0.06706 0.06740 0.07515 Eigenvalues --- 0.08222 0.08405 0.09222 0.10276 0.12526 Eigenvalues --- 0.13206 0.14498 0.15759 0.15877 0.15978 Eigenvalues --- 0.15993 0.16001 0.16009 0.16028 0.16090 Eigenvalues --- 0.16584 0.17653 0.19842 0.20454 0.21122 Eigenvalues --- 0.22051 0.22444 0.22939 0.23028 0.24027 Eigenvalues --- 0.24053 0.24357 0.24442 0.24847 0.25009 Eigenvalues --- 0.25582 0.25870 0.26322 0.27104 0.28691 Eigenvalues --- 0.29720 0.30055 0.30966 0.31908 0.32650 Eigenvalues --- 0.33354 0.34300 0.34465 0.34957 0.35112 Eigenvalues --- 0.35178 0.35358 0.35376 0.35460 0.35475 Eigenvalues --- 0.35502 0.35673 0.35736 0.35834 0.36008 Eigenvalues --- 0.36046 0.36373 0.36796 0.40861 0.42501 Eigenvalues --- 0.42780 0.44150 0.44452 0.46124 0.46428 Eigenvalues --- 0.46903 0.48155 0.48475 0.49595 0.49860 Eigenvalues --- 0.51493 0.51690 0.52351 0.52689 0.53528 Eigenvalues --- 0.54938 0.56334 0.57284 0.58942 0.60947 Eigenvalues --- 0.64922 0.67526 1.32150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.71138759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.44056572D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 -0.00000 0.00000 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2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13852 D5 -0.81120 0.00000 0.00000 0.00002 0.00002 -0.81118 D6 1.74057 -0.00000 0.00000 0.00002 0.00002 1.74059 D7 2.96187 0.00000 0.00000 0.00002 0.00002 2.96189 D8 -0.00839 0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 -0.00000 0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 0.00000 0.00000 -0.00001 -0.00001 3.12699 D14 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 0.00000 0.00001 0.00001 -3.13019 D19 0.00771 -0.00000 0.00000 0.00001 0.00001 0.00772 D20 -0.87467 -0.00000 0.00000 -0.00002 -0.00002 -0.87469 D21 -3.02940 -0.00000 0.00000 -0.00002 -0.00002 -3.02942 D22 1.18310 -0.00000 0.00000 -0.00002 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0.00000 0.00000 -2.56471 D41 2.45216 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 0.00000 0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09876 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00001 -0.00001 1.21945 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 -0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 -0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 -0.00000 0.00000 -0.00001 -0.00001 -0.10410 D76 3.01146 -0.00000 0.00000 -0.00001 -0.00001 3.01145 D77 1.23211 -0.00000 0.00000 -0.00001 -0.00001 1.23210 D78 -1.93553 -0.00000 0.00000 -0.00001 -0.00001 -1.93554 D79 -2.69910 -0.00000 0.00000 -0.00001 -0.00001 -2.69911 D80 0.41645 -0.00000 0.00000 -0.00001 -0.00001 0.41644 D81 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12846 0.00000 0.00000 0.00002 0.00002 -3.12844 D86 0.01317 0.00000 0.00000 0.00002 0.00002 0.01319 D87 0.01329 0.00000 0.00000 0.00002 0.00002 0.01331 D88 -3.12826 -0.00000 0.00000 0.00002 0.00002 -3.12824 D89 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D91 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.567890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709306 5.285945 7.306041 2 9 0 -1.132014 7.888771 3.767483 3 9 0 3.824123 9.716032 3.925546 4 8 0 3.137193 5.681924 4.877139 5 1 0 3.382480 5.430043 3.960831 6 7 0 5.340642 7.387215 0.975006 7 7 0 4.515243 5.989785 2.530347 8 7 0 5.004580 7.109604 3.115738 9 7 0 2.011222 7.549459 8.469798 10 7 0 -0.426707 9.364323 15.448282 11 6 0 4.737009 6.207055 1.248190 12 6 0 5.486742 7.928402 2.170746 13 6 0 4.929777 7.268105 4.558650 14 6 0 3.523749 6.994319 5.055543 15 6 0 2.376764 8.047396 4.913036 16 6 0 1.038654 7.524829 4.553898 17 6 0 0.082884 8.355068 4.103129 18 6 0 0.275931 9.786762 4.206009 19 6 0 1.551922 10.216179 4.186368 20 6 0 2.586358 9.399780 4.374138 21 6 0 3.027471 7.622832 6.287173 22 6 0 2.277745 6.933953 7.357445 23 6 0 1.070667 5.488972 8.885059 24 6 0 1.324034 6.746134 9.352987 25 6 0 0.940337 7.292939 10.667593 26 6 0 0.255335 6.518264 11.610251 27 6 0 -0.098437 7.045794 12.839139 28 6 0 0.231096 8.369208 13.147886 29 6 0 0.915468 9.152980 12.215256 30 6 0 1.264226 8.615026 10.988344 31 6 0 -0.132986 8.920106 14.420723 32 1 0 4.453435 5.489508 0.491689 33 1 0 5.923004 8.890441 2.394964 34 1 0 0.834122 6.469444 4.670638 35 1 0 -0.580762 10.405311 4.467077 36 1 0 3.631548 8.428664 6.690249 37 1 0 0.555304 4.676041 9.373815 38 1 0 -0.006992 5.490371 11.388577 39 1 0 -0.628893 6.437781 13.562638 40 1 0 1.170635 10.178758 12.454941 41 1 0 1.794178 9.215690 10.260148 42 1 0 5.267052 8.269172 4.807794 43 1 0 5.591553 6.537615 5.030699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231557 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845211 4.932306 4.201361 0.000000 5 H 3.743088 5.144258 4.308828 0.981443 0.000000 6 N 7.594995 7.067161 4.053259 4.794773 4.071863 7 N 5.583541 6.085077 4.038458 2.738837 1.908598 8 N 5.634111 6.220102 2.973674 2.937335 2.483207 9 N 2.563002 5.666290 5.350784 4.202702 5.167501 10 N 9.353706 11.794735 12.286851 11.747788 12.725958 11 C 6.834690 6.604577 4.507163 4.000556 3.130003 12 C 6.900932 6.808750 3.006534 4.229847 3.724798 13 C 4.674243 6.144631 2.759645 2.414697 2.475881 14 C 3.357899 4.912766 2.962236 1.379723 1.914500 15 C 3.714510 3.694453 2.419573 2.484954 2.961198 16 C 3.610632 2.337243 3.599310 2.811521 3.198965 17 C 4.724765 1.343901 3.985051 4.132021 4.411729 18 C 5.649966 2.403536 3.559962 5.048458 5.356469 19 C 5.836466 3.577123 2.341170 4.852806 5.129221 20 C 5.127271 4.059245 1.353999 3.791949 4.069821 21 C 2.869964 4.870408 3.254754 2.401532 3.216554 22 C 1.744046 5.042416 4.680724 2.908289 3.875457 23 C 1.715336 6.066336 7.074344 4.513445 5.440219 24 C 2.543733 6.207709 6.672920 4.945029 5.919852 25 C 3.989908 7.229189 7.722875 6.399289 7.376659 26 C 4.707320 8.081586 9.056305 7.371524 8.335280 27 C 6.081133 9.169179 10.097960 8.701890 9.672218 28 C 6.768956 9.491093 9.988761 9.169087 10.147507 29 C 6.299566 8.783808 8.803215 8.416190 9.385198 30 C 4.983998 7.642660 7.592655 7.032633 8.001066 31 C 8.198772 10.749569 11.244597 10.595277 11.573607 32 H 7.348951 6.905399 5.481872 4.582760 3.631174 33 H 7.407181 7.256752 2.725726 4.921028 4.569525 34 H 3.018603 2.587638 4.476115 2.442738 2.842236 35 H 6.285860 2.669510 4.491256 6.025092 6.380977 36 H 3.735090 5.614764 3.055812 3.328113 4.062448 37 H 2.445280 6.678296 8.109891 5.281861 6.153198 38 H 4.433347 8.068400 9.393109 7.233355 8.164776 39 H 6.777824 9.914815 11.110798 9.496979 10.454728 40 H 7.123268 9.274598 8.944590 9.028397 9.979602 41 H 4.916996 7.244172 6.670698 6.577840 7.518991 42 H 5.272423 6.494229 2.225716 3.351859 3.511355 43 H 4.670728 6.973356 3.800988 2.603780 2.692830 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202639 6.631726 6.149767 0.000000 10 N 15.705000 14.236693 13.662880 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834768 15.436157 12 C 1.320615 2.198035 1.340119 7.204228 14.605606 13 C 3.609086 2.433095 1.453518 4.888170 12.315443 14 C 4.483999 2.892881 2.443153 3.775323 11.368028 15 C 4.972775 3.805793 3.318908 3.610003 10.981128 16 C 5.597723 4.305553 4.239019 4.034944 11.145341 17 C 6.194022 5.264409 5.171964 4.841001 11.401350 18 C 6.469042 5.932675 5.542201 5.118267 11.272128 19 C 5.715793 5.420893 4.766331 5.066570 11.466096 20 C 4.815662 4.329922 3.560376 4.530883 11.476780 21 C 5.798741 4.358216 3.772315 2.408734 9.944349 22 C 7.093822 5.403584 5.045648 1.298928 8.870311 23 C 9.187218 7.245570 7.168486 2.302758 7.767649 24 C 9.313147 7.569960 7.251332 1.377527 6.860949 25 C 10.645084 8.982924 8.578007 2.458231 5.386505 26 C 11.820485 10.043443 9.749962 3.742852 4.826564 27 C 13.055949 11.343385 10.981320 4.878061 3.505848 28 C 13.238232 11.693917 11.181089 5.072015 2.591290 29 C 12.208330 10.805630 10.183195 4.219053 3.506930 30 C 10.880792 9.433913 8.845026 2.834874 4.828224 31 C 14.597866 13.098620 12.548912 6.472233 1.157359 32 H 2.149889 2.100054 3.132747 8.594070 16.202767 33 H 2.148282 3.227062 2.129413 7.348734 14.523516 34 H 5.899892 4.285040 4.496692 4.121361 11.230656 35 H 7.507762 7.015487 6.624489 5.558421 11.031512 36 H 6.055545 4.902431 4.049972 2.562275 9.697837 37 H 10.039419 8.014992 8.054926 3.345665 7.735857 38 H 11.859076 9.958326 9.807020 4.102718 5.627155 39 H 13.963712 12.180897 11.888023 5.843205 3.487289 40 H 12.528790 11.279692 10.551756 4.847799 3.489255 41 H 10.106167 8.806843 8.110788 2.455359 5.645454 42 H 3.933641 3.308714 2.067981 4.952645 12.117683 43 H 4.151316 2.776747 2.082975 5.066557 12.358632 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481685 2.539348 0.000000 14 C 4.072802 3.612188 1.516172 0.000000 15 C 4.731670 4.148045 2.692723 1.563602 0.000000 16 C 5.132452 5.062388 3.899586 2.590132 1.480741 17 C 5.867326 5.754809 4.988122 3.820769 2.452039 18 C 6.439271 5.894773 5.303421 4.366665 2.817584 19 C 5.903452 4.977898 4.498849 3.876074 2.431467 20 C 4.958865 3.928373 3.173278 2.670066 1.470810 21 C 5.506205 4.804826 2.594685 1.469092 1.578584 22 C 6.625659 6.179679 3.870166 2.618191 2.687879 23 C 8.501734 8.398485 6.064311 4.790499 4.901877 24 C 8.810604 8.385135 6.021587 4.834085 4.744965 25 C 10.213668 9.657640 7.296262 6.185329 5.978918 26 C 11.294005 10.883949 8.493394 7.339847 7.189673 27 C 12.587101 12.074263 9.690142 8.585293 8.363787 28 C 12.906623 12.178412 9.852157 8.844088 8.515880 29 C 11.981619 11.103527 8.848223 7.919876 7.528620 30 C 10.617399 9.800568 7.522727 6.552119 6.202364 31 C 14.303605 13.513947 11.208085 10.236551 9.872010 32 H 1.080547 3.136106 4.464357 4.894644 5.513952 33 H 3.149958 1.079869 2.880974 4.053441 4.430263 34 H 5.197550 5.479497 4.174301 2.767262 2.220008 35 H 7.501018 6.944266 6.341647 5.369187 3.808622 36 H 5.981104 4.911000 2.752456 2.177437 2.208696 37 H 9.265876 9.315640 7.002901 5.730058 5.880672 38 H 11.218139 11.004250 8.612777 7.405087 7.358893 39 H 13.434722 13.015304 10.614143 9.482870 9.297335 40 H 12.413086 11.377941 9.217074 8.392192 7.929551 41 H 9.946232 8.985019 6.792066 5.917248 5.504174 42 H 4.147777 2.668035 1.085340 2.173876 2.900694 43 H 3.891901 3.181918 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726215 2.348637 1.331099 0.000000 21 C 2.639931 3.738557 4.072445 3.649120 2.647985 22 C 3.121595 4.174632 4.698651 4.621207 3.882739 23 C 4.785886 5.661897 6.402821 6.682500 6.159557 24 C 4.870223 5.629399 6.069211 6.227930 5.781370 25 C 6.118881 6.704888 6.957920 7.136221 6.837816 26 C 7.170696 7.730490 8.093597 8.394627 8.130075 27 C 8.376615 8.835437 9.065539 9.361916 9.187253 28 C 8.673048 9.045982 9.053653 9.244711 9.142646 29 C 7.833419 8.193684 8.059698 8.123947 8.020967 30 C 6.530047 6.990661 6.953400 6.993808 6.790552 31 C 10.033633 10.335309 10.259566 10.452787 10.419155 32 H 5.683731 6.352610 7.050823 6.664147 5.818042 33 H 5.512057 6.108310 5.997725 4.906432 3.912770 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392223 4.390449 3.713419 2.720268 37 H 5.619682 6.445041 7.273496 7.654802 7.171866 38 H 7.207304 7.828941 8.374265 8.754159 8.438678 39 H 9.226038 9.678064 9.979022 10.341503 10.175451 40 H 8.335900 8.617529 8.306566 8.277444 8.240780 41 H 5.999260 6.448107 6.267679 6.160396 5.941932 42 H 4.300914 5.232545 5.251335 4.240189 2.941505 43 H 4.683035 5.874432 6.284338 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419865 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338145 7.345655 9.049408 9.481291 10.915276 33 H 5.014004 6.460803 8.788431 8.611775 9.788533 34 H 2.958761 3.085247 4.333432 4.716033 6.054164 35 H 4.906555 5.345616 6.812942 6.394524 7.102605 36 H 1.084779 2.124169 4.474047 3.904575 4.934749 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725610 2.737188 2.160209 39 H 8.228349 6.870164 5.066407 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206917 7.349200 43 H 3.054658 4.068433 6.032757 6.077613 7.347033 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929158 13.251456 13.649181 12.782029 11.407002 33 H 11.075703 12.195953 12.177637 11.026445 9.778868 34 H 6.963879 8.241739 8.708414 8.008074 6.685950 35 H 8.175153 9.033848 8.953282 7.990076 7.009709 36 H 6.265370 7.323521 7.298471 6.198986 4.910455 37 H 2.912973 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628812 9.735894 9.743100 8.636428 7.371664 43 H 8.471487 9.675018 9.898381 8.962353 7.650812 31 32 33 34 35 31 C 0.000000 32 H 15.060619 0.000000 33 H 13.464575 4.165145 0.000000 34 H 10.099763 5.614563 6.077552 0.000000 35 H 10.073798 8.081582 6.991957 4.187408 0.000000 36 H 8.612401 6.909145 4.890142 3.967741 5.156858 37 H 6.630016 9.733927 9.761032 5.041222 7.628320 38 H 4.579614 11.774446 11.296478 6.840816 8.508408 39 H 2.672858 14.056279 13.178006 9.011608 9.923348 40 H 2.673562 13.262173 11.200353 8.629463 8.180751 41 H 4.594748 10.787905 8.888989 6.301286 6.373007 42 H 11.045023 5.197814 2.576431 4.786304 6.235071 43 H 11.252518 4.795462 3.548627 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629240 2.244677 0.000000 39 H 8.327346 4.695986 2.451711 0.000000 40 H 6.507733 6.336549 4.950243 4.296534 0.000000 41 H 4.091396 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480622 8.879413 10.712770 8.882905 43 H 3.189325 6.905934 8.535985 10.559256 9.376663 41 42 43 41 H 0.000000 42 H 6.533370 0.000000 43 H 6.995662 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194835 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8960760832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000038 0.000026 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2089. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 909 273. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2761 1240. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001027 0.000000234 -0.000000457 2 9 0.000000496 0.000001897 -0.000000414 3 9 0.000001303 -0.000000203 0.000000566 4 8 -0.000000617 -0.000000190 0.000000061 5 1 -0.000000540 -0.000000092 -0.000000276 6 7 0.000000820 -0.000000569 0.000000351 7 7 -0.000000258 -0.000000211 0.000000070 8 7 0.000000182 -0.000000655 0.000000099 9 7 -0.000000280 -0.000000224 -0.000000071 10 7 -0.000000325 -0.000000457 -0.000000573 11 6 0.000000125 -0.000000163 0.000000077 12 6 0.000001045 -0.000000773 0.000000854 13 6 0.000000245 -0.000000904 0.000000520 14 6 0.000000158 -0.000000093 -0.000000010 15 6 0.000000417 0.000000005 0.000000038 16 6 0.000000247 0.000000827 -0.000000215 17 6 0.000000879 0.000001757 -0.000000124 18 6 0.000001296 0.000000980 0.000000089 19 6 0.000001335 0.000000737 0.000000339 20 6 0.000001343 0.000000392 0.000000319 21 6 0.000000029 -0.000000399 0.000000296 22 6 -0.000000309 -0.000000108 -0.000000119 23 6 -0.000001163 0.000000136 -0.000000359 24 6 -0.000000725 -0.000000004 -0.000000366 25 6 -0.000000657 -0.000000061 -0.000000208 26 6 -0.000001181 0.000000093 -0.000000324 27 6 -0.000001020 0.000000253 -0.000000475 28 6 -0.000000595 -0.000000129 -0.000000047 29 6 -0.000000144 -0.000000486 0.000000221 30 6 -0.000000087 -0.000000192 0.000000092 31 6 -0.000000479 -0.000000051 0.000000120 32 1 -0.000000059 0.000000069 -0.000000056 33 1 0.000001224 -0.000000944 0.000000660 34 1 -0.000000178 0.000000928 -0.000000352 35 1 0.000001653 0.000001636 0.000000084 36 1 0.000000427 -0.000000579 0.000000285 37 1 -0.000001635 0.000000260 -0.000000704 38 1 -0.000001595 0.000000198 -0.000000680 39 1 -0.000001480 0.000000148 -0.000000624 40 1 0.000000393 -0.000000466 0.000000255 41 1 0.000000286 -0.000000375 0.000000223 42 1 0.000000615 -0.000001031 0.000000533 43 1 -0.000000166 -0.000001190 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000105 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 84 DE= 1.59D-11 DEPred=-1.57D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00059 0.00238 0.00275 0.00502 0.00977 Eigenvalues --- 0.01283 0.01533 0.01571 0.01579 0.01826 Eigenvalues --- 0.01889 0.01957 0.01989 0.02085 0.02118 Eigenvalues --- 0.02141 0.02171 0.02183 0.02207 0.02215 Eigenvalues --- 0.02234 0.02243 0.02282 0.02316 0.02439 Eigenvalues --- 0.02483 0.02540 0.02596 0.02639 0.02824 Eigenvalues --- 0.03718 0.03813 0.04363 0.05346 0.05702 Eigenvalues --- 0.05856 0.05894 0.06701 0.06828 0.07540 Eigenvalues --- 0.08395 0.08466 0.09205 0.10466 0.12406 Eigenvalues --- 0.13148 0.14295 0.15800 0.15883 0.15964 Eigenvalues --- 0.16001 0.16004 0.16010 0.16036 0.16089 Eigenvalues --- 0.16757 0.17706 0.19920 0.20528 0.21125 Eigenvalues --- 0.22049 0.22542 0.22926 0.23056 0.24026 Eigenvalues --- 0.24086 0.24337 0.24386 0.24863 0.25008 Eigenvalues --- 0.25630 0.25823 0.26199 0.27187 0.28660 Eigenvalues --- 0.29382 0.29978 0.30653 0.32126 0.32555 Eigenvalues --- 0.33356 0.34299 0.34388 0.34945 0.35105 Eigenvalues --- 0.35229 0.35366 0.35384 0.35460 0.35475 Eigenvalues --- 0.35487 0.35663 0.35743 0.35840 0.36003 Eigenvalues --- 0.36028 0.36366 0.36764 0.40791 0.42414 Eigenvalues --- 0.42766 0.43708 0.44927 0.46143 0.46494 Eigenvalues --- 0.46897 0.47884 0.48466 0.49344 0.50036 Eigenvalues --- 0.51403 0.51727 0.52318 0.52645 0.53793 Eigenvalues --- 0.54643 0.56343 0.57559 0.58957 0.61153 Eigenvalues --- 0.64932 0.67442 1.29878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.55269446D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25094 0.74906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 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0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 -0.00000 1.87006 A3 1.79663 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3.14195 -0.00000 -0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 -0.00000 0.00000 -0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00878 0.00000 0.00000 -0.00000 0.00000 -0.00878 D4 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13853 D5 -0.81118 -0.00000 -0.00001 0.00001 -0.00001 -0.81119 D6 1.74059 0.00000 -0.00001 0.00001 -0.00001 1.74058 D7 2.96189 -0.00000 -0.00001 0.00000 -0.00001 2.96188 D8 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D10 0.00811 0.00000 -0.00000 0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D13 3.12699 -0.00000 0.00000 -0.00000 0.00000 3.12699 D14 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 -0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 -0.00000 0.00000 -0.00558 D17 3.13232 0.00000 -0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 0.00000 -0.00000 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D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 0.00000 0.50365 D57 1.21945 0.00000 0.00000 -0.00000 0.00000 1.21946 D58 -2.06358 0.00000 0.00000 -0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 -0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 0.00000 0.48607 D69 0.49192 0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 0.00000 -0.00000 2.67858 D73 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D91 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.662384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709305 5.285949 7.306042 2 9 0 -1.132017 7.888743 3.767473 3 9 0 3.824110 9.716035 3.925542 4 8 0 3.137202 5.681925 4.877146 5 1 0 3.382486 5.430043 3.960837 6 7 0 5.340651 7.387220 0.975009 7 7 0 4.515241 5.989795 2.530348 8 7 0 5.004581 7.109612 3.115740 9 7 0 2.011221 7.549462 8.469799 10 7 0 -0.426695 9.364320 15.448289 11 6 0 4.737012 6.207064 1.248192 12 6 0 5.486750 7.928407 2.170750 13 6 0 4.929777 7.268114 4.558652 14 6 0 3.523750 6.994323 5.055544 15 6 0 2.376759 8.047391 4.913031 16 6 0 1.038653 7.524816 4.553891 17 6 0 0.082878 8.355048 4.103120 18 6 0 0.275917 9.786743 4.205998 19 6 0 1.551904 10.216169 4.186359 20 6 0 2.586346 9.399776 4.374132 21 6 0 3.027466 7.622836 6.287171 22 6 0 2.277744 6.933957 7.357445 23 6 0 1.070668 5.488974 8.885061 24 6 0 1.324034 6.746137 9.352988 25 6 0 0.940338 7.292942 10.667594 26 6 0 0.255304 6.518278 11.610238 27 6 0 -0.098465 7.045806 12.839127 28 6 0 0.231103 8.369208 13.147890 29 6 0 0.915507 9.152969 12.215274 30 6 0 1.264262 8.615016 10.988361 31 6 0 -0.132975 8.920105 14.420729 32 1 0 4.453437 5.489518 0.491690 33 1 0 5.923016 8.890445 2.394968 34 1 0 0.834127 6.469429 4.670632 35 1 0 -0.580780 10.405288 4.467065 36 1 0 3.631536 8.428675 6.690245 37 1 0 0.555309 4.676042 9.373818 38 1 0 -0.007054 5.490395 11.388551 39 1 0 -0.628947 6.437802 13.562614 40 1 0 1.170701 10.178737 12.454971 41 1 0 1.794238 9.215672 10.260176 42 1 0 5.267049 8.269182 4.807795 43 1 0 5.591556 6.537627 5.030703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231550 0.000000 3 F 5.960356 5.284617 0.000000 4 O 2.845210 4.932307 4.201362 0.000000 5 H 3.743085 5.144252 4.308829 0.981443 0.000000 6 N 7.594998 7.067164 4.053261 4.794778 4.071870 7 N 5.583540 6.085064 4.038452 2.738838 1.908600 8 N 5.634112 6.220100 2.973674 2.937337 2.483210 9 N 2.563002 5.666297 5.350783 4.202699 5.167498 10 N 9.353705 11.794756 12.286852 11.747785 12.725955 11 C 6.834691 6.604568 4.507158 4.000559 3.130008 12 C 6.900935 6.808758 3.006540 4.229852 3.724804 13 C 4.674245 6.144631 2.759647 2.414697 2.475883 14 C 3.357900 4.912767 2.962235 1.379723 1.914500 15 C 3.714507 3.694453 2.419573 2.484954 2.961194 16 C 3.610628 2.337243 3.599311 2.811521 3.198959 17 C 4.724758 1.343901 3.985051 4.132021 4.411724 18 C 5.649958 2.403536 3.559962 5.048458 5.356464 19 C 5.836460 3.577123 2.341170 4.852806 5.129219 20 C 5.127267 4.059246 1.353999 3.791950 4.069819 21 C 2.869963 4.870409 3.254753 2.401531 3.216553 22 C 1.744046 5.042418 4.680723 2.908287 3.875455 23 C 1.715336 6.066335 7.074342 4.513443 5.440216 24 C 2.543732 6.207714 6.672919 4.945026 5.919849 25 C 3.989908 7.229198 7.722875 6.399287 7.376657 26 C 4.707320 8.081571 9.056301 7.371522 8.335277 27 C 6.081132 9.169170 10.097956 8.701888 9.672215 28 C 6.768956 9.491110 9.988761 9.169084 10.147504 29 C 6.299565 8.783847 8.803219 8.416186 9.385195 30 C 4.983998 7.642699 7.592659 7.032629 8.001063 31 C 8.198772 10.749588 11.244597 10.595274 11.573605 32 H 7.348952 6.905384 5.481865 4.582764 3.631179 33 H 7.407185 7.256767 2.725741 4.921034 4.569531 34 H 3.018600 2.587638 4.476115 2.442737 2.842229 35 H 6.285851 2.669511 4.491255 6.025091 6.380972 36 H 3.735091 5.614763 3.055809 3.328113 4.062448 37 H 2.445280 6.678295 8.109890 5.281858 6.153195 38 H 4.433347 8.068361 9.393101 7.233354 8.164775 39 H 6.777824 9.914792 11.110792 9.496978 10.454726 40 H 7.123268 9.274654 8.944598 9.028393 9.979599 41 H 4.916996 7.244232 6.670707 6.577836 7.518988 42 H 5.272424 6.494232 2.225719 3.351859 3.511357 43 H 4.670732 6.973356 3.800990 2.603778 2.692832 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202640 6.631723 6.149766 0.000000 10 N 15.705000 14.236690 13.662878 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204229 14.605606 13 C 3.609086 2.433096 1.453518 4.888169 12.315440 14 C 4.484001 2.892879 2.443153 3.775322 11.368027 15 C 4.972776 3.805783 3.318906 3.610007 10.981134 16 C 5.597725 4.305541 4.239017 4.034951 11.145354 17 C 6.194025 5.264397 5.171962 4.841007 11.401366 18 C 6.469045 5.932663 5.542199 5.118271 11.272142 19 C 5.715795 5.420883 4.766330 5.066572 11.466105 20 C 4.815663 4.329913 3.560375 4.530885 11.476786 21 C 5.798742 4.358213 3.772315 2.408734 9.944348 22 C 7.093824 5.403582 5.045648 1.298928 8.870311 23 C 9.187220 7.245569 7.168487 2.302758 7.767648 24 C 9.313149 7.569958 7.251332 1.377527 6.860949 25 C 10.645086 8.982922 8.578006 2.458231 5.386504 26 C 11.820487 10.043443 9.749965 3.742852 4.826564 27 C 13.055951 11.343384 10.981321 4.878061 3.505847 28 C 13.238233 11.693914 11.181087 5.072015 2.591290 29 C 12.208330 10.805625 10.183190 4.219053 3.506930 30 C 10.880793 9.433908 8.845021 2.834874 4.828224 31 C 14.597866 13.098617 12.548910 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594069 16.202766 33 H 2.148282 3.227062 2.129413 7.348738 14.523518 34 H 5.899893 4.285028 4.496689 4.121369 11.230670 35 H 7.507765 7.015475 6.624487 5.558425 11.031529 36 H 6.055545 4.902429 4.049972 2.562274 9.697834 37 H 10.039422 8.014991 8.054926 3.345665 7.735857 38 H 11.859078 9.958328 9.807025 4.102719 5.627154 39 H 13.963714 12.180898 11.888026 5.843205 3.487288 40 H 12.528790 11.279686 10.551749 4.847799 3.489255 41 H 10.106167 8.806837 8.110781 2.455359 5.645454 42 H 3.933640 3.308714 2.067981 4.952644 12.117679 43 H 4.151315 2.776751 2.082976 5.066556 12.358626 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612191 1.516171 0.000000 15 C 4.731664 4.148049 2.692724 1.563602 0.000000 16 C 5.132444 5.062393 3.899586 2.590132 1.480741 17 C 5.867317 5.754816 4.988122 3.820769 2.452039 18 C 6.439262 5.894781 5.303421 4.366664 2.817584 19 C 5.903445 4.977906 4.498851 3.876073 2.431467 20 C 4.958858 3.928380 3.173279 2.670066 1.470810 21 C 5.506203 4.804829 2.594686 1.469092 1.578584 22 C 6.625658 6.179681 3.870166 2.618190 2.687880 23 C 8.501735 8.398487 6.064311 4.790499 4.901876 24 C 8.810604 8.385137 6.021586 4.834084 4.744967 25 C 10.213668 9.657642 7.296260 6.185329 5.978921 26 C 11.294005 10.883953 8.493398 7.339848 7.189669 27 C 12.587101 12.074266 9.690145 8.585293 8.363785 28 C 12.906622 12.178413 9.852154 8.844088 8.515885 29 C 11.981617 11.103526 8.848215 7.919874 7.528633 30 C 10.617397 9.800566 7.522719 6.552118 6.202377 31 C 14.303604 13.513947 11.208081 10.236550 9.872016 32 H 1.080547 3.136106 4.464358 4.894643 5.513943 33 H 3.149958 1.079869 2.880974 4.053446 4.430273 34 H 5.197542 5.479501 4.174301 2.767263 2.220008 35 H 7.501010 6.944274 6.341648 5.369186 3.808622 36 H 5.981102 4.911001 2.752457 2.177437 2.208695 37 H 9.265877 9.315642 7.002902 5.730058 5.880672 38 H 11.218139 11.004255 8.612786 7.405089 7.358882 39 H 13.434722 13.015308 10.614149 9.482871 9.297329 40 H 12.413084 11.377938 9.217062 8.392189 7.929569 41 H 9.946230 8.985016 6.792051 5.917245 5.504195 42 H 4.147776 2.668034 1.085340 2.173876 2.900697 43 H 3.891903 3.181915 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639933 3.738557 4.072444 3.649119 2.647984 22 C 3.121598 4.174633 4.698650 4.621206 3.882738 23 C 4.785886 5.661896 6.402818 6.682496 6.159556 24 C 4.870227 5.629403 6.069212 6.227929 5.781370 25 C 6.118888 6.704896 6.957925 7.136223 6.837818 26 C 7.170689 7.730477 8.093581 8.394614 8.130069 27 C 8.376611 8.835430 9.065529 9.361908 9.187248 28 C 8.673058 9.045995 9.053664 9.244718 9.142651 29 C 7.833443 8.193716 8.059730 8.123969 8.020980 30 C 6.530071 6.990693 6.953432 6.993830 6.790565 31 C 10.033644 10.335324 10.259579 10.452795 10.419160 32 H 5.683720 6.352596 7.050809 6.664135 5.818033 33 H 5.512068 6.108325 5.997743 4.906449 3.912784 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479083 4.392222 4.390446 3.713415 2.720265 37 H 5.619682 6.445040 7.273493 7.654799 7.171864 38 H 7.207283 7.828909 8.374230 8.754133 8.438664 39 H 9.226027 9.678045 9.979000 10.341486 10.175441 40 H 8.335934 8.617575 8.306614 8.277479 8.240800 41 H 5.999299 6.448159 6.267734 6.160436 5.941956 42 H 4.300916 5.232548 5.251338 4.240193 2.941509 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615178 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821907 7.723104 6.623068 5.703596 4.229146 32 H 6.338142 7.345654 9.049409 9.481290 10.915275 33 H 5.014009 6.460807 8.788435 8.611779 9.788536 34 H 2.958764 3.085251 4.333434 4.716040 6.054172 35 H 4.906553 5.345615 6.812937 6.394525 7.102610 36 H 1.084779 2.124169 4.474048 3.904574 4.934748 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894755 4.629098 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760806 4.149637 6.477906 6.206917 7.349198 43 H 3.054660 4.068434 6.032759 6.077612 7.347031 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929157 13.251455 13.649180 12.782028 11.407001 33 H 11.075709 12.195958 12.177639 11.026445 9.778868 34 H 6.963874 8.241738 8.708426 8.008097 6.685974 35 H 8.175133 9.033835 8.953295 7.990114 7.009747 36 H 6.265372 7.323523 7.298469 6.198980 4.910449 37 H 2.912973 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628817 9.735897 9.743097 8.636419 7.371655 43 H 8.471496 9.675023 9.898377 8.962338 7.650798 31 32 33 34 35 31 C 0.000000 32 H 15.060619 0.000000 33 H 13.464577 4.165145 0.000000 34 H 10.099776 5.614552 6.077562 0.000000 35 H 10.073814 8.081568 6.991974 4.187408 0.000000 36 H 8.612399 6.909143 4.890145 3.967743 5.156854 37 H 6.630016 9.733928 9.761036 5.041224 7.628315 38 H 4.579614 11.774445 11.296486 6.840798 8.508366 39 H 2.672859 14.056278 13.178012 9.011600 9.923320 40 H 2.673562 13.262173 11.200351 8.629494 8.180810 41 H 4.594748 10.787905 8.888986 6.301322 6.373071 42 H 11.045019 5.197814 2.576431 4.786305 6.235074 43 H 11.252513 4.795465 3.548622 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327349 4.695985 2.451711 0.000000 40 H 6.507725 6.336550 4.950243 4.296534 0.000000 41 H 4.091385 4.788405 4.289005 4.949190 2.476574 42 H 2.498791 7.480623 8.879423 10.712776 8.882891 43 H 3.189329 6.905935 8.536003 10.559268 9.376641 41 42 43 41 H 0.000000 42 H 6.533354 0.000000 43 H 6.995637 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194834 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8960340299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000025 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3297 2691. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1944 62. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001057 0.000000102 -0.000000415 2 9 0.000000544 0.000001962 -0.000000414 3 9 0.000001190 -0.000000281 0.000000611 4 8 -0.000000464 -0.000000111 -0.000000277 5 1 -0.000000577 -0.000000032 -0.000000105 6 7 0.000000757 -0.000000450 0.000000328 7 7 -0.000000111 -0.000000248 0.000000061 8 7 0.000000190 -0.000000708 0.000000349 9 7 -0.000000247 -0.000000137 -0.000000034 10 7 -0.000000495 -0.000000124 0.000000140 11 6 0.000000178 -0.000000231 0.000000180 12 6 0.000000894 -0.000000731 0.000000556 13 6 0.000000283 -0.000000804 0.000000358 14 6 -0.000000122 -0.000000481 0.000000107 15 6 0.000000541 0.000000456 0.000000116 16 6 0.000000361 0.000000877 -0.000000136 17 6 0.000000711 0.000001201 -0.000000172 18 6 0.000001352 0.000001362 0.000000077 19 6 0.000001686 0.000000717 0.000000340 20 6 0.000001238 0.000000159 0.000000276 21 6 0.000000146 -0.000000220 0.000000067 22 6 -0.000000372 -0.000000149 -0.000000091 23 6 -0.000001175 0.000000160 -0.000000522 24 6 -0.000000741 -0.000000048 -0.000000218 25 6 -0.000000647 -0.000000059 -0.000000210 26 6 -0.000001123 0.000000069 -0.000000464 27 6 -0.000001081 0.000000054 -0.000000361 28 6 -0.000000544 -0.000000149 -0.000000144 29 6 -0.000000067 -0.000000273 0.000000095 30 6 -0.000000123 -0.000000284 0.000000030 31 6 -0.000000389 -0.000000338 -0.000000353 32 1 -0.000000032 0.000000034 -0.000000009 33 1 0.000001207 -0.000000902 0.000000759 34 1 -0.000000190 0.000000958 -0.000000368 35 1 0.000001532 0.000001621 0.000000083 36 1 0.000000400 -0.000000634 0.000000368 37 1 -0.000001637 0.000000325 -0.000000696 38 1 -0.000001539 0.000000235 -0.000000640 39 1 -0.000001429 0.000000156 -0.000000584 40 1 0.000000344 -0.000000459 0.000000264 41 1 0.000000234 -0.000000371 0.000000204 42 1 0.000000566 -0.000001036 0.000000541 43 1 -0.000000192 -0.000001189 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000646 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 0.000000039 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 85 DE= -1.73D-11 DEPred=-2.66D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00216 0.00253 0.00422 0.00964 Eigenvalues --- 0.01267 0.01518 0.01568 0.01583 0.01827 Eigenvalues --- 0.01892 0.01964 0.02011 0.02079 0.02118 Eigenvalues --- 0.02145 0.02170 0.02183 0.02198 0.02215 Eigenvalues --- 0.02233 0.02241 0.02271 0.02318 0.02437 Eigenvalues --- 0.02487 0.02540 0.02598 0.02639 0.02859 Eigenvalues --- 0.03493 0.03803 0.04666 0.05303 0.05716 Eigenvalues --- 0.05854 0.05902 0.06702 0.06806 0.07531 Eigenvalues --- 0.08253 0.08468 0.09238 0.10290 0.12586 Eigenvalues --- 0.13188 0.14643 0.15766 0.15878 0.15975 Eigenvalues --- 0.16000 0.16002 0.16010 0.16028 0.16095 Eigenvalues --- 0.16582 0.17668 0.19798 0.20556 0.21124 Eigenvalues --- 0.22052 0.22483 0.22926 0.23056 0.24025 Eigenvalues --- 0.24082 0.24337 0.24456 0.24859 0.25012 Eigenvalues --- 0.25664 0.25882 0.26402 0.27179 0.28684 Eigenvalues --- 0.29649 0.30040 0.30817 0.31979 0.32615 Eigenvalues --- 0.33351 0.34296 0.34448 0.34953 0.35123 Eigenvalues --- 0.35179 0.35359 0.35378 0.35451 0.35475 Eigenvalues --- 0.35494 0.35664 0.35739 0.35840 0.36010 Eigenvalues --- 0.36073 0.36401 0.36835 0.40855 0.42532 Eigenvalues --- 0.42782 0.44321 0.44639 0.46140 0.46430 Eigenvalues --- 0.46926 0.48220 0.48478 0.49515 0.49983 Eigenvalues --- 0.51536 0.51689 0.52361 0.52804 0.53565 Eigenvalues --- 0.54927 0.56337 0.57226 0.58989 0.61004 Eigenvalues --- 0.64935 0.67614 1.35018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.40106113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64101 0.35899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 -0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 -0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 -0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 -0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 -0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 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0.00000 -0.00000 0.00000 2.12078 A59 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A60 2.07403 0.00000 -0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 -0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 0.00000 -0.00000 0.00000 0.00000 2.07316 A64 2.09070 -0.00000 -0.00000 0.00000 -0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 -0.00000 0.00000 2.09314 A68 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 -0.00000 0.00000 -0.00000 2.07562 A75 2.09889 0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D3 -0.00878 0.00000 -0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D5 -0.81119 0.00000 0.00000 -0.00002 -0.00002 -0.81121 D6 1.74058 -0.00000 0.00000 -0.00002 -0.00002 1.74056 D7 2.96188 -0.00000 0.00000 -0.00002 -0.00002 2.96187 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 -0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D13 3.12699 -0.00000 -0.00000 0.00001 0.00001 3.12700 D14 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 -0.00000 0.00000 0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 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0.00000 0.00000 -0.92812 D37 2.84913 0.00000 -0.00000 0.00000 -0.00000 2.84913 D38 1.54097 0.00000 -0.00000 0.00000 0.00000 1.54097 D39 -0.04135 0.00000 0.00000 0.00001 0.00001 -0.04135 D40 -2.56472 0.00000 0.00000 0.00001 0.00001 -2.56471 D41 2.45216 0.00000 0.00000 0.00001 0.00001 2.45217 D42 -0.07120 0.00000 0.00000 0.00001 0.00001 -0.07119 D43 0.09876 0.00000 -0.00000 -0.00001 -0.00001 0.09875 D44 2.66943 0.00000 -0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 -0.00001 -0.00001 -2.35803 D46 0.21265 0.00000 -0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29111 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88519 D51 2.30470 0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 -0.00000 0.00001 0.00001 0.05475 D54 3.05489 -0.00000 -0.00000 0.00000 0.00000 3.05489 D55 -2.49650 0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50365 0.00000 -0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 -0.00000 0.00001 0.00001 1.21946 D58 -2.06358 0.00000 -0.00000 0.00001 0.00001 -2.06357 D59 -0.20725 0.00000 -0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 -0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 -0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 -0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 -0.00000 0.00000 -0.02097 D66 2.92505 0.00000 -0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 -0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 -0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 0.00000 -0.00000 -0.00001 -0.00001 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10411 0.00000 0.00000 0.00003 0.00003 -0.10408 D76 3.01144 0.00000 0.00000 0.00003 0.00003 3.01147 D77 1.23209 0.00000 0.00000 0.00003 0.00003 1.23212 D78 -1.93554 0.00000 0.00000 0.00002 0.00003 -1.93552 D79 -2.69912 0.00000 0.00000 0.00003 0.00003 -2.69909 D80 0.41644 0.00000 0.00000 0.00002 0.00003 0.41646 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 D83 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D84 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12847 0.00000 0.00001 0.00001 0.00002 -3.12846 D86 0.01316 0.00000 0.00001 0.00001 0.00002 0.01317 D87 0.01328 0.00000 0.00001 0.00001 0.00002 0.01330 D88 -3.12828 0.00000 0.00001 0.00001 0.00002 -3.12826 D89 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D91 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 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 0.000038 0.000004 NO Predicted change in Energy=-1.353204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709352 5.285927 7.306058 2 9 0 -1.132022 7.888769 3.767540 3 9 0 3.824119 9.716022 3.925529 4 8 0 3.137201 5.681916 4.877138 5 1 0 3.382461 5.430046 3.960820 6 7 0 5.340655 7.387222 0.974994 7 7 0 4.515187 5.989815 2.530320 8 7 0 5.004570 7.109608 3.115722 9 7 0 2.011234 7.549454 8.469799 10 7 0 -0.426763 9.364345 15.448252 11 6 0 4.736969 6.207087 1.248165 12 6 0 5.486774 7.928392 2.170740 13 6 0 4.929781 7.268098 4.558637 14 6 0 3.523757 6.994311 5.055540 15 6 0 2.376773 8.047389 4.913045 16 6 0 1.038657 7.524824 4.553923 17 6 0 0.082882 8.355064 4.103170 18 6 0 0.275932 9.786758 4.206050 19 6 0 1.551923 10.216173 4.186391 20 6 0 2.586362 9.399772 4.374144 21 6 0 3.027491 7.622822 6.287176 22 6 0 2.277770 6.933943 7.357451 23 6 0 1.070706 5.488958 8.885073 24 6 0 1.324053 6.746128 9.352991 25 6 0 0.940341 7.292939 10.667590 26 6 0 0.255330 6.518268 11.610244 27 6 0 -0.098457 7.045804 12.839125 28 6 0 0.231070 8.369220 13.147869 29 6 0 0.915452 9.152987 12.215243 30 6 0 1.264225 8.615028 10.988338 31 6 0 -0.133027 8.920124 14.420699 32 1 0 4.453365 5.489560 0.491656 33 1 0 5.923077 8.890410 2.394968 34 1 0 0.834126 6.469438 4.670664 35 1 0 -0.580756 10.405308 4.467134 36 1 0 3.631572 8.428653 6.690249 37 1 0 0.555353 4.676023 9.373833 38 1 0 -0.006994 5.490374 11.388572 39 1 0 -0.628921 6.437794 13.562621 40 1 0 1.170615 10.178767 12.454925 41 1 0 1.794184 9.215689 10.260145 42 1 0 5.267059 8.269164 4.807783 43 1 0 5.591561 6.537605 5.030675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231568 0.000000 3 F 5.960365 5.284614 0.000000 4 O 2.845208 4.932309 4.201360 0.000000 5 H 3.743084 5.144243 4.308816 0.981443 0.000000 6 N 7.595010 7.067207 4.053251 4.794790 4.071882 7 N 5.583533 6.085041 4.038415 2.738833 1.908597 8 N 5.634109 6.220107 2.973659 2.937339 2.483215 9 N 2.563002 5.666254 5.350790 4.202703 5.167499 10 N 9.353705 11.794648 12.286856 11.747790 12.725957 11 C 6.834695 6.604571 4.507127 4.000564 3.130013 12 C 6.900943 6.808804 3.006547 4.229863 3.724816 13 C 4.674236 6.144634 2.759646 2.414697 2.475888 14 C 3.357897 4.912767 2.962237 1.379723 1.914498 15 C 3.714516 3.694453 2.419573 2.484955 2.961186 16 C 3.610642 2.337243 3.599309 2.811523 3.198950 17 C 4.724775 1.343901 3.985049 4.132023 4.411713 18 C 5.649975 2.403537 3.559961 5.048460 5.356454 19 C 5.836474 3.577122 2.341169 4.852806 5.129207 20 C 5.127279 4.059246 1.353998 3.791950 4.069808 21 C 2.869963 4.870404 3.254762 2.401533 3.216552 22 C 1.744046 5.042404 4.680731 2.908289 3.875455 23 C 1.715336 6.066321 7.074350 4.513444 5.440216 24 C 2.543733 6.207672 6.672927 4.945029 5.919850 25 C 3.989909 7.229135 7.722881 6.399290 7.376658 26 C 4.707320 8.081523 9.056309 7.371525 8.335278 27 C 6.081133 9.169106 10.097964 8.701891 9.672216 28 C 6.768956 9.491018 9.988766 9.169089 10.147506 29 C 6.299566 8.783740 8.803222 8.416192 9.385197 30 C 4.983998 7.642603 7.592662 7.032634 8.001065 31 C 8.198772 10.749487 11.244601 10.595279 11.573607 32 H 7.348955 6.905373 5.481826 4.582766 3.631181 33 H 7.407197 7.256836 2.725780 4.921048 4.569545 34 H 3.018612 2.587638 4.476113 2.442740 2.842222 35 H 6.285869 2.669512 4.491255 6.025093 6.380962 36 H 3.735087 5.614760 3.055826 3.328114 4.062448 37 H 2.445280 6.678285 8.109897 5.281858 6.153194 38 H 4.433347 8.068340 9.393112 7.233355 8.164775 39 H 6.777824 9.914738 11.110800 9.496980 10.454727 40 H 7.123269 9.274529 8.944598 9.028399 9.979601 41 H 4.916996 7.244123 6.670707 6.577842 7.518990 42 H 5.272414 6.494232 2.225724 3.351859 3.511360 43 H 4.670718 6.973358 3.800991 2.603778 2.692843 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202650 6.631717 6.149770 0.000000 10 N 15.705010 14.236689 13.662889 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320616 2.198035 1.340119 7.204242 14.605622 13 C 3.609086 2.433098 1.453518 4.888176 12.315459 14 C 4.484011 2.892868 2.443153 3.775324 11.368031 15 C 4.972792 3.805759 3.318904 3.609994 10.981110 16 C 5.597754 4.305518 4.239020 4.034922 11.145299 17 C 6.194060 5.264370 5.171966 4.840971 11.401284 18 C 6.469073 5.932633 5.542199 5.118238 11.272059 19 C 5.715813 5.420849 4.766325 5.066551 11.466051 20 C 4.815673 4.329880 3.560367 4.530876 11.476761 21 C 5.798751 4.358202 3.772314 2.408735 9.944350 22 C 7.093834 5.403574 5.045648 1.298928 8.870311 23 C 9.187232 7.245564 7.168487 2.302758 7.767648 24 C 9.313159 7.569953 7.251335 1.377527 6.860949 25 C 10.645096 8.982918 8.578011 2.458231 5.386504 26 C 11.820497 10.043439 9.749968 3.742852 4.826563 27 C 13.055961 11.343382 10.981327 4.878061 3.505847 28 C 13.238243 11.693912 11.181096 5.072016 2.591289 29 C 12.208340 10.805623 10.183201 4.219053 3.506930 30 C 10.880802 9.433906 8.845030 2.834874 4.828224 31 C 14.597876 13.098616 12.548920 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202758 33 H 2.148282 3.227061 2.129413 7.348758 14.523543 34 H 5.899925 4.285012 4.496695 4.121340 11.230616 35 H 7.507795 7.015444 6.624486 5.558385 11.031422 36 H 6.055550 4.902420 4.049969 2.562281 9.697846 37 H 10.039433 8.014987 8.054926 3.345665 7.735856 38 H 11.859089 9.958323 9.807025 4.102718 5.627154 39 H 13.963725 12.180895 11.888030 5.843205 3.487288 40 H 12.528798 11.279685 10.551762 4.847800 3.489255 41 H 10.106175 8.806834 8.110792 2.455359 5.645454 42 H 3.933639 3.308713 2.067980 4.952649 12.117698 43 H 4.151308 2.776767 2.082977 5.066572 12.358664 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481687 2.539346 0.000000 14 C 4.072801 3.612203 1.516171 0.000000 15 C 4.731657 4.148072 2.692722 1.563601 0.000000 16 C 5.132443 5.062427 3.899586 2.590132 1.480742 17 C 5.867314 5.754857 4.988123 3.820769 2.452039 18 C 6.439252 5.894818 5.303421 4.366664 2.817584 19 C 5.903427 4.977935 4.498848 3.876073 2.431466 20 C 4.958840 3.928401 3.173277 2.670066 1.470811 21 C 5.506201 4.804840 2.594684 1.469092 1.578583 22 C 6.625659 6.179693 3.870166 2.618190 2.687877 23 C 8.501738 8.398497 6.064309 4.790498 4.901876 24 C 8.810605 8.385149 6.021591 4.834085 4.744958 25 C 10.213668 9.657655 7.296270 6.185331 5.978906 26 C 11.294007 10.883965 8.493404 7.339848 7.189660 27 C 12.587102 12.074279 9.690154 8.585295 8.363772 28 C 12.906622 12.178428 9.852171 8.844091 8.515864 29 C 11.981616 11.103543 8.848235 7.919879 7.528606 30 C 10.617396 9.800583 7.522738 6.552122 6.202352 31 C 14.303604 13.513963 11.208099 10.236553 9.871993 32 H 1.080547 3.136106 4.464359 4.894639 5.513928 33 H 3.149958 1.079869 2.880971 4.053464 4.430313 34 H 5.197548 5.479535 4.174302 2.767262 2.220008 35 H 7.501001 6.944311 6.341646 5.369185 3.808621 36 H 5.981098 4.911007 2.752455 2.177437 2.208696 37 H 9.265881 9.315652 7.002899 5.730056 5.880672 38 H 11.218142 11.004265 8.612785 7.405088 7.358880 39 H 13.434724 13.015320 10.614156 9.482872 9.297320 40 H 12.413082 11.377956 9.217088 8.392195 7.929537 41 H 9.946228 8.985033 6.792075 5.917251 5.504164 42 H 4.147775 2.668032 1.085340 2.173875 2.900693 43 H 3.891909 3.181902 1.092883 2.117785 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639930 3.738553 4.072441 3.649118 2.647987 22 C 3.121588 4.174621 4.698642 4.621202 3.882739 23 C 4.785879 5.661887 6.402813 6.682495 6.159559 24 C 4.870203 5.629370 6.069184 6.227913 5.781364 25 C 6.118853 6.704846 6.957879 7.136194 6.837806 26 C 7.170664 7.730441 8.093550 8.394597 8.130063 27 C 8.376579 8.835382 9.065484 9.361881 9.187238 28 C 8.673011 9.045924 9.053594 9.244673 9.142631 29 C 7.833385 8.193631 8.059642 8.123911 8.020953 30 C 6.530017 6.990615 6.953353 6.993777 6.790540 31 C 10.033593 10.335247 10.259501 10.452744 10.419137 32 H 5.683708 6.352580 7.050786 6.664106 5.818004 33 H 5.512120 6.108390 5.997808 4.906509 3.912832 34 H 1.081342 2.107606 3.395888 3.845487 3.427114 35 H 3.305635 2.185494 1.088432 2.159376 3.324212 36 H 3.479081 4.392220 4.390446 3.713418 2.720272 37 H 5.619678 6.445034 7.273491 7.654800 7.171868 38 H 7.207274 7.828896 8.374222 8.754131 8.438667 39 H 9.226001 9.678006 9.978965 10.341466 10.175434 40 H 8.335866 8.617475 8.306508 8.277406 8.240765 41 H 5.999235 6.448068 6.267638 6.160369 5.941923 42 H 4.300915 5.232547 5.251335 4.240190 2.941506 43 H 4.683036 5.874433 6.284339 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419865 28 C 7.446220 6.306976 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338137 7.345652 9.049410 9.481288 10.915271 33 H 5.014028 6.460825 8.788449 8.611797 9.788556 34 H 2.958759 3.085239 4.333423 4.716013 6.054136 35 H 4.906549 5.345604 6.812930 6.394490 7.102551 36 H 1.084779 2.124170 4.474047 3.904578 4.934755 37 H 4.931789 3.482918 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725610 2.737187 2.160209 39 H 8.228350 6.870164 5.066407 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760801 4.149634 6.477902 6.206919 7.349206 43 H 3.054660 4.068437 6.032758 6.077624 7.347052 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649174 12.782020 11.406993 33 H 11.075727 12.195977 12.177662 11.026471 9.778893 34 H 6.963847 8.241703 8.708378 8.008041 6.685922 35 H 8.175093 9.033777 8.953205 7.990003 7.009648 36 H 6.265376 7.323529 7.298480 6.198994 4.910462 37 H 2.912973 4.248714 5.290388 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401880 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628820 9.735904 9.743112 8.636440 7.371673 43 H 8.471508 9.675043 9.898409 8.962379 7.650834 31 32 33 34 35 31 C 0.000000 32 H 15.060611 0.000000 33 H 13.464601 4.165145 0.000000 34 H 10.099724 5.614549 6.077608 0.000000 35 H 10.073713 8.081546 6.992040 4.187408 0.000000 36 H 8.612410 6.909137 4.890159 3.967739 5.156851 37 H 6.630016 9.733931 9.761049 5.041216 7.628312 38 H 4.579614 11.774446 11.296500 6.840785 8.508354 39 H 2.672858 14.056276 13.178030 9.011570 9.923274 40 H 2.673562 13.262162 11.200379 8.629431 8.180675 41 H 4.594748 10.787894 8.889014 6.301262 6.372952 42 H 11.045036 5.197812 2.576429 4.786305 6.235070 43 H 11.252549 4.795475 3.548598 4.771524 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629245 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507742 6.336550 4.950243 4.296533 0.000000 41 H 4.091403 4.788404 4.289005 4.949190 2.476574 42 H 2.498786 7.480618 8.879419 10.712781 8.882917 43 H 3.189327 6.905932 8.536004 10.559283 9.376690 41 42 43 41 H 0.000000 42 H 6.533377 0.000000 43 H 6.995681 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194850 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8969564549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000022 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2233 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2247 181. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001068 0.000000291 -0.000000421 2 9 0.000000645 0.000002026 -0.000000425 3 9 0.000001539 -0.000000260 0.000000565 4 8 -0.000000755 -0.000000068 0.000000058 5 1 -0.000000462 -0.000000081 -0.000000335 6 7 0.000000646 -0.000000453 0.000000622 7 7 -0.000000028 -0.000000491 0.000000058 8 7 0.000000435 -0.000000578 0.000000374 9 7 -0.000000173 -0.000000212 -0.000000085 10 7 -0.000000415 -0.000000183 0.000000002 11 6 0.000000183 -0.000000222 0.000000052 12 6 0.000000796 -0.000000542 0.000000363 13 6 0.000000211 -0.000000892 0.000000272 14 6 0.000000184 -0.000000057 0.000000067 15 6 0.000000331 -0.000000019 -0.000000020 16 6 0.000000450 0.000000796 -0.000000110 17 6 0.000000550 0.000001485 -0.000000190 18 6 0.000001272 0.000001154 0.000000120 19 6 0.000001529 0.000000708 0.000000307 20 6 0.000001113 0.000000243 0.000000464 21 6 0.000000020 -0.000000337 0.000000219 22 6 -0.000000299 -0.000000040 -0.000000168 23 6 -0.000001321 0.000000054 -0.000000398 24 6 -0.000000712 -0.000000082 -0.000000275 25 6 -0.000000704 -0.000000167 -0.000000222 26 6 -0.000001207 0.000000053 -0.000000296 27 6 -0.000001039 -0.000000110 -0.000000585 28 6 -0.000000481 -0.000000073 -0.000000184 29 6 -0.000000020 -0.000000398 -0.000000089 30 6 -0.000000073 0.000000006 0.000000151 31 6 -0.000000511 -0.000000240 -0.000000115 32 1 0.000000002 0.000000022 -0.000000002 33 1 0.000001214 -0.000000943 0.000000706 34 1 -0.000000168 0.000000988 -0.000000354 35 1 0.000001581 0.000001614 0.000000052 36 1 0.000000399 -0.000000619 0.000000294 37 1 -0.000001617 0.000000311 -0.000000673 38 1 -0.000001572 0.000000249 -0.000000634 39 1 -0.000001465 0.000000128 -0.000000573 40 1 0.000000393 -0.000000416 0.000000280 41 1 0.000000235 -0.000000390 0.000000252 42 1 0.000000644 -0.000001062 0.000000545 43 1 -0.000000281 -0.000001194 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000053 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 86 DE= 2.32D-11 DEPred=-1.35D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00203 0.00332 0.00423 0.00967 Eigenvalues --- 0.01276 0.01519 0.01569 0.01581 0.01827 Eigenvalues --- 0.01889 0.01962 0.02002 0.02083 0.02118 Eigenvalues --- 0.02143 0.02172 0.02183 0.02210 0.02214 Eigenvalues --- 0.02234 0.02242 0.02276 0.02316 0.02443 Eigenvalues --- 0.02482 0.02542 0.02600 0.02638 0.02881 Eigenvalues --- 0.03497 0.03818 0.04498 0.05313 0.05709 Eigenvalues --- 0.05850 0.05906 0.06699 0.06805 0.07515 Eigenvalues --- 0.08259 0.08340 0.09225 0.10271 0.12451 Eigenvalues --- 0.13139 0.14493 0.15773 0.15880 0.15975 Eigenvalues --- 0.15989 0.16001 0.16010 0.16025 0.16089 Eigenvalues --- 0.16622 0.17660 0.19923 0.20508 0.21141 Eigenvalues --- 0.22046 0.22510 0.22934 0.22996 0.24026 Eigenvalues --- 0.24065 0.24346 0.24372 0.24876 0.25011 Eigenvalues --- 0.25583 0.25849 0.26339 0.27090 0.28691 Eigenvalues --- 0.29488 0.30053 0.30740 0.31959 0.32600 Eigenvalues --- 0.33355 0.34306 0.34426 0.34956 0.35118 Eigenvalues --- 0.35188 0.35353 0.35377 0.35456 0.35474 Eigenvalues --- 0.35486 0.35651 0.35742 0.35839 0.36005 Eigenvalues --- 0.36047 0.36385 0.36804 0.40827 0.42496 Eigenvalues --- 0.42777 0.43866 0.44780 0.46135 0.46358 Eigenvalues --- 0.46890 0.47912 0.48461 0.49270 0.49795 Eigenvalues --- 0.51477 0.51605 0.52340 0.52835 0.53638 Eigenvalues --- 0.54821 0.56365 0.57300 0.58984 0.61029 Eigenvalues --- 0.64936 0.67555 1.33210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.22035255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.14074727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12795 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A31 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07285 -0.00000 0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 0.00000 0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 -0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 -0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 -0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 -0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D5 -0.81121 0.00000 0.00000 0.00001 0.00001 -0.81119 D6 1.74056 0.00000 0.00000 0.00001 0.00001 1.74058 D7 2.96187 -0.00000 0.00000 0.00001 0.00001 2.96188 D8 -0.00839 0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 -0.00000 0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 -0.00000 0.00000 -0.00001 -0.00001 3.12700 D14 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13020 0.00000 0.00000 0.00001 0.00001 -3.13019 D19 0.00770 0.00000 0.00000 0.00001 0.00001 0.00771 D20 -0.87465 -0.00000 0.00000 -0.00002 -0.00002 -0.87467 D21 -3.02938 -0.00000 0.00000 -0.00002 -0.00002 -3.02941 D22 1.18312 -0.00000 0.00000 -0.00002 -0.00002 1.18310 D23 2.24843 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2.45217 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07119 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29111 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88519 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05475 0.00000 0.00000 -0.00001 -0.00001 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00001 -0.00001 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00001 -0.00001 1.21946 D58 -2.06357 -0.00000 0.00000 -0.00001 -0.00001 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75119 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10408 -0.00000 0.00000 -0.00002 -0.00002 -0.10410 D76 3.01147 -0.00000 0.00000 -0.00001 -0.00001 3.01146 D77 1.23212 -0.00000 0.00000 -0.00001 -0.00001 1.23210 D78 -1.93552 -0.00000 0.00000 -0.00001 -0.00001 -1.93553 D79 -2.69909 -0.00000 0.00000 -0.00001 -0.00001 -2.69910 D80 0.41646 -0.00000 0.00000 -0.00001 -0.00001 0.41645 D81 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12846 -0.00000 0.00000 -0.00003 -0.00003 -3.12849 D86 0.01317 -0.00000 0.00000 -0.00003 -0.00003 0.01314 D87 0.01330 -0.00000 0.00000 -0.00003 -0.00003 0.01327 D88 -3.12826 -0.00000 0.00000 -0.00003 -0.00003 -3.12829 D89 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000029 0.000004 NO Predicted change in Energy=-1.424806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709336 5.285936 7.306052 2 9 0 -1.132020 7.888745 3.767508 3 9 0 3.824110 9.716031 3.925537 4 8 0 3.137206 5.681921 4.877143 5 1 0 3.382481 5.430044 3.960830 6 7 0 5.340643 7.387226 0.974999 7 7 0 4.515223 5.989804 2.530336 8 7 0 5.004576 7.109613 3.115730 9 7 0 2.011229 7.549458 8.469799 10 7 0 -0.426730 9.364335 15.448269 11 6 0 4.736993 6.207075 1.248179 12 6 0 5.486752 7.928407 2.170742 13 6 0 4.929780 7.268110 4.558643 14 6 0 3.523755 6.994319 5.055542 15 6 0 2.376765 8.047389 4.913039 16 6 0 1.038656 7.524815 4.553909 17 6 0 0.082879 8.355048 4.103146 18 6 0 0.275919 9.786743 4.206022 19 6 0 1.551907 10.216167 4.186373 20 6 0 2.586349 9.399773 4.374138 21 6 0 3.027480 7.622830 6.287174 22 6 0 2.277760 6.933950 7.357449 23 6 0 1.070693 5.488965 8.885069 24 6 0 1.324046 6.746132 9.352991 25 6 0 0.940341 7.292941 10.667592 26 6 0 0.255295 6.518281 11.610231 27 6 0 -0.098483 7.045814 12.839116 28 6 0 0.231086 8.369215 13.147879 29 6 0 0.915502 9.152971 12.215268 30 6 0 1.264266 8.615015 10.988359 31 6 0 -0.133002 8.920116 14.420713 32 1 0 4.453408 5.489535 0.491675 33 1 0 5.923028 8.890439 2.394963 34 1 0 0.834129 6.469429 4.670652 35 1 0 -0.580775 10.405289 4.467095 36 1 0 3.631555 8.428666 6.690247 37 1 0 0.555340 4.676030 9.373829 38 1 0 -0.007065 5.490400 11.388543 39 1 0 -0.628974 6.437814 13.562600 40 1 0 1.170697 10.178739 12.454964 41 1 0 1.794251 9.215667 10.260177 42 1 0 5.267052 8.269179 4.807787 43 1 0 5.591562 6.537622 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845210 4.932307 4.201361 0.000000 5 H 3.743086 5.144249 4.308824 0.981443 0.000000 6 N 7.595002 7.067178 4.053255 4.794781 4.071873 7 N 5.583538 6.085057 4.038440 2.738836 1.908598 8 N 5.634111 6.220102 2.973668 2.937338 2.483211 9 N 2.563002 5.666275 5.350784 4.202702 5.167499 10 N 9.353705 11.794701 12.286850 11.747788 12.725957 11 C 6.834693 6.604570 4.507147 4.000560 3.130008 12 C 6.900937 6.808772 3.006540 4.229855 3.724807 13 C 4.674241 6.144632 2.759646 2.414697 2.475884 14 C 3.357899 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484955 2.961192 16 C 3.610634 2.337243 3.599310 2.811522 3.198957 17 C 4.724767 1.343901 3.985051 4.132021 4.411720 18 C 5.649967 2.403536 3.559962 5.048459 5.356461 19 C 5.836468 3.577123 2.341170 4.852806 5.129215 20 C 5.127273 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870407 3.254756 2.401532 3.216553 22 C 1.744046 5.042411 4.680726 2.908289 3.875456 23 C 1.715336 6.066326 7.074344 4.513445 5.440217 24 C 2.543733 6.207692 6.672920 4.945029 5.919851 25 C 3.989909 7.229165 7.722875 6.399290 7.376659 26 C 4.707320 8.081529 9.056300 7.371526 8.335280 27 C 6.081133 9.169122 10.097955 8.701891 9.672217 28 C 6.768956 9.491062 9.988759 9.169087 10.147506 29 C 6.299566 8.783806 8.803219 8.416189 9.385197 30 C 4.983998 7.642666 7.592660 7.032632 8.001065 31 C 8.198772 10.749537 11.244595 10.595277 11.573607 32 H 7.348953 6.905381 5.481851 4.582764 3.631178 33 H 7.407189 7.256788 2.725751 4.921038 4.569535 34 H 3.018604 2.587638 4.476115 2.442738 2.842229 35 H 6.285862 2.669511 4.491255 6.025092 6.380969 36 H 3.735089 5.614763 3.055815 3.328113 4.062448 37 H 2.445280 6.678290 8.109892 5.281859 6.153196 38 H 4.433347 8.068318 9.393100 7.233357 8.164777 39 H 6.777824 9.914740 11.110789 9.496981 10.454729 40 H 7.123268 9.274615 8.944598 9.028395 9.979600 41 H 4.916996 7.244207 6.670709 6.577838 7.518989 42 H 5.272420 6.494231 2.225720 3.351859 3.511357 43 H 4.670726 6.973357 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631722 6.149768 0.000000 10 N 15.705002 14.236691 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204233 14.605611 13 C 3.609086 2.433096 1.453518 4.888173 12.315450 14 C 4.484004 2.892875 2.443153 3.775323 11.368029 15 C 4.972781 3.805776 3.318906 3.609999 10.981120 16 C 5.597734 4.305535 4.239019 4.034935 11.145324 17 C 6.194035 5.264389 5.171963 4.840989 11.401324 18 C 6.469051 5.932653 5.542198 5.118255 11.272101 19 C 5.715798 5.420871 4.766327 5.066562 11.466077 20 C 4.815665 4.329902 3.560371 4.530879 11.476771 21 C 5.798744 4.358209 3.772315 2.408735 9.944349 22 C 7.093827 5.403580 5.045648 1.298928 8.870311 23 C 9.187224 7.245568 7.168488 2.302758 7.767649 24 C 9.313152 7.569958 7.251334 1.377527 6.860949 25 C 10.645089 8.982922 8.578009 2.458231 5.386504 26 C 11.820490 10.043444 9.749969 3.742852 4.826564 27 C 13.055954 11.343386 10.981326 4.878061 3.505847 28 C 13.238235 11.693915 11.181092 5.072015 2.591289 29 C 12.208332 10.805625 10.183193 4.219053 3.506930 30 C 10.880794 9.433907 8.845023 2.834873 4.828224 31 C 14.597868 13.098618 12.548915 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594067 16.202762 33 H 2.148282 3.227062 2.129413 7.348744 14.523526 34 H 5.899905 4.285026 4.496693 4.121352 11.230640 35 H 7.507772 7.015465 6.624486 5.558407 11.031477 36 H 6.055546 4.902426 4.049970 2.562278 9.697840 37 H 10.039425 8.014991 8.054926 3.345665 7.735857 38 H 11.859083 9.958330 9.807030 4.102719 5.627154 39 H 13.963717 12.180900 11.888031 5.843205 3.487288 40 H 12.528791 11.279685 10.551752 4.847799 3.489255 41 H 10.106168 8.806834 8.110782 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117688 43 H 4.151313 2.776756 2.082976 5.066564 12.358646 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731662 4.148056 2.692723 1.563602 0.000000 16 C 5.132445 5.062404 3.899586 2.590132 1.480741 17 C 5.867316 5.754829 4.988122 3.820769 2.452039 18 C 6.439257 5.894791 5.303421 4.366665 2.817584 19 C 5.903437 4.977913 4.498850 3.876074 2.431467 20 C 4.958851 3.928385 3.173278 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618191 2.687878 23 C 8.501736 8.398490 6.064311 4.790499 4.901875 24 C 8.810604 8.385141 6.021590 4.834085 4.744961 25 C 10.213668 9.657646 7.296266 6.185330 5.978912 26 C 11.294006 10.883958 8.493406 7.339849 7.189658 27 C 12.587102 12.074271 9.690154 8.585295 8.363773 28 C 12.906622 12.178418 9.852163 8.844089 8.515873 29 C 11.981616 11.103530 8.848222 7.919876 7.528622 30 C 10.617396 9.800570 7.522724 6.552119 6.202368 31 C 14.303604 13.513952 11.208091 10.236552 9.872003 32 H 1.080547 3.136106 4.464358 4.894641 5.513939 33 H 3.149958 1.079869 2.880973 4.053451 4.430285 34 H 5.197547 5.479513 4.174302 2.767262 2.220008 35 H 7.501005 6.944283 6.341647 5.369186 3.808622 36 H 5.981100 4.911002 2.752456 2.177437 2.208696 37 H 9.265879 9.315645 7.002901 5.730057 5.880672 38 H 11.218141 11.004261 8.612794 7.405091 7.358872 39 H 13.434723 13.015314 10.614159 9.482873 9.297317 40 H 12.413082 11.377942 9.217068 8.392191 7.929558 41 H 9.946228 8.985019 6.792055 5.917246 5.504188 42 H 4.147776 2.668033 1.085340 2.173875 2.900695 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647986 22 C 3.121592 4.174628 4.698648 4.621205 3.882738 23 C 4.785881 5.661890 6.402815 6.682496 6.159556 24 C 4.870213 5.629385 6.069198 6.227921 5.781366 25 C 6.118868 6.704869 6.957901 7.136208 6.837810 26 C 7.170665 7.730445 8.093552 8.394595 8.130058 27 C 8.376585 8.835393 9.065494 9.361885 9.187236 28 C 8.673032 9.045958 9.053629 9.244695 9.142638 29 C 7.833420 8.193685 8.059699 8.123949 8.020970 30 C 6.530052 6.990667 6.953407 6.993814 6.790557 31 C 10.033616 10.335284 10.259540 10.452769 10.419146 32 H 5.683717 6.352591 7.050800 6.664124 5.818023 33 H 5.512084 6.108345 5.997761 4.906465 3.912797 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392222 4.390448 3.713419 2.720269 37 H 5.619679 6.445037 7.273493 7.654800 7.171866 38 H 7.207260 7.828877 8.374202 8.754115 8.438654 39 H 9.225999 9.678006 9.978963 10.341461 10.175428 40 H 8.335911 8.617545 8.306584 8.277459 8.240790 41 H 5.999283 6.448139 6.267715 6.160424 5.941950 42 H 4.300915 5.232547 5.251336 4.240191 2.941507 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049410 9.481289 10.915273 33 H 5.014014 6.460812 8.788439 8.611785 9.788543 34 H 2.958760 3.085243 4.333426 4.716023 6.054151 35 H 4.906554 5.345612 6.812935 6.394509 7.102582 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853245 2.725610 2.737188 2.160209 39 H 8.228350 6.870164 5.066407 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760803 4.149636 6.477905 6.206919 7.349203 43 H 3.054660 4.068436 6.032760 6.077620 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649177 12.782025 11.406998 33 H 11.075717 12.195966 12.177646 11.026451 9.778874 34 H 6.963849 8.241710 8.708399 8.008074 6.685953 35 H 8.175098 9.033793 8.953252 7.990076 7.009717 36 H 6.265376 7.323528 7.298474 6.198985 4.910453 37 H 2.912973 4.248715 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628823 9.735904 9.743104 8.636425 7.371659 43 H 8.471511 9.675041 9.898394 8.962353 7.650809 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464585 4.165145 0.000000 34 H 10.099747 5.614554 6.077577 0.000000 35 H 10.073765 8.081559 6.991993 4.187408 0.000000 36 H 8.612405 6.909140 4.890148 3.967740 5.156856 37 H 6.630016 9.733929 9.761040 5.041217 7.628316 38 H 4.579614 11.774445 11.296493 6.840772 8.508332 39 H 2.672858 14.056276 13.178020 9.011570 9.923275 40 H 2.673562 13.262168 11.200357 8.629471 8.180772 41 H 4.594748 10.787901 8.888992 6.301305 6.373049 42 H 11.045028 5.197813 2.576430 4.786305 6.235072 43 H 11.252532 4.795469 3.548614 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629250 2.244676 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507730 6.336550 4.950243 4.296533 0.000000 41 H 4.091388 4.788405 4.289005 4.949190 2.476574 42 H 2.498788 7.480621 8.879430 10.712785 8.882897 43 H 3.189327 6.905934 8.536019 10.559287 9.376655 41 42 43 41 H 0.000000 42 H 6.533356 0.000000 43 H 6.995645 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965524767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000006 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1734. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2611 2483. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1734. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3313 1215. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001039 0.000000209 -0.000000431 2 9 0.000000585 0.000001961 -0.000000420 3 9 0.000001259 -0.000000288 0.000000624 4 8 -0.000000592 -0.000000166 -0.000000114 5 1 -0.000000544 -0.000000071 -0.000000200 6 7 0.000000754 -0.000000487 0.000000488 7 7 -0.000000134 -0.000000325 0.000000057 8 7 0.000000310 -0.000000629 0.000000252 9 7 -0.000000222 -0.000000194 -0.000000065 10 7 -0.000000419 -0.000000227 -0.000000085 11 6 0.000000219 -0.000000223 0.000000091 12 6 0.000000838 -0.000000666 0.000000539 13 6 0.000000211 -0.000000852 0.000000400 14 6 0.000000030 -0.000000173 0.000000142 15 6 0.000000465 0.000000219 0.000000034 16 6 0.000000295 0.000000855 -0.000000195 17 6 0.000000719 0.000001447 -0.000000154 18 6 0.000001341 0.000001186 0.000000067 19 6 0.000001596 0.000000625 0.000000369 20 6 0.000001228 0.000000337 0.000000285 21 6 0.000000108 -0.000000315 0.000000226 22 6 -0.000000332 -0.000000098 -0.000000144 23 6 -0.000001246 0.000000127 -0.000000424 24 6 -0.000000726 -0.000000046 -0.000000270 25 6 -0.000000667 -0.000000085 -0.000000216 26 6 -0.000001142 0.000000077 -0.000000405 27 6 -0.000001060 -0.000000005 -0.000000458 28 6 -0.000000514 -0.000000155 -0.000000186 29 6 -0.000000050 -0.000000334 0.000000023 30 6 -0.000000113 -0.000000204 0.000000048 31 6 -0.000000490 -0.000000186 -0.000000038 32 1 -0.000000039 0.000000036 -0.000000024 33 1 0.000001207 -0.000000955 0.000000711 34 1 -0.000000178 0.000000936 -0.000000365 35 1 0.000001577 0.000001634 0.000000085 36 1 0.000000390 -0.000000623 0.000000307 37 1 -0.000001629 0.000000308 -0.000000691 38 1 -0.000001540 0.000000224 -0.000000641 39 1 -0.000001438 0.000000142 -0.000000568 40 1 0.000000354 -0.000000430 0.000000272 41 1 0.000000230 -0.000000374 0.000000222 42 1 0.000000621 -0.000001019 0.000000546 43 1 -0.000000220 -0.000001194 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000032 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 87 DE= 8.19D-12 DEPred=-1.42D-11 R=-5.74D-01 Trust test=-5.74D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00090 0.00248 0.00258 0.00421 0.00965 Eigenvalues --- 0.01273 0.01511 0.01563 0.01579 0.01826 Eigenvalues --- 0.01890 0.01959 0.01996 0.02081 0.02118 Eigenvalues --- 0.02140 0.02170 0.02184 0.02203 0.02214 Eigenvalues --- 0.02234 0.02242 0.02274 0.02318 0.02440 Eigenvalues --- 0.02483 0.02541 0.02597 0.02636 0.02857 Eigenvalues --- 0.03467 0.03802 0.04684 0.05297 0.05732 Eigenvalues --- 0.05852 0.05901 0.06699 0.06854 0.07533 Eigenvalues --- 0.08265 0.08470 0.09220 0.10319 0.12473 Eigenvalues --- 0.13154 0.14533 0.15767 0.15879 0.15978 Eigenvalues --- 0.15994 0.16001 0.16010 0.16027 0.16092 Eigenvalues --- 0.16605 0.17669 0.19862 0.20531 0.21128 Eigenvalues --- 0.22048 0.22487 0.22934 0.23007 0.24033 Eigenvalues --- 0.24094 0.24349 0.24388 0.24884 0.25010 Eigenvalues --- 0.25646 0.25869 0.26339 0.27123 0.28728 Eigenvalues --- 0.29484 0.30057 0.30729 0.31991 0.32572 Eigenvalues --- 0.33356 0.34295 0.34419 0.34960 0.35133 Eigenvalues --- 0.35206 0.35356 0.35379 0.35455 0.35474 Eigenvalues --- 0.35498 0.35659 0.35746 0.35842 0.36002 Eigenvalues --- 0.36084 0.36400 0.36820 0.40836 0.42503 Eigenvalues --- 0.42778 0.43930 0.44571 0.46135 0.46386 Eigenvalues --- 0.46915 0.48061 0.48474 0.49328 0.49874 Eigenvalues --- 0.51485 0.51731 0.52373 0.52819 0.53634 Eigenvalues --- 0.54802 0.56350 0.57353 0.59025 0.60988 Eigenvalues --- 0.64943 0.67548 1.32783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.62760051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48594 0.51406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 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-0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R41 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 -0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 -0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 -0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 -0.00000 1.87006 A3 1.79663 0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 -0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 -0.00000 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D37 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 -0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 -0.00000 -0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 -0.00000 -0.00000 -2.56471 D41 2.45216 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 -0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 -0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 -0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 -0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 -0.00000 0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 -0.00000 0.00000 -0.00000 0.29112 D49 -0.27051 -0.00000 -0.00000 0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 -0.00000 0.00000 -0.00000 2.88520 D51 2.30470 -0.00000 -0.00000 0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 -0.00000 0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 -0.00000 0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 0.00000 3.05489 D55 -2.49650 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0.00059 D92 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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=-7.205656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709330 5.285938 7.306050 2 9 0 -1.132018 7.888759 3.767507 3 9 0 3.824118 9.716029 3.925540 4 8 0 3.137201 5.681920 4.877142 5 1 0 3.382473 5.430044 3.960829 6 7 0 5.340646 7.387223 0.975000 7 7 0 4.515215 5.989803 2.530334 8 7 0 5.004575 7.109609 3.115730 9 7 0 2.011230 7.549457 8.469800 10 7 0 -0.426735 9.364335 15.448268 11 6 0 4.736987 6.207075 1.248178 12 6 0 5.486757 7.928401 2.170744 13 6 0 4.929780 7.268104 4.558644 14 6 0 3.523755 6.994317 5.055543 15 6 0 2.376767 8.047390 4.913039 16 6 0 1.038656 7.524821 4.553908 17 6 0 0.082882 8.355058 4.103146 18 6 0 0.275927 9.786752 4.206025 19 6 0 1.551917 10.216172 4.186376 20 6 0 2.586356 9.399774 4.374140 21 6 0 3.027480 7.622829 6.287174 22 6 0 2.277759 6.933949 7.357448 23 6 0 1.070688 5.488965 8.885067 24 6 0 1.324045 6.746132 9.352990 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255320 6.518271 11.610242 27 6 0 -0.098460 7.045804 12.839127 28 6 0 0.231084 8.369214 13.147878 29 6 0 0.915475 9.152979 12.215257 30 6 0 1.264241 8.615023 10.988348 31 6 0 -0.133005 8.920115 14.420712 32 1 0 4.453398 5.489538 0.491672 33 1 0 5.923039 8.890430 2.394966 34 1 0 0.834127 6.469435 4.670650 35 1 0 -0.580765 10.405300 4.467099 36 1 0 3.631557 8.428663 6.690248 37 1 0 0.555331 4.676032 9.373826 38 1 0 -0.007018 5.490382 11.388564 39 1 0 -0.628931 6.437796 13.562619 40 1 0 1.170651 10.178754 12.454945 41 1 0 1.794207 9.215682 10.260159 42 1 0 5.267056 8.269170 4.807789 43 1 0 5.591559 6.537613 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144248 4.308824 0.981443 0.000000 6 N 7.595002 7.067178 4.053256 4.794783 4.071874 7 N 5.583537 6.085053 4.038437 2.738836 1.908599 8 N 5.634111 6.220102 2.973667 2.937338 2.483213 9 N 2.563002 5.666276 5.350784 4.202701 5.167498 10 N 9.353705 11.794698 12.286850 11.747787 12.725956 11 C 6.834693 6.604567 4.507145 4.000561 3.130010 12 C 6.900938 6.808774 3.006542 4.229856 3.724809 13 C 4.674241 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961191 16 C 3.610635 2.337243 3.599310 2.811522 3.198955 17 C 4.724767 1.343901 3.985051 4.132021 4.411719 18 C 5.649967 2.403536 3.559962 5.048459 5.356459 19 C 5.836468 3.577123 2.341170 4.852806 5.129213 20 C 5.127273 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042412 4.680725 2.908288 3.875455 23 C 1.715336 6.066328 7.074345 4.513443 5.440216 24 C 2.543732 6.207694 6.672921 4.945027 5.919850 25 C 3.989908 7.229166 7.722875 6.399289 7.376657 26 C 4.707320 8.081549 9.056303 7.371523 8.335277 27 C 6.081132 9.169138 10.097957 8.701889 9.672215 28 C 6.768956 9.491061 9.988760 9.169086 10.147505 29 C 6.299566 8.783789 8.803217 8.416189 9.385196 30 C 4.983998 7.642648 7.592657 7.032632 8.001064 31 C 8.198772 10.749535 11.244596 10.595276 11.573606 32 H 7.348953 6.905377 5.481849 4.582765 3.631180 33 H 7.407190 7.256793 2.725755 4.921039 4.569537 34 H 3.018606 2.587638 4.476115 2.442738 2.842226 35 H 6.285861 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055814 3.328113 4.062448 37 H 2.445280 6.678291 8.109892 5.281858 6.153195 38 H 4.433347 8.068354 9.393105 7.233354 8.164774 39 H 6.777823 9.914767 11.110794 9.496978 10.454726 40 H 7.123268 9.274585 8.944593 9.028396 9.979600 41 H 4.916996 7.244173 6.670703 6.577840 7.518990 42 H 5.272419 6.494232 2.225721 3.351859 3.511358 43 H 4.670725 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149768 0.000000 10 N 15.705003 14.236690 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204234 14.605613 13 C 3.609086 2.433097 1.453518 4.888173 12.315451 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972781 3.805773 3.318905 3.610000 10.981120 16 C 5.597735 4.305531 4.239018 4.034936 11.145324 17 C 6.194036 5.264384 5.171962 4.840990 11.401322 18 C 6.469052 5.932649 5.542197 5.118255 11.272098 19 C 5.715799 5.420868 4.766326 5.066562 11.466076 20 C 4.815665 4.329899 3.560370 4.530880 11.476771 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578009 2.458231 5.386504 26 C 11.820490 10.043442 9.749966 3.742852 4.826564 27 C 13.055954 11.343383 10.981324 4.878061 3.505847 28 C 13.238236 11.693914 11.181092 5.072015 2.591290 29 C 12.208333 10.805626 10.183196 4.219053 3.506930 30 C 10.880796 9.433908 8.845026 2.834874 4.828224 31 C 14.597870 13.098618 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523529 34 H 5.899905 4.285022 4.496692 4.121354 11.230639 35 H 7.507773 7.015461 6.624485 5.558407 11.031473 36 H 6.055546 4.902425 4.049971 2.562278 9.697841 37 H 10.039426 8.014990 8.054926 3.345665 7.735856 38 H 11.859082 9.958326 9.807025 4.102718 5.627155 39 H 13.963717 12.180897 11.888028 5.843205 3.487289 40 H 12.528793 11.279687 10.551757 4.847799 3.489255 41 H 10.106170 8.806837 8.110787 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117690 43 H 4.151313 2.776757 2.082976 5.066565 12.358648 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731660 4.148057 2.692723 1.563602 0.000000 16 C 5.132442 5.062405 3.899586 2.590132 1.480741 17 C 5.867313 5.754831 4.988123 3.820769 2.452039 18 C 6.439255 5.894793 5.303421 4.366664 2.817584 19 C 5.903435 4.977915 4.498850 3.876074 2.431467 20 C 4.958849 3.928386 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790499 4.901876 24 C 8.810604 8.385141 6.021589 4.834085 4.744962 25 C 10.213667 9.657647 7.296266 6.185330 5.978913 26 C 11.294006 10.883957 8.493401 7.339848 7.189664 27 C 12.587101 12.074271 9.690150 8.585294 8.363778 28 C 12.906622 12.178419 9.852164 8.844089 8.515874 29 C 11.981616 11.103533 8.848227 7.919877 7.528618 30 C 10.617396 9.800574 7.522730 6.552120 6.202363 31 C 14.303604 13.513954 11.208092 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430288 34 H 5.197545 5.479514 4.174302 2.767262 2.220008 35 H 7.501002 6.944285 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002901 5.730057 5.880672 38 H 11.218140 11.004258 8.612786 7.405088 7.358882 39 H 13.434722 13.015312 10.614153 9.482872 9.297324 40 H 12.413083 11.377946 9.217077 8.392193 7.929551 41 H 9.946229 8.985024 6.792065 5.917248 5.504178 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649119 2.647985 22 C 3.121593 4.174628 4.698647 4.621205 3.882738 23 C 4.785882 5.661892 6.402816 6.682497 6.159557 24 C 4.870215 5.629387 6.069199 6.227922 5.781367 25 C 6.118870 6.704871 6.957902 7.136209 6.837811 26 C 7.170677 7.730460 8.093567 8.394607 8.130065 27 C 8.376594 8.835406 9.065507 9.361895 9.187242 28 C 8.673032 9.045958 9.053628 9.244695 9.142639 29 C 7.833411 8.193670 8.059683 8.123938 8.020964 30 C 6.530042 6.990651 6.953390 6.993802 6.790550 31 C 10.033616 10.335283 10.259538 10.452768 10.419146 32 H 5.683714 6.352587 7.050796 6.664120 5.818019 33 H 5.512088 6.108349 5.997766 4.906470 3.912801 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619680 6.445037 7.273493 7.654800 7.171866 38 H 7.207280 7.828906 8.374230 8.754135 8.438666 39 H 9.226014 9.678027 9.978984 10.341477 10.175437 40 H 8.335896 8.617520 8.306557 8.277439 8.240779 41 H 5.999263 6.448109 6.267682 6.160400 5.941936 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345653 9.049409 9.481289 10.915273 33 H 5.014016 6.460814 8.788441 8.611786 9.788545 34 H 2.958761 3.085244 4.333428 4.716025 6.054152 35 H 4.906553 5.345611 6.812936 6.394510 7.102582 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349203 43 H 3.054661 4.068436 6.032759 6.077619 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782024 11.406997 33 H 11.075716 12.195966 12.177649 11.026456 9.778879 34 H 6.963860 8.241719 8.708400 8.008066 6.685945 35 H 8.175117 9.033808 8.953250 7.990056 7.009696 36 H 6.265374 7.323526 7.298475 6.198988 4.910456 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735901 9.743106 8.636432 7.371666 43 H 8.471503 9.675035 9.898396 8.962362 7.650819 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099747 5.614551 6.077580 0.000000 35 H 10.073762 8.081555 6.991998 4.187408 0.000000 36 H 8.612406 6.909140 4.890150 3.967740 5.156854 37 H 6.630016 9.733929 9.761041 5.041219 7.628316 38 H 4.579614 11.774445 11.296491 6.840792 8.508366 39 H 2.672859 14.056276 13.178019 9.011584 9.923301 40 H 2.673562 13.262167 11.200364 8.629458 8.180738 41 H 4.594748 10.787899 8.888999 6.301288 6.373008 42 H 11.045030 5.197813 2.576430 4.786305 6.235073 43 H 11.252534 4.795469 3.548613 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629245 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507735 6.336550 4.950243 4.296534 0.000000 41 H 4.091396 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879421 10.712779 8.882907 43 H 3.189329 6.905934 8.536003 10.559276 9.376670 41 42 43 41 H 0.000000 42 H 6.533368 0.000000 43 H 6.995664 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966000249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000018 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2034 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3275 1783. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001054 0.000000115 -0.000000444 2 9 0.000000552 0.000001951 -0.000000421 3 9 0.000001434 -0.000000220 0.000000541 4 8 -0.000000556 -0.000000098 -0.000000167 5 1 -0.000000528 -0.000000067 -0.000000191 6 7 0.000000727 -0.000000482 0.000000354 7 7 -0.000000060 -0.000000295 0.000000076 8 7 0.000000298 -0.000000686 0.000000401 9 7 -0.000000285 -0.000000192 -0.000000017 10 7 -0.000000392 -0.000000276 -0.000000166 11 6 0.000000206 -0.000000207 0.000000120 12 6 0.000000796 -0.000000705 0.000000538 13 6 0.000000188 -0.000000846 0.000000324 14 6 0.000000006 -0.000000248 0.000000108 15 6 0.000000435 0.000000115 0.000000116 16 6 0.000000290 0.000000894 -0.000000184 17 6 0.000000828 0.000001397 -0.000000144 18 6 0.000001356 0.000001263 0.000000099 19 6 0.000001413 0.000000765 0.000000321 20 6 0.000001156 0.000000184 0.000000389 21 6 0.000000108 -0.000000281 0.000000099 22 6 -0.000000358 -0.000000128 -0.000000061 23 6 -0.000001191 0.000000172 -0.000000481 24 6 -0.000000707 0.000000017 -0.000000255 25 6 -0.000000666 -0.000000070 -0.000000213 26 6 -0.000001126 0.000000108 -0.000000511 27 6 -0.000001140 -0.000000117 -0.000000468 28 6 -0.000000501 -0.000000201 -0.000000250 29 6 0.000000059 -0.000000229 -0.000000032 30 6 -0.000000099 -0.000000327 0.000000010 31 6 -0.000000569 -0.000000046 0.000000240 32 1 -0.000000021 0.000000030 -0.000000012 33 1 0.000001214 -0.000000907 0.000000740 34 1 -0.000000175 0.000000967 -0.000000366 35 1 0.000001612 0.000001590 0.000000060 36 1 0.000000408 -0.000000611 0.000000346 37 1 -0.000001626 0.000000310 -0.000000696 38 1 -0.000001593 0.000000261 -0.000000651 39 1 -0.000001492 0.000000174 -0.000000560 40 1 0.000000392 -0.000000447 0.000000321 41 1 0.000000274 -0.000000393 0.000000239 42 1 0.000000596 -0.000001031 0.000000549 43 1 -0.000000208 -0.000001201 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000648 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 0.000000051 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 88 DE= 6.82D-12 DEPred=-7.21D-12 R=-9.47D-01 Trust test=-9.47D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00041 0.00234 0.00382 0.00515 0.01004 Eigenvalues --- 0.01278 0.01543 0.01568 0.01622 0.01827 Eigenvalues --- 0.01891 0.01964 0.01992 0.02082 0.02118 Eigenvalues --- 0.02142 0.02173 0.02183 0.02213 0.02222 Eigenvalues --- 0.02234 0.02246 0.02290 0.02319 0.02448 Eigenvalues --- 0.02491 0.02546 0.02602 0.02641 0.02915 Eigenvalues --- 0.03495 0.03862 0.04223 0.05320 0.05714 Eigenvalues --- 0.05855 0.05907 0.06700 0.06801 0.07521 Eigenvalues --- 0.08368 0.08426 0.09222 0.10421 0.12504 Eigenvalues --- 0.13189 0.14363 0.15801 0.15882 0.15978 Eigenvalues --- 0.16001 0.16006 0.16011 0.16034 0.16103 Eigenvalues --- 0.16680 0.17693 0.20005 0.20548 0.21140 Eigenvalues --- 0.22061 0.22532 0.22936 0.23039 0.24035 Eigenvalues --- 0.24077 0.24345 0.24449 0.24891 0.25011 Eigenvalues --- 0.25628 0.25841 0.26361 0.27265 0.28698 Eigenvalues --- 0.29624 0.30018 0.30991 0.32114 0.32681 Eigenvalues --- 0.33365 0.34303 0.34413 0.34955 0.35103 Eigenvalues --- 0.35209 0.35369 0.35381 0.35472 0.35476 Eigenvalues --- 0.35510 0.35682 0.35744 0.35845 0.36006 Eigenvalues --- 0.36053 0.36383 0.36810 0.40962 0.42596 Eigenvalues --- 0.42785 0.44152 0.44851 0.46122 0.46459 Eigenvalues --- 0.46908 0.48100 0.48476 0.49620 0.50096 Eigenvalues --- 0.51529 0.51843 0.52339 0.52882 0.53701 Eigenvalues --- 0.54834 0.56368 0.57490 0.59019 0.61206 Eigenvalues --- 0.64961 0.67558 1.31793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.24899417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26931 0.73069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 -0.00000 0.00000 -0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 -0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 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1.79663 -0.00000 -0.00000 0.00000 -0.00000 1.79663 A4 1.79575 0.00000 -0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 -0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 -0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 0.00000 1.90623 A21 1.97056 0.00000 0.00000 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0.00000 -0.00000 0.00155 D91 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000011 0.000004 NO Predicted change in Energy=-1.498112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709335 5.285938 7.306052 2 9 0 -1.132020 7.888748 3.767508 3 9 0 3.824111 9.716030 3.925535 4 8 0 3.137205 5.681921 4.877144 5 1 0 3.382477 5.430045 3.960831 6 7 0 5.340649 7.387223 0.975000 7 7 0 4.515216 5.989806 2.530335 8 7 0 5.004575 7.109612 3.115730 9 7 0 2.011229 7.549459 8.469799 10 7 0 -0.426732 9.364334 15.448269 11 6 0 4.736990 6.207076 1.248178 12 6 0 5.486759 7.928403 2.170743 13 6 0 4.929780 7.268109 4.558644 14 6 0 3.523755 6.994319 5.055543 15 6 0 2.376765 8.047389 4.913038 16 6 0 1.038655 7.524816 4.553908 17 6 0 0.082879 8.355051 4.103145 18 6 0 0.275921 9.786745 4.206023 19 6 0 1.551909 10.216168 4.186373 20 6 0 2.586351 9.399773 4.374137 21 6 0 3.027479 7.622831 6.287174 22 6 0 2.277759 6.933951 7.357449 23 6 0 1.070692 5.488965 8.885069 24 6 0 1.324046 6.746133 9.352990 25 6 0 0.940341 7.292941 10.667592 26 6 0 0.255303 6.518278 11.610234 27 6 0 -0.098476 7.045810 12.839119 28 6 0 0.231086 8.369214 13.147879 29 6 0 0.915494 9.152973 12.215265 30 6 0 1.264259 8.615018 10.988356 31 6 0 -0.133003 8.920115 14.420714 32 1 0 4.453401 5.489538 0.491674 33 1 0 5.923041 8.890432 2.394965 34 1 0 0.834128 6.469430 4.670650 35 1 0 -0.580773 10.405292 4.467098 36 1 0 3.631554 8.428667 6.690246 37 1 0 0.555340 4.676031 9.373829 38 1 0 -0.007051 5.490394 11.388549 39 1 0 -0.628961 6.437807 13.562605 40 1 0 1.170683 10.178744 12.454960 41 1 0 1.794238 9.215672 10.260173 42 1 0 5.267053 8.269177 4.807788 43 1 0 5.591560 6.537620 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144247 4.308823 0.981443 0.000000 6 N 7.595003 7.067183 4.053256 4.794784 4.071876 7 N 5.583536 6.085051 4.038435 2.738836 1.908599 8 N 5.634110 6.220102 2.973667 2.937338 2.483213 9 N 2.563002 5.666275 5.350785 4.202701 5.167498 10 N 9.353705 11.794701 12.286853 11.747787 12.725956 11 C 6.834692 6.604568 4.507143 4.000561 3.130010 12 C 6.900938 6.808778 3.006543 4.229857 3.724810 13 C 4.674240 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961190 16 C 3.610635 2.337243 3.599310 2.811522 3.198954 17 C 4.724767 1.343901 3.985050 4.132022 4.411718 18 C 5.649967 2.403536 3.559962 5.048459 5.356459 19 C 5.836467 3.577123 2.341170 4.852806 5.129213 20 C 5.127273 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908287 3.875455 23 C 1.715336 6.066328 7.074345 4.513443 5.440215 24 C 2.543732 6.207693 6.672922 4.945027 5.919849 25 C 3.989908 7.229166 7.722877 6.399288 7.376657 26 C 4.707320 8.081535 9.056302 7.371523 8.335277 27 C 6.081132 9.169127 10.097958 8.701889 9.672215 28 C 6.768956 9.491063 9.988762 9.169086 10.147504 29 C 6.299566 8.783803 8.803222 8.416188 9.385195 30 C 4.983998 7.642662 7.592662 7.032631 8.001064 31 C 8.198772 10.749537 11.244599 10.595276 11.573605 32 H 7.348952 6.905377 5.481846 4.582765 3.631180 33 H 7.407191 7.256799 2.725760 4.921041 4.569538 34 H 3.018606 2.587638 4.476115 2.442738 2.842225 35 H 6.285860 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281857 6.153194 38 H 4.433347 8.068328 9.393102 7.233354 8.164774 39 H 6.777823 9.914748 11.110793 9.496979 10.454726 40 H 7.123268 9.274608 8.944600 9.028395 9.979599 41 H 4.916996 7.244198 6.670710 6.577838 7.518988 42 H 5.272419 6.494232 2.225722 3.351859 3.511358 43 H 4.670724 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705005 14.236689 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605614 13 C 3.609086 2.433097 1.453518 4.888173 12.315451 14 C 4.484006 2.892873 2.443153 3.775323 11.368029 15 C 4.972783 3.805771 3.318905 3.610000 10.981122 16 C 5.597737 4.305529 4.239018 4.034936 11.145326 17 C 6.194040 5.264383 5.171963 4.840989 11.401324 18 C 6.469056 5.932647 5.542198 5.118254 11.272101 19 C 5.715802 5.420866 4.766327 5.066562 11.466078 20 C 4.815667 4.329896 3.560370 4.530880 11.476774 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982920 8.578009 2.458231 5.386504 26 C 11.820492 10.043442 9.749968 3.742852 4.826564 27 C 13.055956 11.343383 10.981325 4.878061 3.505847 28 C 13.238238 11.693913 11.181092 5.072015 2.591290 29 C 12.208335 10.805624 10.183195 4.219053 3.506930 30 C 10.880797 9.433906 8.845025 2.834874 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348748 14.523531 34 H 5.899907 4.285020 4.496692 4.121354 11.230642 35 H 7.507777 7.015459 6.624486 5.558405 11.031476 36 H 6.055547 4.902425 4.049971 2.562278 9.697841 37 H 10.039426 8.014988 8.054925 3.345665 7.735857 38 H 11.859083 9.958326 9.807028 4.102719 5.627155 39 H 13.963719 12.180897 11.888030 5.843205 3.487289 40 H 12.528794 11.279685 10.551754 4.847799 3.489255 41 H 10.106171 8.806834 8.110784 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117690 43 H 4.151312 2.776758 2.082976 5.066565 12.358647 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731660 4.148059 2.692723 1.563602 0.000000 16 C 5.132442 5.062408 3.899586 2.590132 1.480741 17 C 5.867314 5.754835 4.988123 3.820769 2.452039 18 C 6.439256 5.894797 5.303421 4.366664 2.817584 19 C 5.903435 4.977919 4.498850 3.876073 2.431467 20 C 4.958848 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790498 4.901876 24 C 8.810604 8.385143 6.021589 4.834085 4.744962 25 C 10.213667 9.657648 7.296266 6.185330 5.978913 26 C 11.294006 10.883959 8.493404 7.339848 7.189661 27 C 12.587101 12.074273 9.690152 8.585294 8.363776 28 C 12.906622 12.178421 9.852163 8.844089 8.515875 29 C 11.981616 11.103534 8.848224 7.919876 7.528622 30 C 10.617396 9.800574 7.522726 6.552119 6.202368 31 C 14.303604 13.513955 11.208092 10.236552 9.872005 32 H 1.080547 3.136106 4.464358 4.894641 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430292 34 H 5.197544 5.479517 4.174302 2.767262 2.220008 35 H 7.501003 6.944290 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880672 38 H 11.218140 11.004261 8.612791 7.405089 7.358875 39 H 13.434722 13.015315 10.614157 9.482872 9.297320 40 H 12.413083 11.377946 9.217072 8.392192 7.929558 41 H 9.946229 8.985023 6.792059 5.917247 5.504187 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121593 4.174627 4.698646 4.621204 3.882738 23 C 4.785882 5.661891 6.402815 6.682496 6.159557 24 C 4.870214 5.629386 6.069198 6.227921 5.781367 25 C 6.118870 6.704870 6.957902 7.136209 6.837812 26 C 7.170669 7.730449 8.093556 8.394599 8.130062 27 C 8.376589 8.835397 9.065498 9.361889 9.187239 28 C 8.673034 9.045959 9.053629 9.244696 9.142641 29 C 7.833419 8.193682 8.059695 8.123947 8.020970 30 C 6.530051 6.990663 6.953402 6.993812 6.790557 31 C 10.033618 10.335285 10.259541 10.452771 10.419149 32 H 5.683713 6.352586 7.050796 6.664119 5.818018 33 H 5.512093 6.108355 5.997773 4.906477 3.912806 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619681 6.445038 7.273493 7.654801 7.171867 38 H 7.207266 7.828885 8.374209 8.754121 8.438658 39 H 9.226004 9.678012 9.978969 10.341467 10.175432 40 H 8.335909 8.617539 8.306577 8.277455 8.240789 41 H 5.999280 6.448132 6.267706 6.160419 5.941949 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014018 6.460816 8.788442 8.611788 9.788547 34 H 2.958761 3.085245 4.333428 4.716025 6.054153 35 H 4.906551 5.345610 6.812934 6.394508 7.102581 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349203 43 H 3.054660 4.068436 6.032758 6.077619 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406998 33 H 11.075719 12.195969 12.177651 11.026457 9.778879 34 H 6.963853 8.241714 8.708401 8.008074 6.685953 35 H 8.175102 9.033796 8.953251 7.990070 7.009710 36 H 6.265376 7.323528 7.298475 6.198987 4.910454 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628822 9.735904 9.743105 8.636428 7.371662 43 H 8.471508 9.675038 9.898394 8.962356 7.650812 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099749 5.614549 6.077584 0.000000 35 H 10.073764 8.081555 6.992005 4.187408 0.000000 36 H 8.612406 6.909140 4.890152 3.967741 5.156853 37 H 6.630016 9.733928 9.761042 5.041220 7.628315 38 H 4.579614 11.774443 11.296495 6.840779 8.508341 39 H 2.672859 14.056275 13.178023 9.011575 9.923281 40 H 2.673562 13.262168 11.200364 8.629470 8.180762 41 H 4.594748 10.787900 8.888998 6.301303 6.373036 42 H 11.045029 5.197813 2.576430 4.786305 6.235073 43 H 11.252532 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629248 2.244675 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507732 6.336550 4.950243 4.296534 0.000000 41 H 4.091391 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879427 10.712783 8.882901 43 H 3.189329 6.905933 8.536013 10.559283 9.376660 41 42 43 41 H 0.000000 42 H 6.533361 0.000000 43 H 6.995651 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965465260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000014 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1679 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1857 240. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001074 0.000000136 -0.000000434 2 9 0.000000593 0.000001977 -0.000000413 3 9 0.000001313 -0.000000275 0.000000592 4 8 -0.000000560 -0.000000104 -0.000000173 5 1 -0.000000536 -0.000000056 -0.000000180 6 7 0.000000727 -0.000000432 0.000000457 7 7 -0.000000095 -0.000000371 0.000000081 8 7 0.000000338 -0.000000620 0.000000341 9 7 -0.000000225 -0.000000179 -0.000000018 10 7 -0.000000434 -0.000000207 -0.000000021 11 6 0.000000190 -0.000000197 0.000000115 12 6 0.000000826 -0.000000693 0.000000468 13 6 0.000000206 -0.000000839 0.000000335 14 6 0.000000009 -0.000000322 0.000000064 15 6 0.000000495 0.000000298 0.000000093 16 6 0.000000331 0.000000860 -0.000000145 17 6 0.000000652 0.000001324 -0.000000177 18 6 0.000001334 0.000001299 0.000000068 19 6 0.000001637 0.000000666 0.000000357 20 6 0.000001174 0.000000239 0.000000338 21 6 0.000000083 -0.000000259 0.000000127 22 6 -0.000000360 -0.000000134 -0.000000087 23 6 -0.000001206 0.000000154 -0.000000495 24 6 -0.000000721 -0.000000032 -0.000000252 25 6 -0.000000659 -0.000000071 -0.000000220 26 6 -0.000001135 0.000000080 -0.000000422 27 6 -0.000001063 0.000000029 -0.000000404 28 6 -0.000000528 -0.000000147 -0.000000160 29 6 -0.000000070 -0.000000307 0.000000071 30 6 -0.000000127 -0.000000243 0.000000050 31 6 -0.000000454 -0.000000235 -0.000000173 32 1 -0.000000019 0.000000020 -0.000000007 33 1 0.000001207 -0.000000935 0.000000743 34 1 -0.000000181 0.000000939 -0.000000363 35 1 0.000001560 0.000001614 0.000000074 36 1 0.000000407 -0.000000615 0.000000344 37 1 -0.000001632 0.000000318 -0.000000698 38 1 -0.000001548 0.000000237 -0.000000638 39 1 -0.000001433 0.000000157 -0.000000576 40 1 0.000000353 -0.000000455 0.000000276 41 1 0.000000236 -0.000000374 0.000000207 42 1 0.000000593 -0.000001034 0.000000541 43 1 -0.000000203 -0.000001211 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 89 DE= -4.18D-11 DEPred=-1.50D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00059 0.00257 0.00301 0.00424 0.00967 Eigenvalues --- 0.01268 0.01515 0.01562 0.01584 0.01827 Eigenvalues --- 0.01888 0.01959 0.01997 0.02082 0.02118 Eigenvalues --- 0.02142 0.02171 0.02184 0.02204 0.02215 Eigenvalues --- 0.02234 0.02242 0.02273 0.02322 0.02439 Eigenvalues --- 0.02492 0.02542 0.02599 0.02639 0.02849 Eigenvalues --- 0.03424 0.03815 0.04744 0.05299 0.05724 Eigenvalues --- 0.05853 0.05908 0.06699 0.06846 0.07532 Eigenvalues --- 0.08252 0.08496 0.09214 0.10346 0.12567 Eigenvalues --- 0.13108 0.14530 0.15771 0.15880 0.15978 Eigenvalues --- 0.15996 0.16001 0.16010 0.16029 0.16097 Eigenvalues --- 0.16619 0.17695 0.19928 0.20560 0.21134 Eigenvalues --- 0.22049 0.22472 0.22929 0.23033 0.24038 Eigenvalues --- 0.24080 0.24349 0.24432 0.24866 0.25011 Eigenvalues --- 0.25667 0.25887 0.26323 0.26989 0.28738 Eigenvalues --- 0.29596 0.30050 0.30649 0.31998 0.32583 Eigenvalues --- 0.33354 0.34310 0.34435 0.34954 0.35115 Eigenvalues --- 0.35189 0.35356 0.35376 0.35454 0.35474 Eigenvalues --- 0.35497 0.35656 0.35740 0.35844 0.36005 Eigenvalues --- 0.36076 0.36411 0.36792 0.40880 0.42510 Eigenvalues --- 0.42773 0.43976 0.44644 0.46138 0.46431 Eigenvalues --- 0.46905 0.48027 0.48478 0.49292 0.49846 Eigenvalues --- 0.51393 0.51776 0.52398 0.52721 0.53558 Eigenvalues --- 0.54951 0.56358 0.57303 0.59051 0.61056 Eigenvalues --- 0.64947 0.67569 1.33919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.17319357D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79147 0.20853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 -0.00000 0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 -0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 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A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 -0.00000 0.00000 0.00000 0.01004 D2 3.12702 -0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 0.00000 -0.00000 0.00000 0.00000 -0.00877 D4 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D5 -0.81120 0.00000 0.00000 0.00000 0.00000 -0.81120 D6 1.74057 -0.00000 0.00000 0.00000 0.00000 1.74057 D7 2.96188 -0.00000 0.00000 0.00000 0.00000 2.96188 D8 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 -0.00000 -0.00000 -0.00000 -0.00000 3.12700 D14 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 0.00000 -0.00000 0.00000 -0.00000 -0.00558 D17 3.13232 0.00000 -0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 0.00000 0.00000 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0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D92 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D104 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.102141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709335 5.285937 7.306052 2 9 0 -1.132020 7.888752 3.767510 3 9 0 3.824113 9.716029 3.925537 4 8 0 3.137204 5.681921 4.877143 5 1 0 3.382476 5.430045 3.960830 6 7 0 5.340645 7.387224 0.974999 7 7 0 4.515216 5.989804 2.530334 8 7 0 5.004575 7.109611 3.115729 9 7 0 2.011229 7.549459 8.469799 10 7 0 -0.426735 9.364334 15.448268 11 6 0 4.736988 6.207075 1.248178 12 6 0 5.486756 7.928403 2.170742 13 6 0 4.929780 7.268107 4.558643 14 6 0 3.523755 6.994318 5.055543 15 6 0 2.376766 8.047390 4.913039 16 6 0 1.038656 7.524818 4.553910 17 6 0 0.082880 8.355053 4.103147 18 6 0 0.275923 9.786748 4.206024 19 6 0 1.551912 10.216169 4.186374 20 6 0 2.586353 9.399774 4.374138 21 6 0 3.027480 7.622830 6.287174 22 6 0 2.277760 6.933950 7.357449 23 6 0 1.070693 5.488965 8.885069 24 6 0 1.324046 6.746132 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255307 6.518276 11.610236 27 6 0 -0.098473 7.045809 12.839120 28 6 0 0.231084 8.369214 13.147878 29 6 0 0.915489 9.152975 12.215263 30 6 0 1.264255 8.615019 10.988354 31 6 0 -0.133005 8.920115 14.420712 32 1 0 4.453400 5.489537 0.491673 33 1 0 5.923037 8.890433 2.394964 34 1 0 0.834128 6.469432 4.670652 35 1 0 -0.580770 10.405295 4.467099 36 1 0 3.631556 8.428665 6.690247 37 1 0 0.555339 4.676030 9.373829 38 1 0 -0.007043 5.490391 11.388552 39 1 0 -0.628955 6.437805 13.562607 40 1 0 1.170675 10.178746 12.454956 41 1 0 1.794231 9.215674 10.260169 42 1 0 5.267055 8.269175 4.807788 43 1 0 5.591560 6.537618 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308823 0.981443 0.000000 6 N 7.595002 7.067180 4.053255 4.794783 4.071874 7 N 5.583536 6.085054 4.038436 2.738836 1.908599 8 N 5.634110 6.220102 2.973667 2.937338 2.483212 9 N 2.563002 5.666274 5.350785 4.202701 5.167498 10 N 9.353705 11.794697 12.286852 11.747787 12.725956 11 C 6.834692 6.604568 4.507144 4.000561 3.130010 12 C 6.900937 6.808776 3.006542 4.229856 3.724808 13 C 4.674240 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961191 16 C 3.610635 2.337243 3.599310 2.811522 3.198955 17 C 4.724768 1.343901 3.985051 4.132021 4.411719 18 C 5.649968 2.403536 3.559962 5.048459 5.356459 19 C 5.836468 3.577123 2.341170 4.852806 5.129213 20 C 5.127273 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066327 7.074345 4.513443 5.440216 24 C 2.543732 6.207692 6.672921 4.945027 5.919850 25 C 3.989908 7.229164 7.722876 6.399288 7.376657 26 C 4.707320 8.081536 9.056302 7.371523 8.335278 27 C 6.081132 9.169127 10.097957 8.701890 9.672215 28 C 6.768956 9.491060 9.988761 9.169086 10.147505 29 C 6.299566 8.783797 8.803220 8.416189 9.385196 30 C 4.983998 7.642656 7.592661 7.032631 8.001064 31 C 8.198772 10.749533 11.244598 10.595277 11.573606 32 H 7.348952 6.905378 5.481848 4.582764 3.631179 33 H 7.407189 7.256794 2.725755 4.921039 4.569537 34 H 3.018606 2.587638 4.476115 2.442738 2.842227 35 H 6.285862 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281858 6.153194 38 H 4.433347 8.068332 9.393103 7.233354 8.164774 39 H 6.777823 9.914750 11.110793 9.496979 10.454726 40 H 7.123268 9.274600 8.944598 9.028395 9.979600 41 H 4.916996 7.244190 6.670708 6.577839 7.518989 42 H 5.272419 6.494232 2.225721 3.351859 3.511358 43 H 4.670724 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149768 0.000000 10 N 15.705004 14.236690 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888173 12.315452 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972782 3.805773 3.318905 3.609999 10.981121 16 C 5.597736 4.305531 4.239018 4.034935 11.145323 17 C 6.194037 5.264385 5.171963 4.840988 11.401321 18 C 6.469053 5.932649 5.542198 5.118254 11.272099 19 C 5.715800 5.420867 4.766326 5.066562 11.466077 20 C 4.815665 4.329898 3.560370 4.530880 11.476772 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820491 10.043442 9.749968 3.742852 4.826564 27 C 13.055955 11.343384 10.981325 4.878061 3.505847 28 C 13.238237 11.693914 11.181092 5.072015 2.591290 29 C 12.208334 10.805625 10.183196 4.219053 3.506930 30 C 10.880796 9.433907 8.845025 2.834874 4.828224 31 C 14.597870 13.098618 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523530 34 H 5.899906 4.285022 4.496693 4.121352 11.230638 35 H 7.507774 7.015461 6.624486 5.558406 11.031474 36 H 6.055547 4.902425 4.049971 2.562278 9.697842 37 H 10.039426 8.014989 8.054925 3.345665 7.735857 38 H 11.859082 9.958327 9.807027 4.102719 5.627155 39 H 13.963718 12.180897 11.888030 5.843205 3.487289 40 H 12.528793 11.279686 10.551755 4.847799 3.489255 41 H 10.106170 8.806836 8.110785 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151312 2.776757 2.082976 5.066565 12.358648 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148058 2.692723 1.563602 0.000000 16 C 5.132443 5.062407 3.899586 2.590132 1.480741 17 C 5.867315 5.754832 4.988123 3.820769 2.452039 18 C 6.439255 5.894794 5.303421 4.366664 2.817584 19 C 5.903435 4.977916 4.498850 3.876073 2.431467 20 C 4.958849 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790498 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744962 25 C 10.213667 9.657648 7.296266 6.185330 5.978913 26 C 11.294005 10.883959 8.493404 7.339848 7.189661 27 C 12.587101 12.074272 9.690153 8.585294 8.363776 28 C 12.906622 12.178420 9.852164 8.844090 8.515874 29 C 11.981616 11.103533 8.848225 7.919877 7.528620 30 C 10.617396 9.800574 7.522728 6.552119 6.202366 31 C 14.303604 13.513955 11.208093 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430289 34 H 5.197546 5.479516 4.174302 2.767262 2.220008 35 H 7.501003 6.944287 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002900 5.730056 5.880672 38 H 11.218140 11.004260 8.612790 7.405089 7.358876 39 H 13.434722 13.015314 10.614156 9.482872 9.297320 40 H 12.413083 11.377946 9.217074 8.392192 7.929555 41 H 9.946229 8.985023 6.792061 5.917248 5.504184 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121592 4.174627 4.698647 4.621205 3.882738 23 C 4.785882 5.661891 6.402816 6.682497 6.159557 24 C 4.870213 5.629385 6.069198 6.227921 5.781367 25 C 6.118868 6.704869 6.957901 7.136209 6.837811 26 C 7.170669 7.730450 8.093558 8.394600 8.130062 27 C 8.376588 8.835397 9.065499 9.361889 9.187239 28 C 8.673032 9.045957 9.053627 9.244695 9.142639 29 C 7.833416 8.193677 8.059691 8.123944 8.020968 30 C 6.530047 6.990659 6.953399 6.993809 6.790555 31 C 10.033616 10.335282 10.259539 10.452769 10.419147 32 H 5.683714 6.352588 7.050797 6.664120 5.818019 33 H 5.512089 6.108351 5.997767 4.906471 3.912802 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619680 6.445038 7.273493 7.654801 7.171867 38 H 7.207268 7.828889 8.374213 8.754124 8.438659 39 H 9.226005 9.678013 9.978971 10.341468 10.175433 40 H 8.335904 8.617533 8.306571 8.277451 8.240786 41 H 5.999274 6.448125 6.267700 6.160414 5.941945 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049409 9.481288 10.915273 33 H 5.014017 6.460814 8.788441 8.611787 9.788545 34 H 2.958761 3.085243 4.333426 4.716023 6.054150 35 H 4.906552 5.345611 6.812935 6.394508 7.102580 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054660 4.068436 6.032759 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406998 33 H 11.075718 12.195968 12.177650 11.026456 9.778879 34 H 6.963852 8.241713 8.708398 8.008069 6.685949 35 H 8.175105 9.033798 8.953249 7.990065 7.009706 36 H 6.265376 7.323528 7.298476 6.198987 4.910455 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628822 9.735904 9.743106 8.636430 7.371664 43 H 8.471507 9.675039 9.898396 8.962358 7.650815 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099746 5.614552 6.077581 0.000000 35 H 10.073762 8.081556 6.991999 4.187408 0.000000 36 H 8.612406 6.909140 4.890150 3.967740 5.156854 37 H 6.630016 9.733928 9.761041 5.041218 7.628317 38 H 4.579614 11.774444 11.296493 6.840780 8.508346 39 H 2.672859 14.056275 13.178021 9.011575 9.923285 40 H 2.673562 13.262168 11.200363 8.629465 8.180755 41 H 4.594748 10.787900 8.888998 6.301297 6.373029 42 H 11.045030 5.197813 2.576430 4.786305 6.235073 43 H 11.252534 4.795469 3.548613 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629248 2.244675 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507733 6.336550 4.950243 4.296534 0.000000 41 H 4.091393 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879426 10.712783 8.882904 43 H 3.189329 6.905933 8.536011 10.559282 9.376663 41 42 43 41 H 0.000000 42 H 6.533363 0.000000 43 H 6.995655 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965928651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000003 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1159 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1159 226. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001073 0.000000139 -0.000000428 2 9 0.000000597 0.000001971 -0.000000410 3 9 0.000001213 -0.000000294 0.000000627 4 8 -0.000000550 -0.000000145 -0.000000182 5 1 -0.000000548 -0.000000056 -0.000000157 6 7 0.000000784 -0.000000465 0.000000446 7 7 -0.000000150 -0.000000329 0.000000071 8 7 0.000000339 -0.000000624 0.000000321 9 7 -0.000000239 -0.000000166 -0.000000019 10 7 -0.000000410 -0.000000246 -0.000000079 11 6 0.000000198 -0.000000201 0.000000116 12 6 0.000000826 -0.000000704 0.000000505 13 6 0.000000192 -0.000000824 0.000000342 14 6 -0.000000010 -0.000000296 0.000000079 15 6 0.000000495 0.000000371 0.000000083 16 6 0.000000346 0.000000855 -0.000000153 17 6 0.000000631 0.000001293 -0.000000198 18 6 0.000001362 0.000001317 0.000000075 19 6 0.000001697 0.000000625 0.000000364 20 6 0.000001214 0.000000279 0.000000281 21 6 0.000000099 -0.000000270 0.000000174 22 6 -0.000000355 -0.000000143 -0.000000112 23 6 -0.000001201 0.000000167 -0.000000492 24 6 -0.000000725 -0.000000046 -0.000000253 25 6 -0.000000661 -0.000000061 -0.000000220 26 6 -0.000001148 0.000000093 -0.000000447 27 6 -0.000001092 0.000000044 -0.000000412 28 6 -0.000000529 -0.000000167 -0.000000155 29 6 -0.000000036 -0.000000308 0.000000090 30 6 -0.000000109 -0.000000275 0.000000041 31 6 -0.000000476 -0.000000183 -0.000000097 32 1 -0.000000030 0.000000025 -0.000000016 33 1 0.000001215 -0.000000945 0.000000740 34 1 -0.000000185 0.000000924 -0.000000375 35 1 0.000001544 0.000001629 0.000000086 36 1 0.000000398 -0.000000616 0.000000339 37 1 -0.000001626 0.000000313 -0.000000699 38 1 -0.000001572 0.000000242 -0.000000652 39 1 -0.000001457 0.000000167 -0.000000584 40 1 0.000000377 -0.000000464 0.000000288 41 1 0.000000262 -0.000000382 0.000000215 42 1 0.000000596 -0.000001030 0.000000544 43 1 -0.000000202 -0.000001214 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000029 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 90 DE= 3.18D-11 DEPred=-1.10D-12 R=-2.89D+01 Trust test=-2.89D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00202 0.00343 0.00488 0.00971 Eigenvalues --- 0.01278 0.01543 0.01564 0.01588 0.01828 Eigenvalues --- 0.01890 0.01963 0.01995 0.02086 0.02118 Eigenvalues --- 0.02142 0.02172 0.02184 0.02210 0.02216 Eigenvalues --- 0.02234 0.02244 0.02276 0.02324 0.02443 Eigenvalues --- 0.02488 0.02540 0.02600 0.02638 0.02841 Eigenvalues --- 0.03448 0.03843 0.04476 0.05299 0.05719 Eigenvalues --- 0.05851 0.05898 0.06698 0.06827 0.07516 Eigenvalues --- 0.08246 0.08400 0.09230 0.10394 0.12375 Eigenvalues --- 0.13168 0.14438 0.15792 0.15883 0.15978 Eigenvalues --- 0.15998 0.16002 0.16009 0.16030 0.16093 Eigenvalues --- 0.16669 0.17676 0.19987 0.20548 0.21155 Eigenvalues --- 0.22054 0.22528 0.22931 0.23058 0.24035 Eigenvalues --- 0.24066 0.24354 0.24430 0.24902 0.25010 Eigenvalues --- 0.25596 0.25812 0.26394 0.27274 0.28752 Eigenvalues --- 0.29504 0.29999 0.30878 0.32051 0.32569 Eigenvalues --- 0.33348 0.34298 0.34407 0.34953 0.35111 Eigenvalues --- 0.35176 0.35368 0.35377 0.35462 0.35475 Eigenvalues --- 0.35502 0.35665 0.35727 0.35848 0.36005 Eigenvalues --- 0.36080 0.36414 0.36798 0.40889 0.42529 Eigenvalues --- 0.42775 0.44088 0.44733 0.46136 0.46461 Eigenvalues --- 0.46918 0.48097 0.48482 0.49496 0.49893 Eigenvalues --- 0.51537 0.51726 0.52427 0.52834 0.53752 Eigenvalues --- 0.55003 0.56347 0.57357 0.59084 0.61088 Eigenvalues --- 0.64964 0.67534 1.31786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.67514276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36561 0.63439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 0.00000 2.98309 R26 2.53954 0.00000 -0.00000 0.00000 -0.00000 2.53954 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 -0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 -0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 -0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 -0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 -0.00000 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3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 -0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 -0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 -0.00000 -0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D5 -0.81120 -0.00000 -0.00000 -0.00000 -0.00000 -0.81120 D6 1.74057 0.00000 -0.00000 -0.00000 -0.00000 1.74057 D7 2.96188 0.00000 -0.00000 -0.00000 -0.00000 2.96187 D8 -0.00839 -0.00000 -0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 -0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 -0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 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0.00000 -0.92812 D37 2.84913 0.00000 0.00000 -0.00000 0.00000 2.84913 D38 1.54097 -0.00000 0.00000 -0.00000 -0.00000 1.54097 D39 -0.04135 0.00000 -0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 0.00000 -0.00000 0.00000 0.00000 -2.56471 D41 2.45216 0.00000 -0.00000 0.00000 0.00000 2.45216 D42 -0.07120 0.00000 -0.00000 0.00000 0.00000 -0.07120 D43 0.09875 -0.00000 -0.00000 0.00000 0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 -0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 -0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 -0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 -0.00000 -0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 -0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 0.00000 -0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 -0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 -0.00000 -0.00000 0.00000 0.00000 2.31571 D62 -0.03899 -0.00000 -0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 -0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 -0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 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D91 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 -0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.997204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709334 5.285938 7.306052 2 9 0 -1.132021 7.888749 3.767509 3 9 0 3.824111 9.716028 3.925532 4 8 0 3.137204 5.681921 4.877144 5 1 0 3.382475 5.430045 3.960830 6 7 0 5.340652 7.387223 0.975000 7 7 0 4.515214 5.989807 2.530334 8 7 0 5.004576 7.109612 3.115730 9 7 0 2.011228 7.549460 8.469799 10 7 0 -0.426731 9.364333 15.448270 11 6 0 4.736990 6.207077 1.248178 12 6 0 5.486762 7.928401 2.170744 13 6 0 4.929780 7.268109 4.558644 14 6 0 3.523754 6.994319 5.055542 15 6 0 2.376765 8.047389 4.913038 16 6 0 1.038655 7.524817 4.553908 17 6 0 0.082878 8.355051 4.103146 18 6 0 0.275921 9.786746 4.206023 19 6 0 1.551909 10.216168 4.186372 20 6 0 2.586351 9.399773 4.374136 21 6 0 3.027479 7.622831 6.287173 22 6 0 2.277759 6.933951 7.357448 23 6 0 1.070692 5.488965 8.885069 24 6 0 1.324046 6.746133 9.352990 25 6 0 0.940341 7.292941 10.667592 26 6 0 0.255305 6.518277 11.610235 27 6 0 -0.098474 7.045809 12.839120 28 6 0 0.231086 8.369214 13.147879 29 6 0 0.915492 9.152974 12.215264 30 6 0 1.264257 8.615018 10.988355 31 6 0 -0.133003 8.920114 14.420714 32 1 0 4.453400 5.489539 0.491673 33 1 0 5.923046 8.890430 2.394966 34 1 0 0.834128 6.469430 4.670651 35 1 0 -0.580772 10.405293 4.467098 36 1 0 3.631553 8.428667 6.690246 37 1 0 0.555339 4.676031 9.373829 38 1 0 -0.007047 5.490393 11.388551 39 1 0 -0.628957 6.437806 13.562607 40 1 0 1.170679 10.178745 12.454958 41 1 0 1.794234 9.215674 10.260171 42 1 0 5.267053 8.269176 4.807788 43 1 0 5.591559 6.537620 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960360 5.284615 0.000000 4 O 2.845208 4.932308 4.201360 0.000000 5 H 3.743084 5.144247 4.308821 0.981443 0.000000 6 N 7.595003 7.067187 4.053254 4.794785 4.071876 7 N 5.583536 6.085051 4.038431 2.738836 1.908598 8 N 5.634110 6.220104 2.973665 2.937338 2.483213 9 N 2.563002 5.666274 5.350787 4.202701 5.167498 10 N 9.353705 11.794700 12.286856 11.747787 12.725956 11 C 6.834693 6.604570 4.507140 4.000562 3.130010 12 C 6.900939 6.808782 3.006543 4.229858 3.724810 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961189 16 C 3.610635 2.337243 3.599310 2.811522 3.198954 17 C 4.724767 1.343901 3.985050 4.132022 4.411718 18 C 5.649967 2.403536 3.559962 5.048459 5.356458 19 C 5.836467 3.577123 2.341170 4.852805 5.129211 20 C 5.127273 4.059246 1.353998 3.791949 4.069812 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042410 4.680727 2.908288 3.875455 23 C 1.715336 6.066327 7.074347 4.513443 5.440215 24 C 2.543732 6.207692 6.672924 4.945027 5.919849 25 C 3.989908 7.229165 7.722879 6.399288 7.376657 26 C 4.707320 8.081536 9.056304 7.371523 8.335277 27 C 6.081132 9.169128 10.097960 8.701889 9.672215 28 C 6.768956 9.491062 9.988765 9.169086 10.147504 29 C 6.299566 8.783800 8.803224 8.416189 9.385196 30 C 4.983998 7.642659 7.592664 7.032631 8.001064 31 C 8.198772 10.749536 11.244602 10.595276 11.573605 32 H 7.348953 6.905378 5.481843 4.582765 3.631180 33 H 7.407192 7.256804 2.725761 4.921041 4.569539 34 H 3.018606 2.587638 4.476114 2.442739 2.842225 35 H 6.285861 2.669512 4.491255 6.025092 6.380966 36 H 3.735089 5.614762 3.055818 3.328113 4.062448 37 H 2.445280 6.678291 8.109894 5.281857 6.153194 38 H 4.433347 8.068330 9.393104 7.233354 8.164774 39 H 6.777823 9.914749 11.110795 9.496979 10.454726 40 H 7.123268 9.274604 8.944603 9.028395 9.979600 41 H 4.916996 7.244194 6.670713 6.577839 7.518989 42 H 5.272419 6.494233 2.225722 3.351859 3.511358 43 H 4.670723 6.973357 3.800991 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149768 0.000000 10 N 15.705006 14.236689 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204237 14.605615 13 C 3.609086 2.433097 1.453518 4.888173 12.315450 14 C 4.484006 2.892873 2.443153 3.775323 11.368029 15 C 4.972784 3.805770 3.318905 3.610000 10.981122 16 C 5.597740 4.305528 4.239019 4.034936 11.145326 17 C 6.194043 5.264382 5.171964 4.840988 11.401324 18 C 6.469059 5.932646 5.542199 5.118254 11.272101 19 C 5.715803 5.420864 4.766327 5.066562 11.466079 20 C 4.815667 4.329895 3.560370 4.530881 11.476775 21 C 5.798747 4.358207 3.772315 2.408735 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168487 2.302758 7.767648 24 C 9.313154 7.569955 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820492 10.043441 9.749967 3.742852 4.826564 27 C 13.055956 11.343383 10.981325 4.878061 3.505847 28 C 13.238238 11.693913 11.181092 5.072015 2.591290 29 C 12.208335 10.805624 10.183195 4.219053 3.506930 30 C 10.880798 9.433906 8.845025 2.834874 4.828224 31 C 14.597872 13.098616 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348749 14.523532 34 H 5.899910 4.285020 4.496693 4.121353 11.230641 35 H 7.507780 7.015458 6.624487 5.558405 11.031476 36 H 6.055548 4.902424 4.049971 2.562278 9.697841 37 H 10.039427 8.014988 8.054925 3.345665 7.735857 38 H 11.859084 9.958326 9.807027 4.102719 5.627155 39 H 13.963719 12.180897 11.888030 5.843205 3.487289 40 H 12.528795 11.279684 10.551754 4.847799 3.489255 41 H 10.106172 8.806834 8.110785 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117690 43 H 4.151311 2.776759 2.082977 5.066564 12.358646 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731660 4.148061 2.692723 1.563601 0.000000 16 C 5.132443 5.062411 3.899586 2.590132 1.480741 17 C 5.867315 5.754838 4.988123 3.820770 2.452039 18 C 6.439256 5.894800 5.303421 4.366664 2.817584 19 C 5.903434 4.977921 4.498849 3.876073 2.431467 20 C 4.958847 3.928391 3.173278 2.670065 1.470810 21 C 5.506202 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064310 4.790498 4.901876 24 C 8.810604 8.385143 6.021589 4.834085 4.744962 25 C 10.213668 9.657649 7.296266 6.185330 5.978914 26 C 11.294006 10.883960 8.493403 7.339848 7.189661 27 C 12.587101 12.074274 9.690152 8.585294 8.363777 28 C 12.906622 12.178421 9.852163 8.844089 8.515875 29 C 11.981617 11.103535 8.848224 7.919877 7.528622 30 C 10.617397 9.800575 7.522727 6.552119 6.202368 31 C 14.303604 13.513956 11.208091 10.236552 9.872005 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053456 4.430294 34 H 5.197546 5.479519 4.174302 2.767262 2.220008 35 H 7.501004 6.944293 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315647 7.002900 5.730056 5.880672 38 H 11.218140 11.004262 8.612790 7.405089 7.358876 39 H 13.434723 13.015315 10.614156 9.482872 9.297321 40 H 12.413083 11.377947 9.217072 8.392192 7.929558 41 H 9.946229 8.985024 6.792059 5.917247 5.504186 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121592 4.174627 4.698646 4.621204 3.882739 23 C 4.785882 5.661891 6.402816 6.682497 6.159558 24 C 4.870214 5.629386 6.069198 6.227922 5.781368 25 C 6.118870 6.704870 6.957902 7.136209 6.837813 26 C 7.170670 7.730450 8.093557 8.394601 8.130063 27 C 8.376589 8.835398 9.065499 9.361890 9.187241 28 C 8.673034 9.045959 9.053629 9.244697 9.142642 29 C 7.833418 8.193680 8.059694 8.123947 8.020971 30 C 6.530050 6.990661 6.953401 6.993811 6.790558 31 C 10.033618 10.335285 10.259541 10.452771 10.419150 32 H 5.683713 6.352587 7.050795 6.664118 5.818016 33 H 5.512096 6.108360 5.997777 4.906480 3.912809 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390446 3.713417 2.720269 37 H 5.619681 6.445038 7.273493 7.654801 7.171867 38 H 7.207268 7.828887 8.374212 8.754123 8.438660 39 H 9.226005 9.678013 9.978971 10.341469 10.175434 40 H 8.335908 8.617537 8.306575 8.277454 8.240790 41 H 5.999278 6.448129 6.267703 6.160417 5.941949 42 H 4.300916 5.232549 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014020 6.460817 8.788443 8.611789 9.788548 34 H 2.958761 3.085244 4.333427 4.716025 6.054152 35 H 4.906551 5.345609 6.812934 6.394508 7.102580 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206918 7.349203 43 H 3.054660 4.068435 6.032758 6.077618 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406998 33 H 11.075720 12.195970 12.177652 11.026459 9.778881 34 H 6.963853 8.241714 8.708401 8.008072 6.685952 35 H 8.175104 9.033797 8.953250 7.990068 7.009708 36 H 6.265376 7.323527 7.298475 6.198987 4.910455 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735903 9.743105 8.636428 7.371662 43 H 8.471506 9.675037 9.898394 8.962356 7.650812 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099749 5.614550 6.077587 0.000000 35 H 10.073764 8.081555 6.992009 4.187408 0.000000 36 H 8.612406 6.909140 4.890153 3.967741 5.156852 37 H 6.630016 9.733929 9.761043 5.041219 7.628316 38 H 4.579614 11.774444 11.296495 6.840780 8.508343 39 H 2.672859 14.056275 13.178024 9.011576 9.923283 40 H 2.673562 13.262168 11.200366 8.629468 8.180759 41 H 4.594748 10.787900 8.889000 6.301301 6.373032 42 H 11.045029 5.197813 2.576430 4.786306 6.235073 43 H 11.252532 4.795471 3.548610 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629248 2.244675 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507732 6.336550 4.950243 4.296534 0.000000 41 H 4.091392 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879426 10.712783 8.882902 43 H 3.189328 6.905932 8.536011 10.559281 9.376660 41 42 43 41 H 0.000000 42 H 6.533362 0.000000 43 H 6.995652 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965260972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000001 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2839 1702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2577 1360. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001083 0.000000135 -0.000000418 2 9 0.000000584 0.000001978 -0.000000411 3 9 0.000001224 -0.000000283 0.000000658 4 8 -0.000000564 -0.000000119 -0.000000178 5 1 -0.000000539 -0.000000060 -0.000000157 6 7 0.000000623 -0.000000391 0.000000460 7 7 0.000000046 -0.000000479 0.000000076 8 7 0.000000367 -0.000000578 0.000000339 9 7 -0.000000240 -0.000000164 -0.000000004 10 7 -0.000000407 -0.000000284 -0.000000217 11 6 0.000000218 -0.000000191 0.000000116 12 6 0.000000756 -0.000000683 0.000000446 13 6 0.000000198 -0.000000837 0.000000366 14 6 -0.000000013 -0.000000340 0.000000055 15 6 0.000000489 0.000000427 0.000000066 16 6 0.000000399 0.000000835 -0.000000100 17 6 0.000000600 0.000001279 -0.000000207 18 6 0.000001385 0.000001319 0.000000066 19 6 0.000001727 0.000000656 0.000000349 20 6 0.000001172 0.000000233 0.000000285 21 6 0.000000100 -0.000000277 0.000000131 22 6 -0.000000327 -0.000000151 -0.000000104 23 6 -0.000001193 0.000000181 -0.000000498 24 6 -0.000000735 -0.000000058 -0.000000242 25 6 -0.000000658 -0.000000066 -0.000000210 26 6 -0.000001088 0.000000082 -0.000000457 27 6 -0.000001077 -0.000000053 -0.000000433 28 6 -0.000000524 -0.000000192 -0.000000216 29 6 -0.000000034 -0.000000243 0.000000000 30 6 -0.000000142 -0.000000287 0.000000010 31 6 -0.000000529 -0.000000074 0.000000181 32 1 -0.000000016 0.000000022 -0.000000008 33 1 0.000001175 -0.000000930 0.000000739 34 1 -0.000000193 0.000000936 -0.000000368 35 1 0.000001530 0.000001638 0.000000078 36 1 0.000000403 -0.000000618 0.000000343 37 1 -0.000001633 0.000000317 -0.000000703 38 1 -0.000001544 0.000000234 -0.000000632 39 1 -0.000001444 0.000000156 -0.000000557 40 1 0.000000347 -0.000000438 0.000000286 41 1 0.000000238 -0.000000371 0.000000212 42 1 0.000000593 -0.000001039 0.000000540 43 1 -0.000000191 -0.000001223 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000055 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 91 DE= -8.64D-12 DEPred=-2.00D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00227 0.00346 0.00371 0.00978 Eigenvalues --- 0.01271 0.01500 0.01564 0.01578 0.01826 Eigenvalues --- 0.01885 0.01961 0.02002 0.02081 0.02118 Eigenvalues --- 0.02140 0.02171 0.02183 0.02201 0.02215 Eigenvalues --- 0.02234 0.02242 0.02278 0.02325 0.02444 Eigenvalues --- 0.02489 0.02543 0.02601 0.02641 0.02900 Eigenvalues --- 0.03433 0.03770 0.04705 0.05296 0.05696 Eigenvalues --- 0.05849 0.06002 0.06698 0.06774 0.07520 Eigenvalues --- 0.08207 0.08486 0.09234 0.10292 0.12611 Eigenvalues --- 0.13126 0.14642 0.15775 0.15881 0.15977 Eigenvalues --- 0.15999 0.16001 0.16009 0.16030 0.16099 Eigenvalues --- 0.16663 0.17678 0.19901 0.20507 0.21163 Eigenvalues --- 0.22050 0.22437 0.22934 0.23019 0.24036 Eigenvalues --- 0.24086 0.24345 0.24431 0.24894 0.25022 Eigenvalues --- 0.25684 0.25897 0.26390 0.27203 0.28699 Eigenvalues --- 0.29608 0.30121 0.30826 0.31977 0.32568 Eigenvalues --- 0.33354 0.34320 0.34440 0.34947 0.35071 Eigenvalues --- 0.35161 0.35354 0.35374 0.35454 0.35474 Eigenvalues --- 0.35509 0.35662 0.35714 0.35845 0.36004 Eigenvalues --- 0.36111 0.36457 0.36778 0.40998 0.42562 Eigenvalues --- 0.42778 0.43949 0.44072 0.46136 0.46461 Eigenvalues --- 0.46919 0.48121 0.48481 0.49389 0.49955 Eigenvalues --- 0.51501 0.51858 0.52468 0.52933 0.53581 Eigenvalues --- 0.55417 0.56319 0.57293 0.59152 0.61042 Eigenvalues --- 0.64951 0.67588 1.35472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.09248644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54161 0.45839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.030052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709342 5.285935 7.306054 2 9 0 -1.132019 7.888753 3.767514 3 9 0 3.824115 9.716030 3.925538 4 8 0 3.137205 5.681921 4.877142 5 1 0 3.382480 5.430044 3.960830 6 7 0 5.340633 7.387225 0.974996 7 7 0 4.515224 5.989799 2.530335 8 7 0 5.004575 7.109611 3.115728 9 7 0 2.011232 7.549458 8.469800 10 7 0 -0.426741 9.364336 15.448265 11 6 0 4.736989 6.207071 1.248178 12 6 0 5.486743 7.928406 2.170738 13 6 0 4.929781 7.268108 4.558641 14 6 0 3.523757 6.994318 5.055542 15 6 0 2.376768 8.047391 4.913041 16 6 0 1.038657 7.524819 4.553914 17 6 0 0.082881 8.355054 4.103150 18 6 0 0.275925 9.786749 4.206025 19 6 0 1.551914 10.216170 4.186375 20 6 0 2.586354 9.399774 4.374140 21 6 0 3.027484 7.622830 6.287175 22 6 0 2.277764 6.933949 7.357450 23 6 0 1.070698 5.488963 8.885070 24 6 0 1.324049 6.746131 9.352991 25 6 0 0.940342 7.292940 10.667592 26 6 0 0.255302 6.518278 11.610233 27 6 0 -0.098480 7.045811 12.839117 28 6 0 0.231082 8.369215 13.147877 29 6 0 0.915492 9.152973 12.215264 30 6 0 1.264259 8.615017 10.988356 31 6 0 -0.133010 8.920116 14.420710 32 1 0 4.453405 5.489529 0.491675 33 1 0 5.923016 8.890440 2.394957 34 1 0 0.834129 6.469434 4.670658 35 1 0 -0.580768 10.405297 4.467099 36 1 0 3.631561 8.428664 6.690248 37 1 0 0.555345 4.676028 9.373830 38 1 0 -0.007052 5.490394 11.388547 39 1 0 -0.628967 6.437808 13.562602 40 1 0 1.170681 10.178744 12.454959 41 1 0 1.794239 9.215671 10.260173 42 1 0 5.267055 8.269175 4.807785 43 1 0 5.591562 6.537619 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845208 4.932307 4.201360 0.000000 5 H 3.743085 5.144251 4.308824 0.981443 0.000000 6 N 7.594998 7.067172 4.053253 4.794779 4.071870 7 N 5.583537 6.085063 4.038443 2.738837 1.908598 8 N 5.634109 6.220102 2.973667 2.937337 2.483210 9 N 2.563002 5.666271 5.350784 4.202702 5.167500 10 N 9.353706 11.794689 12.286851 11.747789 12.725958 11 C 6.834691 6.604571 4.507149 4.000559 3.130007 12 C 6.900934 6.808765 3.006535 4.229852 3.724804 13 C 4.674239 6.144632 2.759645 2.414697 2.475883 14 C 3.357897 4.912766 2.962236 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484955 2.961194 16 C 3.610637 2.337243 3.599310 2.811521 3.198959 17 C 4.724771 1.343901 3.985051 4.132021 4.411722 18 C 5.649972 2.403536 3.559962 5.048458 5.356462 19 C 5.836472 3.577123 2.341169 4.852805 5.129215 20 C 5.127275 4.059246 1.353999 3.791949 4.069816 21 C 2.869963 4.870407 3.254756 2.401532 3.216553 22 C 1.744046 5.042411 4.680725 2.908288 3.875456 23 C 1.715336 6.066327 7.074345 4.513444 5.440216 24 C 2.543732 6.207689 6.672921 4.945028 5.919851 25 C 3.989908 7.229159 7.722875 6.399289 7.376658 26 C 4.707320 8.081528 9.056300 7.371524 8.335279 27 C 6.081132 9.169118 10.097956 8.701891 9.672217 28 C 6.768956 9.491053 9.988760 9.169087 10.147506 29 C 6.299566 8.783793 8.803219 8.416190 9.385197 30 C 4.983998 7.642654 7.592660 7.032632 8.001065 31 C 8.198772 10.749526 11.244596 10.595278 11.573607 32 H 7.348951 6.905385 5.481854 4.582763 3.631177 33 H 7.407184 7.256776 2.725740 4.921035 4.569532 34 H 3.018605 2.587638 4.476115 2.442738 2.842232 35 H 6.285868 2.669511 4.491255 6.025092 6.380970 36 H 3.735089 5.614763 3.055815 3.328113 4.062448 37 H 2.445280 6.678291 8.109892 5.281858 6.153195 38 H 4.433347 8.068322 9.393101 7.233356 8.164776 39 H 6.777824 9.914739 11.110791 9.496980 10.454728 40 H 7.123268 9.274598 8.944598 9.028396 9.979601 41 H 4.916996 7.244192 6.670708 6.577839 7.518990 42 H 5.272418 6.494231 2.225719 3.351859 3.511356 43 H 4.670723 6.973357 3.800989 2.603779 2.692834 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202641 6.631723 6.149769 0.000000 10 N 15.705002 14.236693 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436156 12 C 1.320615 2.198035 1.340119 7.204232 14.605613 13 C 3.609086 2.433096 1.453518 4.888174 12.315454 14 C 4.484002 2.892877 2.443153 3.775323 11.368030 15 C 4.972778 3.805781 3.318906 3.609998 10.981118 16 C 5.597730 4.305540 4.239019 4.034931 11.145318 17 C 6.194029 5.264394 5.171963 4.840986 11.401315 18 C 6.469045 5.932657 5.542197 5.118255 11.272095 19 C 5.715792 5.420875 4.766326 5.066562 11.466075 20 C 4.815661 4.329906 3.560370 4.530879 11.476770 21 C 5.798743 4.358211 3.772315 2.408735 9.944350 22 C 7.093825 5.403581 5.045648 1.298928 8.870311 23 C 9.187221 7.245568 7.168486 2.302758 7.767649 24 C 9.313150 7.569958 7.251334 1.377527 6.860949 25 C 10.645087 8.982923 8.578010 2.458231 5.386505 26 C 11.820488 10.043444 9.749968 3.742852 4.826564 27 C 13.055952 11.343386 10.981327 4.878061 3.505848 28 C 13.238235 11.693916 11.181093 5.072015 2.591290 29 C 12.208332 10.805628 10.183196 4.219053 3.506930 30 C 10.880794 9.433910 8.845026 2.834874 4.828224 31 C 14.597868 13.098620 12.548918 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594067 16.202763 33 H 2.148282 3.227062 2.129413 7.348741 14.523527 34 H 5.899902 4.285031 4.496693 4.121347 11.230631 35 H 7.507765 7.015469 6.624485 5.558407 11.031470 36 H 6.055545 4.902428 4.049971 2.562279 9.697843 37 H 10.039422 8.014990 8.054925 3.345665 7.735857 38 H 11.859079 9.958328 9.807028 4.102719 5.627155 39 H 13.963715 12.180900 11.888031 5.843205 3.487289 40 H 12.528792 11.279689 10.551756 4.847799 3.489255 41 H 10.106168 8.806838 8.110785 2.455359 5.645454 42 H 3.933640 3.308714 2.067981 4.952649 12.117694 43 H 4.151314 2.776753 2.082976 5.066567 12.358652 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612193 1.516172 0.000000 15 C 4.731664 4.148052 2.692723 1.563602 0.000000 16 C 5.132446 5.062399 3.899586 2.590132 1.480741 17 C 5.867317 5.754822 4.988122 3.820769 2.452039 18 C 6.439258 5.894782 5.303420 4.366665 2.817584 19 C 5.903438 4.977905 4.498849 3.876074 2.431467 20 C 4.958853 3.928379 3.173278 2.670066 1.470810 21 C 5.506203 4.804830 2.594685 1.469092 1.578584 22 C 6.625658 6.179682 3.870166 2.618190 2.687878 23 C 8.501734 8.398488 6.064311 4.790498 4.901876 24 C 8.810604 8.385139 6.021591 4.834085 4.744960 25 C 10.213667 9.657646 7.296268 6.185330 5.978911 26 C 11.294005 10.883957 8.493406 7.339849 7.189658 27 C 12.587101 12.074271 9.690155 8.585295 8.363773 28 C 12.906622 12.178418 9.852166 8.844090 8.515871 29 C 11.981617 11.103531 8.848226 7.919877 7.528618 30 C 10.617397 9.800571 7.522729 6.552120 6.202364 31 C 14.303605 13.513953 11.208095 10.236553 9.872001 32 H 1.080547 3.136106 4.464358 4.894642 5.513942 33 H 3.149958 1.079869 2.880973 4.053448 4.430277 34 H 5.197549 5.479509 4.174302 2.767262 2.220008 35 H 7.501006 6.944275 6.341647 5.369187 3.808622 36 H 5.981101 4.911001 2.752456 2.177437 2.208696 37 H 9.265876 9.315642 7.002900 5.730056 5.880672 38 H 11.218139 11.004258 8.612793 7.405089 7.358873 39 H 13.434722 13.015312 10.614159 9.482873 9.297317 40 H 12.413084 11.377944 9.217075 8.392192 7.929554 41 H 9.946230 8.985021 6.792061 5.917248 5.504183 42 H 4.147776 2.668034 1.085340 2.173876 2.900694 43 H 3.891904 3.181914 1.092883 2.117785 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738556 4.072445 3.649121 2.647986 22 C 3.121591 4.174628 4.698649 4.621207 3.882739 23 C 4.785880 5.661891 6.402818 6.682499 6.159558 24 C 4.870210 5.629384 6.069199 6.227922 5.781366 25 C 6.118864 6.704866 6.957900 7.136209 6.837810 26 C 7.170663 7.730444 8.093554 8.394599 8.130060 27 C 8.376582 8.835391 9.065495 9.361887 9.187237 28 C 8.673026 9.045952 9.053625 9.244694 9.142638 29 C 7.833412 8.193675 8.059691 8.123945 8.020968 30 C 6.530044 6.990658 6.953400 6.993811 6.790555 31 C 10.033610 10.335277 10.259535 10.452768 10.419145 32 H 5.683721 6.352594 7.050803 6.664126 5.818025 33 H 5.512075 6.108333 5.997747 4.906451 3.912786 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392223 4.390450 3.713421 2.720270 37 H 5.619679 6.445038 7.273496 7.654803 7.171867 38 H 7.207261 7.828881 8.374208 8.754121 8.438656 39 H 9.225997 9.678005 9.978966 10.341465 10.175430 40 H 8.335902 8.617532 8.306573 8.277453 8.240786 41 H 5.999273 6.448127 6.267704 6.160418 5.941946 42 H 4.300915 5.232547 5.251336 4.240190 2.941506 43 H 4.683035 5.874432 6.284338 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338141 7.345653 9.049408 9.481288 10.915273 33 H 5.014010 6.460809 8.788436 8.611782 9.788541 34 H 2.958759 3.085240 4.333423 4.716018 6.054144 35 H 4.906555 5.345614 6.812939 6.394510 7.102581 36 H 1.084779 2.124169 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894756 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206920 7.349206 43 H 3.054660 4.068436 6.032759 6.077621 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649177 12.782026 11.406999 33 H 11.075714 12.195964 12.177646 11.026452 9.778874 34 H 6.963844 8.241705 8.708391 8.008064 6.685944 35 H 8.175102 9.033794 8.953247 7.990067 7.009709 36 H 6.265377 7.323529 7.298477 6.198988 4.910456 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735907 9.743109 8.636431 7.371665 43 H 8.471511 9.675043 9.898399 8.962360 7.650816 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464586 4.165145 0.000000 34 H 10.099739 5.614558 6.077570 0.000000 35 H 10.073759 8.081563 6.991979 4.187408 0.000000 36 H 8.612408 6.909142 4.890146 3.967739 5.156858 37 H 6.630016 9.733927 9.761036 5.041215 7.628321 38 H 4.579614 11.774442 11.296490 6.840771 8.508341 39 H 2.672859 14.056274 13.178018 9.011566 9.923279 40 H 2.673562 13.262170 11.200359 8.629460 8.180758 41 H 4.594748 10.787902 8.888993 6.301294 6.373035 42 H 11.045033 5.197813 2.576430 4.786304 6.235072 43 H 11.252537 4.795467 3.548618 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629249 2.244675 0.000000 39 H 8.327355 4.695984 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091393 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879429 10.712786 8.882905 43 H 3.189327 6.905933 8.536016 10.559287 9.376664 41 42 43 41 H 0.000000 42 H 6.533363 0.000000 43 H 6.995654 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966762394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000003 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2006 761. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001057 0.000000196 -0.000000466 2 9 0.000000481 0.000001892 -0.000000437 3 9 0.000001489 -0.000000199 0.000000522 4 8 -0.000000594 -0.000000119 -0.000000042 5 1 -0.000000522 -0.000000123 -0.000000272 6 7 0.000000801 -0.000000570 0.000000273 7 7 -0.000000140 -0.000000187 0.000000084 8 7 0.000000306 -0.000000741 0.000000257 9 7 -0.000000230 -0.000000256 -0.000000027 10 7 -0.000000324 -0.000000392 -0.000000376 11 6 0.000000159 -0.000000202 0.000000125 12 6 0.000000846 -0.000000712 0.000000770 13 6 0.000000105 -0.000000884 0.000000373 14 6 0.000000145 0.000000003 0.000000120 15 6 0.000000301 -0.000000186 0.000000084 16 6 0.000000201 0.000000895 -0.000000233 17 6 0.000001067 0.000001697 -0.000000102 18 6 0.000001271 0.000001064 0.000000126 19 6 0.000001076 0.000000869 0.000000300 20 6 0.000001370 0.000000240 0.000000444 21 6 0.000000078 -0.000000411 0.000000227 22 6 -0.000000359 -0.000000094 -0.000000133 23 6 -0.000001221 0.000000163 -0.000000428 24 6 -0.000000693 0.000000050 -0.000000303 25 6 -0.000000665 -0.000000048 -0.000000214 26 6 -0.000001128 0.000000103 -0.000000421 27 6 -0.000001040 0.000000091 -0.000000431 28 6 -0.000000545 -0.000000167 -0.000000119 29 6 -0.000000097 -0.000000356 0.000000116 30 6 -0.000000135 -0.000000284 0.000000022 31 6 -0.000000539 -0.000000034 0.000000140 32 1 -0.000000028 0.000000037 -0.000000045 33 1 0.000001242 -0.000000905 0.000000697 34 1 -0.000000163 0.000000994 -0.000000373 35 1 0.000001718 0.000001571 0.000000044 36 1 0.000000412 -0.000000580 0.000000296 37 1 -0.000001634 0.000000272 -0.000000697 38 1 -0.000001549 0.000000214 -0.000000649 39 1 -0.000001438 0.000000152 -0.000000571 40 1 0.000000359 -0.000000457 0.000000276 41 1 0.000000243 -0.000000372 0.000000206 42 1 0.000000627 -0.000001021 0.000000548 43 1 -0.000000198 -0.000001203 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000063 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 92 DE= 4.09D-12 DEPred=-1.03D-11 R=-3.97D-01 Trust test=-3.97D-01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00224 0.00277 0.00466 0.00961 Eigenvalues --- 0.01268 0.01504 0.01565 0.01579 0.01827 Eigenvalues --- 0.01889 0.01969 0.01997 0.02083 0.02119 Eigenvalues --- 0.02142 0.02171 0.02184 0.02208 0.02215 Eigenvalues --- 0.02234 0.02243 0.02271 0.02323 0.02442 Eigenvalues --- 0.02483 0.02541 0.02600 0.02641 0.02849 Eigenvalues --- 0.03439 0.03787 0.04682 0.05288 0.05736 Eigenvalues --- 0.05854 0.05932 0.06698 0.06865 0.07530 Eigenvalues --- 0.08281 0.08365 0.09221 0.10309 0.12409 Eigenvalues --- 0.13099 0.14457 0.15779 0.15878 0.15968 Eigenvalues --- 0.15984 0.16001 0.16009 0.16029 0.16090 Eigenvalues --- 0.16621 0.17670 0.19917 0.20556 0.21183 Eigenvalues --- 0.22037 0.22525 0.22920 0.23048 0.24015 Eigenvalues --- 0.24076 0.24297 0.24355 0.24902 0.25015 Eigenvalues --- 0.25691 0.25813 0.26330 0.27119 0.28798 Eigenvalues --- 0.29320 0.30044 0.30586 0.31967 0.32597 Eigenvalues --- 0.33368 0.34313 0.34377 0.34974 0.35141 Eigenvalues --- 0.35230 0.35362 0.35377 0.35450 0.35474 Eigenvalues --- 0.35497 0.35648 0.35741 0.35843 0.36003 Eigenvalues --- 0.36095 0.36428 0.36783 0.40917 0.42448 Eigenvalues --- 0.42761 0.43235 0.44713 0.46139 0.46413 Eigenvalues --- 0.46892 0.47858 0.48475 0.49104 0.50003 Eigenvalues --- 0.51409 0.51823 0.52399 0.52921 0.53567 Eigenvalues --- 0.54995 0.56381 0.57206 0.59090 0.60992 Eigenvalues --- 0.64954 0.67581 1.31788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.94808944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63000952D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12795 A25 2.10688 0.00000 0.00000 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2.10110 A63 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 0.00000 0.00000 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0.00000 0.00000 2.45217 D42 -0.07119 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00001 -0.00001 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29111 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00001 -0.00001 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00001 -0.00001 -0.82278 D53 0.05474 0.00000 0.00000 0.00001 0.00001 0.05475 D54 3.05489 -0.00000 0.00000 0.00001 0.00001 3.05490 D55 -2.49650 -0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 -0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 -0.00000 0.00000 0.00001 0.00001 -2.06357 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 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-0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.082955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709335 5.285935 7.306052 2 9 0 -1.132019 7.888774 3.767520 3 9 0 3.824122 9.716025 3.925534 4 8 0 3.137198 5.681919 4.877140 5 1 0 3.382465 5.430045 3.960824 6 7 0 5.340651 7.387218 0.974998 7 7 0 4.515202 5.989805 2.530328 8 7 0 5.004574 7.109605 3.115727 9 7 0 2.011230 7.549456 8.469799 10 7 0 -0.426747 9.364338 15.448261 11 6 0 4.736979 6.207077 1.248173 12 6 0 5.486766 7.928393 2.170743 13 6 0 4.929780 7.268099 4.558641 14 6 0 3.523755 6.994314 5.055541 15 6 0 2.376771 8.047391 4.913041 16 6 0 1.038657 7.524827 4.553912 17 6 0 0.082884 8.355068 4.103155 18 6 0 0.275934 9.786762 4.206037 19 6 0 1.551925 10.216176 4.186385 20 6 0 2.586363 9.399775 4.374142 21 6 0 3.027484 7.622826 6.287175 22 6 0 2.277761 6.933947 7.357448 23 6 0 1.070692 5.488963 8.885068 24 6 0 1.324047 6.746130 9.352990 25 6 0 0.940340 7.292939 10.667591 26 6 0 0.255339 6.518263 11.610249 27 6 0 -0.098444 7.045797 12.839133 28 6 0 0.231078 8.369215 13.147874 29 6 0 0.915450 9.152987 12.215245 30 6 0 1.264219 8.615029 10.988338 31 6 0 -0.133016 8.920117 14.420707 32 1 0 4.453383 5.489544 0.491666 33 1 0 5.923059 8.890416 2.394967 34 1 0 0.834125 6.469441 4.670652 35 1 0 -0.580755 10.405312 4.467117 36 1 0 3.631564 8.428658 6.690249 37 1 0 0.555336 4.676030 9.373827 38 1 0 -0.006981 5.490368 11.388579 39 1 0 -0.628900 6.437784 13.562631 40 1 0 1.170609 10.178768 12.454926 41 1 0 1.794171 9.215694 10.260142 42 1 0 5.267059 8.269164 4.807787 43 1 0 5.591558 6.537605 5.030684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231565 0.000000 3 F 5.960363 5.284614 0.000000 4 O 2.845208 4.932309 4.201361 0.000000 5 H 3.743084 5.144247 4.308820 0.981443 0.000000 6 N 7.595004 7.067191 4.053254 4.794785 4.071877 7 N 5.583534 6.085049 4.038428 2.738835 1.908597 8 N 5.634110 6.220105 2.973664 2.937338 2.483213 9 N 2.563002 5.666266 5.350788 4.202701 5.167498 10 N 9.353705 11.794678 12.286855 11.747788 12.725956 11 C 6.834693 6.604570 4.507137 4.000561 3.130010 12 C 6.900940 6.808787 3.006544 4.229859 3.724811 13 C 4.674238 6.144633 2.759646 2.414697 2.475886 14 C 3.357898 4.912767 2.962237 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961188 16 C 3.610639 2.337243 3.599309 2.811522 3.198953 17 C 4.724772 1.343901 3.985049 4.132023 4.411718 18 C 5.649971 2.403536 3.559962 5.048459 5.356458 19 C 5.836470 3.577122 2.341170 4.852806 5.129211 20 C 5.127276 4.059246 1.353998 3.791950 4.069812 21 C 2.869963 4.870406 3.254759 2.401532 3.216552 22 C 1.744046 5.042408 4.680729 2.908288 3.875455 23 C 1.715336 6.066328 7.074349 4.513443 5.440215 24 C 2.543732 6.207686 6.672925 4.945027 5.919849 25 C 3.989908 7.229155 7.722880 6.399289 7.376657 26 C 4.707319 8.081551 9.056309 7.371522 8.335277 27 C 6.081132 9.169135 10.097964 8.701889 9.672215 28 C 6.768955 9.491044 9.988765 9.169086 10.147505 29 C 6.299565 8.783759 8.803220 8.416190 9.385197 30 C 4.983998 7.642619 7.592660 7.032633 8.001065 31 C 8.198772 10.749515 11.244601 10.595277 11.573606 32 H 7.348952 6.905377 5.481839 4.582764 3.631179 33 H 7.407193 7.256811 2.725766 4.921043 4.569540 34 H 3.018611 2.587638 4.476114 2.442739 2.842224 35 H 6.285864 2.669511 4.491255 6.025092 6.380966 36 H 3.735088 5.614761 3.055821 3.328113 4.062448 37 H 2.445280 6.678292 8.109896 5.281858 6.153194 38 H 4.433346 8.068370 9.393112 7.233352 8.164773 39 H 6.777823 9.914772 11.110801 9.496977 10.454725 40 H 7.123268 9.274545 8.944595 9.028398 9.979601 41 H 4.916996 7.244132 6.670704 6.577842 7.518991 42 H 5.272417 6.494232 2.225723 3.351859 3.511359 43 H 4.670721 6.973358 3.800991 2.603778 2.692839 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202646 6.631719 6.149769 0.000000 10 N 15.705007 14.236689 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204238 14.605618 13 C 3.609086 2.433097 1.453518 4.888174 12.315455 14 C 4.484007 2.892872 2.443153 3.775323 11.368030 15 C 4.972785 3.805767 3.318904 3.609998 10.981117 16 C 5.597742 4.305525 4.239019 4.034931 11.145315 17 C 6.194047 5.264380 5.171965 4.840981 11.401306 18 C 6.469063 5.932644 5.542200 5.118246 11.272081 19 C 5.715807 5.420862 4.766327 5.066556 11.466065 20 C 4.815669 4.329892 3.560370 4.530879 11.476768 21 C 5.798748 4.358205 3.772315 2.408735 9.944350 22 C 7.093830 5.403576 5.045648 1.298928 8.870311 23 C 9.187227 7.245565 7.168487 2.302758 7.767648 24 C 9.313155 7.569954 7.251334 1.377527 6.860949 25 C 10.645092 8.982919 8.578010 2.458231 5.386504 26 C 11.820493 10.043439 9.749965 3.742852 4.826564 27 C 13.055957 11.343381 10.981324 4.878061 3.505848 28 C 13.238239 11.693913 11.181094 5.072015 2.591290 29 C 12.208337 10.805625 10.183200 4.219053 3.506930 30 C 10.880799 9.433908 8.845030 2.834874 4.828224 31 C 14.597873 13.098617 12.548918 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202760 33 H 2.148282 3.227062 2.129413 7.348752 14.523537 34 H 5.899911 4.285016 4.496693 4.121350 11.230632 35 H 7.507785 7.015456 6.624487 5.558395 11.031450 36 H 6.055549 4.902423 4.049971 2.562279 9.697843 37 H 10.039428 8.014987 8.054925 3.345665 7.735856 38 H 11.859084 9.958322 9.807022 4.102718 5.627155 39 H 13.963720 12.180894 11.888026 5.843205 3.487289 40 H 12.528797 11.279687 10.551762 4.847800 3.489255 41 H 10.106174 8.806838 8.110793 2.455360 5.645454 42 H 3.933639 3.308713 2.067981 4.952649 12.117695 43 H 4.151311 2.776761 2.082977 5.066567 12.358654 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612199 1.516171 0.000000 15 C 4.731658 4.148063 2.692722 1.563601 0.000000 16 C 5.132442 5.062414 3.899586 2.590132 1.480742 17 C 5.867315 5.754842 4.988123 3.820770 2.452039 18 C 6.439256 5.894805 5.303421 4.366664 2.817584 19 C 5.903434 4.977925 4.498849 3.876073 2.431466 20 C 4.958846 3.928393 3.173278 2.670066 1.470810 21 C 5.506202 4.804836 2.594685 1.469092 1.578584 22 C 6.625658 6.179689 3.870166 2.618190 2.687878 23 C 8.501736 8.398494 6.064310 4.790498 4.901877 24 C 8.810604 8.385145 6.021590 4.834085 4.744961 25 C 10.213667 9.657651 7.296267 6.185330 5.978912 26 C 11.294005 10.883960 8.493399 7.339847 7.189667 27 C 12.587101 12.074274 9.690149 8.585294 8.363780 28 C 12.906622 12.178424 9.852167 8.844090 8.515871 29 C 11.981616 11.103539 8.848233 7.919879 7.528611 30 C 10.617396 9.800579 7.522736 6.552121 6.202356 31 C 14.303604 13.513959 11.208096 10.236553 9.872001 32 H 1.080547 3.136106 4.464358 4.894640 5.513932 33 H 3.149958 1.079869 2.880973 4.053458 4.430298 34 H 5.197544 5.479521 4.174302 2.767262 2.220008 35 H 7.501005 6.944298 6.341647 5.369185 3.808622 36 H 5.981100 4.911006 2.752456 2.177437 2.208696 37 H 9.265878 9.315648 7.002900 5.730056 5.880674 38 H 11.218139 11.004259 8.612780 7.405087 7.358888 39 H 13.434722 13.015314 10.614150 9.482871 9.297328 40 H 12.413083 11.377954 9.217086 8.392195 7.929541 41 H 9.946230 8.985031 6.792075 5.917251 5.504167 42 H 4.147776 2.668033 1.085340 2.173876 2.900694 43 H 3.891907 3.181907 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639931 3.738554 4.072441 3.649117 2.647986 22 C 3.121591 4.174625 4.698643 4.621202 3.882738 23 C 4.785883 5.661892 6.402816 6.682497 6.159559 24 C 4.870212 5.629381 6.069193 6.227918 5.781367 25 C 6.118865 6.704861 6.957892 7.136203 6.837810 26 C 7.170680 7.730462 8.093569 8.394609 8.130069 27 C 8.376595 8.835404 9.065505 9.361894 9.187245 28 C 8.673025 9.045944 9.053613 9.244685 9.142637 29 C 7.833396 8.193646 8.059656 8.123919 8.020957 30 C 6.530027 6.990627 6.953364 6.993784 6.790543 31 C 10.033608 10.335268 10.259522 10.452758 10.419144 32 H 5.683711 6.352585 7.050795 6.664117 5.818014 33 H 5.512101 6.108367 5.997785 4.906488 3.912815 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392220 4.390444 3.713416 2.720269 37 H 5.619682 6.445038 7.273493 7.654801 7.171868 38 H 7.207291 7.828919 8.374243 8.754145 8.438674 39 H 9.226019 9.678031 9.978989 10.341481 10.175443 40 H 8.335876 8.617488 8.306520 8.277413 8.240768 41 H 5.999241 6.448075 6.267643 6.160372 5.941923 42 H 4.300916 5.232548 5.251337 4.240191 2.941507 43 H 4.683035 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889918 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338138 7.345651 9.049408 9.481287 10.915271 33 H 5.014022 6.460819 8.788445 8.611792 9.788551 34 H 2.958761 3.085243 4.333429 4.716023 6.054148 35 H 4.906549 5.345606 6.812934 6.394501 7.102569 36 H 1.084779 2.124169 4.474048 3.904577 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454521 3.723689 4.037669 2.672581 2.142902 42 H 2.760804 4.149636 6.477904 6.206919 7.349205 43 H 3.054660 4.068436 6.032757 6.077620 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649175 12.782021 11.406995 33 H 11.075720 12.195971 12.177657 11.026466 9.778888 34 H 6.963863 8.241720 8.708393 8.008053 6.685932 35 H 8.175117 9.033804 8.953230 7.990021 7.009662 36 H 6.265373 7.323526 7.298477 6.198992 4.910461 37 H 2.912972 4.248713 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628817 9.735901 9.743109 8.636439 7.371673 43 H 8.471499 9.675033 9.898400 8.962373 7.650830 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464596 4.165145 0.000000 34 H 10.099740 5.614548 6.077591 0.000000 35 H 10.073740 8.081554 6.992017 4.187408 0.000000 36 H 8.612408 6.909139 4.890155 3.967741 5.156851 37 H 6.630015 9.733928 9.761045 5.041221 7.628315 38 H 4.579614 11.774444 11.296493 6.840803 8.508380 39 H 2.672859 14.056275 13.178023 9.011589 9.923305 40 H 2.673562 13.262164 11.200375 8.629441 8.180690 41 H 4.594748 10.787897 8.889010 6.301269 6.372959 42 H 11.045034 5.197813 2.576430 4.786305 6.235072 43 H 11.252539 4.795472 3.548607 4.771524 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629242 2.244676 0.000000 39 H 8.327350 4.695984 2.451711 0.000000 40 H 6.507741 6.336549 4.950243 4.296534 0.000000 41 H 4.091403 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879416 10.712776 8.882918 43 H 3.189328 6.905932 8.535993 10.559270 9.376686 41 42 43 41 H 0.000000 42 H 6.533380 0.000000 43 H 6.995680 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194846 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966898589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000023 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1994. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3291 2644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1994. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1677 194. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 0.000000103 -0.000000449 2 9 0.000000565 0.000001960 -0.000000420 3 9 0.000001181 -0.000000298 0.000000655 4 8 -0.000000596 -0.000000125 -0.000000167 5 1 -0.000000530 -0.000000052 -0.000000142 6 7 0.000000704 -0.000000422 0.000000324 7 7 0.000000073 -0.000000312 0.000000094 8 7 0.000000324 -0.000000642 0.000000390 9 7 -0.000000258 -0.000000131 -0.000000003 10 7 -0.000000392 -0.000000313 -0.000000202 11 6 0.000000163 -0.000000226 0.000000170 12 6 0.000000737 -0.000000746 0.000000583 13 6 0.000000196 -0.000000848 0.000000235 14 6 0.000000048 -0.000000253 0.000000040 15 6 0.000000410 0.000000367 0.000000081 16 6 0.000000471 0.000000854 -0.000000070 17 6 0.000000508 0.000001201 -0.000000193 18 6 0.000001366 0.000001338 0.000000024 19 6 0.000001903 0.000000663 0.000000318 20 6 0.000001192 0.000000275 0.000000299 21 6 0.000000047 -0.000000283 0.000000126 22 6 -0.000000305 -0.000000186 -0.000000062 23 6 -0.000001161 0.000000187 -0.000000563 24 6 -0.000000717 -0.000000054 -0.000000243 25 6 -0.000000666 -0.000000050 -0.000000228 26 6 -0.000001159 0.000000095 -0.000000414 27 6 -0.000001063 0.000000300 -0.000000357 28 6 -0.000000599 -0.000000124 0.000000028 29 6 -0.000000125 -0.000000431 0.000000276 30 6 -0.000000115 -0.000000246 0.000000079 31 6 -0.000000387 -0.000000245 -0.000000325 32 1 -0.000000001 0.000000024 -0.000000028 33 1 0.000001194 -0.000000891 0.000000737 34 1 -0.000000197 0.000000917 -0.000000362 35 1 0.000001485 0.000001666 0.000000108 36 1 0.000000395 -0.000000604 0.000000336 37 1 -0.000001636 0.000000313 -0.000000704 38 1 -0.000001605 0.000000225 -0.000000677 39 1 -0.000001474 0.000000175 -0.000000635 40 1 0.000000407 -0.000000504 0.000000270 41 1 0.000000308 -0.000000389 0.000000200 42 1 0.000000582 -0.000001056 0.000000549 43 1 -0.000000193 -0.000001234 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000079 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 93 DE= 0.00D+00 DEPred=-1.08D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00248 0.00401 0.00530 0.01010 Eigenvalues --- 0.01294 0.01522 0.01567 0.01639 0.01827 Eigenvalues --- 0.01894 0.01974 0.02002 0.02090 0.02118 Eigenvalues --- 0.02141 0.02173 0.02183 0.02201 0.02216 Eigenvalues --- 0.02234 0.02244 0.02285 0.02329 0.02439 Eigenvalues --- 0.02493 0.02549 0.02603 0.02658 0.02863 Eigenvalues --- 0.03517 0.03823 0.04250 0.05320 0.05707 Eigenvalues --- 0.05862 0.05937 0.06696 0.06783 0.07520 Eigenvalues --- 0.08351 0.08429 0.09216 0.10431 0.12541 Eigenvalues --- 0.13228 0.14274 0.15805 0.15884 0.15967 Eigenvalues --- 0.16001 0.16009 0.16011 0.16039 0.16094 Eigenvalues --- 0.16709 0.17674 0.20007 0.20601 0.21169 Eigenvalues --- 0.22063 0.22519 0.22933 0.23047 0.24043 Eigenvalues --- 0.24079 0.24342 0.24470 0.24920 0.25019 Eigenvalues --- 0.25721 0.25826 0.26423 0.27323 0.28694 Eigenvalues --- 0.29667 0.29964 0.31022 0.32144 0.32541 Eigenvalues --- 0.33356 0.34314 0.34384 0.34984 0.35060 Eigenvalues --- 0.35206 0.35378 0.35389 0.35471 0.35483 Eigenvalues --- 0.35510 0.35692 0.35746 0.35860 0.36008 Eigenvalues --- 0.36091 0.36429 0.36786 0.40870 0.42502 Eigenvalues --- 0.42779 0.43927 0.44904 0.46162 0.46608 Eigenvalues --- 0.46910 0.48175 0.48476 0.49685 0.50217 Eigenvalues --- 0.51534 0.52064 0.52413 0.52826 0.53726 Eigenvalues --- 0.55182 0.56387 0.57598 0.59182 0.61246 Eigenvalues --- 0.64978 0.67538 1.28651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.28433607D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23027 0.76973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.165068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709331 5.285938 7.306051 2 9 0 -1.132020 7.888748 3.767505 3 9 0 3.824111 9.716029 3.925535 4 8 0 3.137205 5.681920 4.877145 5 1 0 3.382475 5.430045 3.960831 6 7 0 5.340653 7.387223 0.975001 7 7 0 4.515213 5.989808 2.530334 8 7 0 5.004576 7.109612 3.115731 9 7 0 2.011228 7.549459 8.469799 10 7 0 -0.426728 9.364333 15.448271 11 6 0 4.736989 6.207078 1.248178 12 6 0 5.486763 7.928401 2.170745 13 6 0 4.929780 7.268109 4.558645 14 6 0 3.523754 6.994319 5.055543 15 6 0 2.376765 8.047388 4.913037 16 6 0 1.038655 7.524815 4.553906 17 6 0 0.082879 8.355050 4.103143 18 6 0 0.275920 9.786745 4.206022 19 6 0 1.551909 10.216168 4.186373 20 6 0 2.586351 9.399773 4.374137 21 6 0 3.027478 7.622831 6.287174 22 6 0 2.277757 6.933951 7.357448 23 6 0 1.070689 5.488966 8.885068 24 6 0 1.324044 6.746133 9.352990 25 6 0 0.940340 7.292941 10.667593 26 6 0 0.255306 6.518277 11.610236 27 6 0 -0.098472 7.045810 12.839122 28 6 0 0.231087 8.369214 13.147880 29 6 0 0.915492 9.152974 12.215264 30 6 0 1.264256 8.615019 10.988355 31 6 0 -0.133001 8.920115 14.420715 32 1 0 4.453399 5.489542 0.491673 33 1 0 5.923049 8.890429 2.394968 34 1 0 0.834129 6.469429 4.670647 35 1 0 -0.580773 10.405291 4.467097 36 1 0 3.631552 8.428668 6.690246 37 1 0 0.555336 4.676032 9.373828 38 1 0 -0.007045 5.490393 11.388552 39 1 0 -0.628955 6.437806 13.562609 40 1 0 1.170680 10.178745 12.454958 41 1 0 1.794233 9.215674 10.260170 42 1 0 5.267054 8.269176 4.807789 43 1 0 5.591559 6.537619 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231558 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144246 4.308822 0.981443 0.000000 6 N 7.595004 7.067184 4.053256 4.794785 4.071877 7 N 5.583536 6.085047 4.038432 2.738836 1.908599 8 N 5.634111 6.220102 2.973666 2.937339 2.483214 9 N 2.563002 5.666277 5.350786 4.202700 5.167498 10 N 9.353705 11.794706 12.286854 11.747787 12.725955 11 C 6.834693 6.604565 4.507141 4.000562 3.130011 12 C 6.900940 6.808781 3.006545 4.229858 3.724811 13 C 4.674241 6.144633 2.759646 2.414697 2.475886 14 C 3.357899 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961188 16 C 3.610634 2.337243 3.599310 2.811522 3.198952 17 C 4.724766 1.343901 3.985050 4.132022 4.411717 18 C 5.649965 2.403536 3.559962 5.048459 5.356457 19 C 5.836466 3.577123 2.341170 4.852806 5.129212 20 C 5.127272 4.059246 1.353998 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908287 3.875454 23 C 1.715336 6.066328 7.074346 4.513443 5.440215 24 C 2.543732 6.207695 6.672922 4.945027 5.919849 25 C 3.989908 7.229169 7.722877 6.399288 7.376656 26 C 4.707320 8.081541 9.056303 7.371523 8.335277 27 C 6.081132 9.169133 10.097958 8.701889 9.672215 28 C 6.768956 9.491067 9.988763 9.169085 10.147504 29 C 6.299566 8.783804 8.803222 8.416188 9.385195 30 C 4.983998 7.642663 7.592662 7.032631 8.001063 31 C 8.198772 10.749541 11.244599 10.595276 11.573605 32 H 7.348953 6.905372 5.481843 4.582765 3.631180 33 H 7.407193 7.256805 2.725765 4.921042 4.569540 34 H 3.018606 2.587638 4.476114 2.442738 2.842223 35 H 6.285858 2.669511 4.491255 6.025091 6.380965 36 H 3.735090 5.614761 3.055816 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281858 6.153194 38 H 4.433347 8.068335 9.393103 7.233354 8.164774 39 H 6.777824 9.914755 11.110793 9.496978 10.454726 40 H 7.123268 9.274609 8.944600 9.028395 9.979599 41 H 4.916996 7.244197 6.670710 6.577838 7.518988 42 H 5.272420 6.494233 2.225723 3.351859 3.511359 43 H 4.670725 6.973357 3.800991 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631719 6.149768 0.000000 10 N 15.705005 14.236688 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204237 14.605614 13 C 3.609086 2.433097 1.453518 4.888173 12.315450 14 C 4.484006 2.892872 2.443153 3.775323 11.368029 15 C 4.972783 3.805768 3.318904 3.610001 10.981124 16 C 5.597738 4.305525 4.239017 4.034938 11.145329 17 C 6.194041 5.264378 5.171963 4.840990 11.401328 18 C 6.469058 5.932643 5.542198 5.118255 11.272103 19 C 5.715804 5.420862 4.766327 5.066562 11.466079 20 C 4.815668 4.329893 3.560370 4.530880 11.476774 21 C 5.798747 4.358206 3.772315 2.408734 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168487 2.302758 7.767648 24 C 9.313154 7.569955 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820492 10.043441 9.749967 3.742852 4.826564 27 C 13.055956 11.343383 10.981325 4.878061 3.505847 28 C 13.238238 11.693912 11.181092 5.072015 2.591290 29 C 12.208335 10.805623 10.183194 4.219053 3.506930 30 C 10.880797 9.433905 8.845024 2.834874 4.828224 31 C 14.597871 13.098616 12.548915 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348750 14.523532 34 H 5.899907 4.285015 4.496691 4.121357 11.230646 35 H 7.507779 7.015455 6.624486 5.558405 11.031478 36 H 6.055548 4.902424 4.049971 2.562277 9.697840 37 H 10.039428 8.014989 8.054926 3.345665 7.735857 38 H 11.859084 9.958326 9.807028 4.102719 5.627154 39 H 13.963720 12.180896 11.888029 5.843205 3.487288 40 H 12.528794 11.279683 10.551754 4.847799 3.489255 41 H 10.106171 8.806833 8.110784 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117689 43 H 4.151311 2.776760 2.082976 5.066564 12.358645 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612198 1.516171 0.000000 15 C 4.731658 4.148061 2.692723 1.563601 0.000000 16 C 5.132440 5.062411 3.899586 2.590132 1.480741 17 C 5.867312 5.754838 4.988123 3.820769 2.452039 18 C 6.439253 5.894801 5.303421 4.366664 2.817584 19 C 5.903433 4.977922 4.498850 3.876073 2.431467 20 C 4.958846 3.928392 3.173278 2.670065 1.470810 21 C 5.506202 4.804835 2.594686 1.469092 1.578584 22 C 6.625658 6.179688 3.870166 2.618190 2.687879 23 C 8.501737 8.398493 6.064311 4.790499 4.901876 24 C 8.810604 8.385144 6.021589 4.834085 4.744963 25 C 10.213667 9.657649 7.296265 6.185330 5.978914 26 C 11.294006 10.883960 8.493403 7.339848 7.189663 27 C 12.587101 12.074274 9.690151 8.585294 8.363778 28 C 12.906621 12.178421 9.852163 8.844089 8.515876 29 C 11.981616 11.103534 8.848223 7.919876 7.528623 30 C 10.617396 9.800574 7.522726 6.552119 6.202368 31 C 14.303604 13.513956 11.208091 10.236552 9.872006 32 H 1.080547 3.136106 4.464358 4.894640 5.513932 33 H 3.149958 1.079869 2.880973 4.053456 4.430296 34 H 5.197542 5.479518 4.174301 2.767262 2.220008 35 H 7.501001 6.944293 6.341647 5.369185 3.808622 36 H 5.981100 4.911005 2.752457 2.177437 2.208696 37 H 9.265879 9.315648 7.002900 5.730057 5.880672 38 H 11.218140 11.004262 8.612790 7.405089 7.358877 39 H 13.434723 13.015315 10.614156 9.482872 9.297322 40 H 12.413082 11.377946 9.217072 8.392192 7.929559 41 H 9.946228 8.985024 6.792059 5.917247 5.504187 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738555 4.072442 3.649118 2.647985 22 C 3.121593 4.174627 4.698646 4.621203 3.882738 23 C 4.785883 5.661891 6.402814 6.682495 6.159557 24 C 4.870216 5.629387 6.069198 6.227921 5.781367 25 C 6.118872 6.704872 6.957902 7.136209 6.837812 26 C 7.170673 7.730453 8.093559 8.394601 8.130063 27 C 8.376593 8.835401 9.065501 9.361890 9.187241 28 C 8.673037 9.045962 9.053631 9.244697 9.142641 29 C 7.833421 8.193683 8.059695 8.123947 8.020970 30 C 6.530052 6.990664 6.953402 6.993811 6.790557 31 C 10.033621 10.335288 10.259542 10.452771 10.419149 32 H 5.683709 6.352582 7.050792 6.664116 5.818015 33 H 5.512097 6.108361 5.997779 4.906483 3.912812 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392220 4.390445 3.713415 2.720267 37 H 5.619681 6.445038 7.273492 7.654799 7.171866 38 H 7.207271 7.828891 8.374213 8.754123 8.438660 39 H 9.226009 9.678017 9.978973 10.341469 10.175434 40 H 8.335910 8.617540 8.306576 8.277454 8.240789 41 H 5.999280 6.448131 6.267704 6.160416 5.941947 42 H 4.300917 5.232549 5.251338 4.240193 2.941509 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306976 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338138 7.345652 9.049409 9.481288 10.915272 33 H 5.014021 6.460818 8.788444 8.611790 9.788548 34 H 2.958762 3.085246 4.333430 4.716028 6.054156 35 H 4.906551 5.345609 6.812933 6.394508 7.102581 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149636 6.477905 6.206919 7.349203 43 H 3.054661 4.068436 6.032759 6.077619 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782023 11.406997 33 H 11.075721 12.195970 12.177652 11.026458 9.778881 34 H 6.963858 8.241719 8.708405 8.008076 6.685956 35 H 8.175105 9.033799 8.953252 7.990070 7.009709 36 H 6.265375 7.323527 7.298474 6.198986 4.910454 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735903 9.743104 8.636428 7.371662 43 H 8.471506 9.675037 9.898393 8.962355 7.650812 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099753 5.614545 6.077587 0.000000 35 H 10.073766 8.081551 6.992012 4.187408 0.000000 36 H 8.612405 6.909139 4.890153 3.967741 5.156851 37 H 6.630016 9.733929 9.761044 5.041221 7.628314 38 H 4.579614 11.774444 11.296496 6.840784 8.508345 39 H 2.672859 14.056275 13.178024 9.011581 9.923286 40 H 2.673562 13.262167 11.200365 8.629472 8.180761 41 H 4.594748 10.787899 8.889000 6.301304 6.373033 42 H 11.045028 5.197813 2.576430 4.786306 6.235074 43 H 11.252531 4.795471 3.548609 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629248 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507731 6.336550 4.950243 4.296534 0.000000 41 H 4.091391 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879426 10.712782 8.882901 43 H 3.189330 6.905933 8.536011 10.559281 9.376660 41 42 43 41 H 0.000000 42 H 6.533361 0.000000 43 H 6.995652 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965231491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000019 -0.000016 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1949 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2828 105. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 0.000000129 -0.000000449 2 9 0.000000594 0.000001969 -0.000000411 3 9 0.000001522 -0.000000205 0.000000528 4 8 -0.000000548 -0.000000039 -0.000000168 5 1 -0.000000533 -0.000000057 -0.000000204 6 7 0.000000741 -0.000000374 0.000000491 7 7 -0.000000099 -0.000000400 0.000000051 8 7 0.000000321 -0.000000608 0.000000297 9 7 -0.000000238 -0.000000188 -0.000000076 10 7 -0.000000458 -0.000000171 0.000000039 11 6 0.000000185 -0.000000243 0.000000195 12 6 0.000000832 -0.000000678 0.000000403 13 6 0.000000188 -0.000000855 0.000000355 14 6 -0.000000037 -0.000000431 0.000000097 15 6 0.000000560 0.000000214 0.000000198 16 6 0.000000196 0.000000920 -0.000000215 17 6 0.000000800 0.000001401 -0.000000144 18 6 0.000001364 0.000001255 0.000000090 19 6 0.000001493 0.000000697 0.000000342 20 6 0.000000951 0.000000180 0.000000379 21 6 0.000000102 -0.000000250 0.000000020 22 6 -0.000000343 -0.000000107 -0.000000021 23 6 -0.000001197 0.000000149 -0.000000512 24 6 -0.000000711 -0.000000020 -0.000000242 25 6 -0.000000658 -0.000000075 -0.000000224 26 6 -0.000001139 0.000000067 -0.000000427 27 6 -0.000001065 0.000000040 -0.000000392 28 6 -0.000000539 -0.000000133 -0.000000128 29 6 -0.000000063 -0.000000305 0.000000063 30 6 -0.000000120 -0.000000226 0.000000055 31 6 -0.000000423 -0.000000289 -0.000000253 32 1 -0.000000021 0.000000026 -0.000000006 33 1 0.000001205 -0.000000946 0.000000755 34 1 -0.000000170 0.000000941 -0.000000353 35 1 0.000001609 0.000001580 0.000000061 36 1 0.000000402 -0.000000612 0.000000363 37 1 -0.000001640 0.000000320 -0.000000691 38 1 -0.000001544 0.000000228 -0.000000638 39 1 -0.000001429 0.000000149 -0.000000582 40 1 0.000000348 -0.000000450 0.000000264 41 1 0.000000229 -0.000000376 0.000000207 42 1 0.000000587 -0.000001018 0.000000547 43 1 -0.000000187 -0.000001208 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000027 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 94 DE= 1.27D-11 DEPred=-3.17D-11 R=-4.02D-01 Trust test=-4.02D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00268 0.00316 0.00427 0.00986 Eigenvalues --- 0.01262 0.01512 0.01566 0.01597 0.01827 Eigenvalues --- 0.01893 0.01974 0.02004 0.02080 0.02119 Eigenvalues --- 0.02143 0.02172 0.02184 0.02208 0.02215 Eigenvalues --- 0.02234 0.02242 0.02278 0.02329 0.02446 Eigenvalues --- 0.02493 0.02544 0.02603 0.02648 0.02869 Eigenvalues --- 0.03444 0.03820 0.04834 0.05293 0.05736 Eigenvalues --- 0.05871 0.05914 0.06696 0.06885 0.07532 Eigenvalues --- 0.08228 0.08499 0.09227 0.10355 0.12565 Eigenvalues --- 0.13144 0.14514 0.15773 0.15884 0.15970 Eigenvalues --- 0.15998 0.16002 0.16011 0.16031 0.16099 Eigenvalues --- 0.16610 0.17704 0.19914 0.20565 0.21205 Eigenvalues --- 0.22052 0.22492 0.22932 0.23024 0.24039 Eigenvalues --- 0.24088 0.24354 0.24450 0.24869 0.25013 Eigenvalues --- 0.25712 0.25913 0.26435 0.27117 0.28785 Eigenvalues --- 0.29779 0.30084 0.30852 0.32026 0.32622 Eigenvalues --- 0.33369 0.34326 0.34471 0.34962 0.35153 Eigenvalues --- 0.35263 0.35374 0.35379 0.35465 0.35474 Eigenvalues --- 0.35504 0.35669 0.35767 0.35848 0.36011 Eigenvalues --- 0.36109 0.36439 0.36812 0.40893 0.42541 Eigenvalues --- 0.42780 0.44106 0.44771 0.46156 0.46488 Eigenvalues --- 0.46906 0.48102 0.48480 0.49390 0.49982 Eigenvalues --- 0.51439 0.51912 0.52353 0.52834 0.53497 Eigenvalues --- 0.54995 0.56428 0.57274 0.59078 0.61014 Eigenvalues --- 0.64977 0.67564 1.34928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.13276417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77794 0.22206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 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0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.850283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709334 5.285937 7.306051 2 9 0 -1.132019 7.888756 3.767511 3 9 0 3.824115 9.716029 3.925538 4 8 0 3.137203 5.681920 4.877142 5 1 0 3.382475 5.430044 3.960829 6 7 0 5.340645 7.387223 0.974999 7 7 0 4.515216 5.989803 2.530334 8 7 0 5.004575 7.109610 3.115729 9 7 0 2.011230 7.549458 8.469799 10 7 0 -0.426736 9.364335 15.448266 11 6 0 4.736988 6.207075 1.248177 12 6 0 5.486755 7.928402 2.170742 13 6 0 4.929780 7.268106 4.558643 14 6 0 3.523755 6.994317 5.055542 15 6 0 2.376767 8.047390 4.913039 16 6 0 1.038656 7.524820 4.553910 17 6 0 0.082881 8.355056 4.103149 18 6 0 0.275925 9.786750 4.206027 19 6 0 1.551915 10.216171 4.186377 20 6 0 2.586355 9.399774 4.374140 21 6 0 3.027481 7.622829 6.287174 22 6 0 2.277761 6.933949 7.357449 23 6 0 1.070691 5.488965 8.885068 24 6 0 1.324046 6.746132 9.352990 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255313 6.518274 11.610238 27 6 0 -0.098467 7.045807 12.839123 28 6 0 0.231083 8.369215 13.147877 29 6 0 0.915482 9.152977 12.215259 30 6 0 1.264248 8.615021 10.988351 31 6 0 -0.133007 8.920116 14.420711 32 1 0 4.453399 5.489537 0.491673 33 1 0 5.923037 8.890431 2.394964 34 1 0 0.834128 6.469434 4.670652 35 1 0 -0.580767 10.405298 4.467102 36 1 0 3.631558 8.428664 6.690247 37 1 0 0.555336 4.676031 9.373827 38 1 0 -0.007031 5.490387 11.388557 39 1 0 -0.628944 6.437801 13.562612 40 1 0 1.170662 10.178750 12.454950 41 1 0 1.794219 9.215678 10.260164 42 1 0 5.267056 8.269173 4.807788 43 1 0 5.591560 6.537615 5.030686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308823 0.981443 0.000000 6 N 7.595001 7.067180 4.053255 4.794783 4.071874 7 N 5.583537 6.085055 4.038437 2.738836 1.908599 8 N 5.634110 6.220103 2.973667 2.937338 2.483212 9 N 2.563002 5.666273 5.350785 4.202701 5.167498 10 N 9.353705 11.794694 12.286851 11.747787 12.725956 11 C 6.834692 6.604569 4.507145 4.000561 3.130009 12 C 6.900937 6.808775 3.006541 4.229856 3.724808 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961191 16 C 3.610635 2.337243 3.599310 2.811522 3.198955 17 C 4.724768 1.343901 3.985051 4.132022 4.411719 18 C 5.649968 2.403536 3.559962 5.048459 5.356460 19 C 5.836468 3.577123 2.341170 4.852806 5.129213 20 C 5.127273 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066327 7.074345 4.513443 5.440216 24 C 2.543732 6.207691 6.672921 4.945027 5.919850 25 C 3.989908 7.229162 7.722876 6.399288 7.376657 26 C 4.707320 8.081539 9.056302 7.371523 8.335277 27 C 6.081132 9.169129 10.097957 8.701889 9.672215 28 C 6.768956 9.491057 9.988761 9.169086 10.147505 29 C 6.299566 8.783789 8.803219 8.416189 9.385196 30 C 4.983998 7.642649 7.592659 7.032632 8.001064 31 C 8.198772 10.749530 11.244597 10.595276 11.573606 32 H 7.348952 6.905380 5.481849 4.582764 3.631179 33 H 7.407189 7.256793 2.725755 4.921039 4.569537 34 H 3.018606 2.587638 4.476115 2.442738 2.842227 35 H 6.285861 2.669511 4.491255 6.025092 6.380968 36 H 3.735089 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678289 8.109893 5.281858 6.153194 38 H 4.433347 8.068340 9.393104 7.233354 8.164774 39 H 6.777823 9.914754 11.110793 9.496979 10.454726 40 H 7.123268 9.274589 8.944596 9.028396 9.979600 41 H 4.916996 7.244179 6.670706 6.577839 7.518989 42 H 5.272419 6.494232 2.225721 3.351859 3.511358 43 H 4.670724 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149768 0.000000 10 N 15.705003 14.236690 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605613 13 C 3.609086 2.433097 1.453518 4.888173 12.315452 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972781 3.805773 3.318905 3.609999 10.981120 16 C 5.597735 4.305532 4.239018 4.034934 11.145322 17 C 6.194037 5.264386 5.171963 4.840987 11.401318 18 C 6.469054 5.932650 5.542198 5.118253 11.272094 19 C 5.715800 5.420869 4.766327 5.066561 11.466073 20 C 4.815665 4.329899 3.560371 4.530879 11.476770 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578009 2.458231 5.386504 26 C 11.820490 10.043442 9.749967 3.742852 4.826564 27 C 13.055954 11.343384 10.981325 4.878061 3.505847 28 C 13.238236 11.693914 11.181092 5.072015 2.591290 29 C 12.208334 10.805625 10.183196 4.219053 3.506930 30 C 10.880796 9.433908 8.845026 2.834874 4.828224 31 C 14.597870 13.098618 12.548916 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523529 34 H 5.899905 4.285023 4.496692 4.121352 11.230637 35 H 7.507774 7.015462 6.624486 5.558404 11.031468 36 H 6.055547 4.902425 4.049971 2.562278 9.697841 37 H 10.039425 8.014989 8.054926 3.345665 7.735856 38 H 11.859082 9.958326 9.807026 4.102719 5.627154 39 H 13.963717 12.180897 11.888029 5.843205 3.487289 40 H 12.528793 11.279686 10.551756 4.847799 3.489255 41 H 10.106170 8.806836 8.110786 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151313 2.776757 2.082976 5.066565 12.358649 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731660 4.148057 2.692723 1.563602 0.000000 16 C 5.132443 5.062406 3.899586 2.590132 1.480741 17 C 5.867315 5.754832 4.988123 3.820769 2.452039 18 C 6.439257 5.894794 5.303421 4.366664 2.817584 19 C 5.903436 4.977916 4.498850 3.876073 2.431467 20 C 4.958850 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790499 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657647 7.296266 6.185330 5.978912 26 C 11.294005 10.883958 8.493403 7.339848 7.189662 27 C 12.587101 12.074272 9.690152 8.585294 8.363776 28 C 12.906622 12.178420 9.852165 8.844090 8.515873 29 C 11.981616 11.103533 8.848226 7.919877 7.528618 30 C 10.617396 9.800574 7.522729 6.552120 6.202364 31 C 14.303604 13.513954 11.208093 10.236552 9.872003 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430288 34 H 5.197546 5.479515 4.174302 2.767262 2.220008 35 H 7.501004 6.944286 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002900 5.730057 5.880672 38 H 11.218140 11.004259 8.612788 7.405089 7.358878 39 H 13.434722 13.015313 10.614155 9.482872 9.297321 40 H 12.413083 11.377946 9.217076 8.392192 7.929552 41 H 9.946229 8.985024 6.792063 5.917248 5.504180 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121592 4.174627 4.698646 4.621204 3.882738 23 C 4.785881 5.661890 6.402815 6.682496 6.159557 24 C 4.870213 5.629384 6.069197 6.227920 5.781366 25 C 6.118867 6.704867 6.957899 7.136207 6.837810 26 C 7.170671 7.730453 8.093560 8.394602 8.130063 27 C 8.376590 8.835399 9.065500 9.361890 9.187240 28 C 8.673030 9.045954 9.053624 9.244692 9.142638 29 C 7.833412 8.193671 8.059684 8.123939 8.020965 30 C 6.530043 6.990652 6.953391 6.993803 6.790552 31 C 10.033614 10.335279 10.259535 10.452766 10.419146 32 H 5.683715 6.352589 7.050798 6.664122 5.818020 33 H 5.512088 6.108350 5.997766 4.906471 3.912801 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619679 6.445036 7.273492 7.654800 7.171866 38 H 7.207273 7.828895 8.374219 8.754127 8.438662 39 H 9.226007 9.678017 9.978975 10.341470 10.175434 40 H 8.335899 8.617524 8.306560 8.277442 8.240782 41 H 5.999267 6.448115 6.267688 6.160405 5.941940 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481288 10.915273 33 H 5.014016 6.460814 8.788440 8.611786 9.788545 34 H 2.958761 3.085244 4.333427 4.716023 6.054150 35 H 4.906552 5.345610 6.812934 6.394506 7.102578 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054660 4.068436 6.032759 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649176 12.782024 11.406997 33 H 11.075717 12.195967 12.177650 11.026456 9.778879 34 H 6.963855 8.241715 8.708397 8.008066 6.685946 35 H 8.175107 9.033799 8.953245 7.990056 7.009697 36 H 6.265375 7.323527 7.298476 6.198988 4.910456 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735903 9.743107 8.636431 7.371665 43 H 8.471506 9.675037 9.898397 8.962361 7.650818 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099745 5.614552 6.077580 0.000000 35 H 10.073757 8.081558 6.991998 4.187408 0.000000 36 H 8.612406 6.909140 4.890150 3.967740 5.156853 37 H 6.630016 9.733928 9.761041 5.041218 7.628314 38 H 4.579614 11.774444 11.296492 6.840785 8.508352 39 H 2.672859 14.056275 13.178020 9.011578 9.923288 40 H 2.673562 13.262167 11.200364 8.629460 8.180742 41 H 4.594748 10.787900 8.888998 6.301292 6.373015 42 H 11.045031 5.197813 2.576430 4.786305 6.235073 43 H 11.252535 4.795469 3.548613 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091394 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879424 10.712782 8.882906 43 H 3.189329 6.905934 8.536008 10.559280 9.376667 41 42 43 41 H 0.000000 42 H 6.533366 0.000000 43 H 6.995659 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966545748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000005 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 909 273. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001061 0.000000154 -0.000000450 2 9 0.000000607 0.000001942 -0.000000409 3 9 0.000001479 -0.000000225 0.000000537 4 8 -0.000000554 -0.000000105 -0.000000155 5 1 -0.000000522 -0.000000065 -0.000000194 6 7 0.000000827 -0.000000488 0.000000412 7 7 -0.000000209 -0.000000283 0.000000019 8 7 0.000000324 -0.000000691 0.000000354 9 7 -0.000000211 -0.000000221 -0.000000073 10 7 -0.000000420 -0.000000222 -0.000000003 11 6 0.000000167 -0.000000224 0.000000163 12 6 0.000000871 -0.000000679 0.000000490 13 6 0.000000156 -0.000000828 0.000000356 14 6 0.000000037 -0.000000287 0.000000126 15 6 0.000000493 0.000000146 0.000000174 16 6 0.000000147 0.000000914 -0.000000275 17 6 0.000000863 0.000001574 -0.000000167 18 6 0.000001320 0.000001109 0.000000130 19 6 0.000001366 0.000000730 0.000000318 20 6 0.000001103 0.000000249 0.000000406 21 6 0.000000107 -0.000000314 0.000000160 22 6 -0.000000392 -0.000000079 -0.000000087 23 6 -0.000001216 0.000000143 -0.000000473 24 6 -0.000000719 0.000000008 -0.000000263 25 6 -0.000000652 -0.000000063 -0.000000228 26 6 -0.000001187 0.000000084 -0.000000430 27 6 -0.000001082 0.000000116 -0.000000396 28 6 -0.000000543 -0.000000142 -0.000000094 29 6 -0.000000061 -0.000000359 0.000000138 30 6 -0.000000087 -0.000000251 0.000000058 31 6 -0.000000435 -0.000000249 -0.000000272 32 1 -0.000000034 0.000000034 -0.000000022 33 1 0.000001233 -0.000000939 0.000000744 34 1 -0.000000167 0.000000925 -0.000000364 35 1 0.000001656 0.000001575 0.000000048 36 1 0.000000405 -0.000000608 0.000000331 37 1 -0.000001630 0.000000300 -0.000000687 38 1 -0.000001585 0.000000243 -0.000000667 39 1 -0.000001464 0.000000167 -0.000000602 40 1 0.000000395 -0.000000479 0.000000282 41 1 0.000000271 -0.000000393 0.000000214 42 1 0.000000608 -0.000001008 0.000000552 43 1 -0.000000206 -0.000001210 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000650 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 0.000000055 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 95 DE= -9.55D-12 DEPred=-2.85D-12 R= 3.35D+00 Trust test= 3.35D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00043 0.00201 0.00355 0.00574 0.00975 Eigenvalues --- 0.01280 0.01555 0.01571 0.01597 0.01828 Eigenvalues --- 0.01893 0.01983 0.01997 0.02088 0.02119 Eigenvalues --- 0.02143 0.02173 0.02184 0.02213 0.02220 Eigenvalues --- 0.02234 0.02248 0.02279 0.02328 0.02453 Eigenvalues --- 0.02493 0.02542 0.02602 0.02643 0.02889 Eigenvalues --- 0.03457 0.03892 0.04398 0.05311 0.05718 Eigenvalues --- 0.05881 0.05915 0.06694 0.06859 0.07533 Eigenvalues --- 0.08288 0.08422 0.09226 0.10466 0.12338 Eigenvalues --- 0.13176 0.14353 0.15802 0.15887 0.15968 Eigenvalues --- 0.16001 0.16007 0.16015 0.16033 0.16094 Eigenvalues --- 0.16734 0.17682 0.19968 0.20543 0.21216 Eigenvalues --- 0.22059 0.22567 0.22943 0.23082 0.24045 Eigenvalues --- 0.24084 0.24365 0.24433 0.24931 0.25014 Eigenvalues --- 0.25673 0.25820 0.26416 0.27336 0.28815 Eigenvalues --- 0.29604 0.30059 0.30942 0.32150 0.32598 Eigenvalues --- 0.33370 0.34330 0.34411 0.34958 0.35149 Eigenvalues --- 0.35280 0.35377 0.35406 0.35471 0.35481 Eigenvalues --- 0.35517 0.35682 0.35796 0.35852 0.36006 Eigenvalues --- 0.36075 0.36412 0.36818 0.40834 0.42515 Eigenvalues --- 0.42780 0.44092 0.45132 0.46155 0.46466 Eigenvalues --- 0.46926 0.48106 0.48480 0.49585 0.50013 Eigenvalues --- 0.51533 0.51942 0.52370 0.52909 0.53840 Eigenvalues --- 0.54813 0.56438 0.57618 0.59134 0.61158 Eigenvalues --- 0.65010 0.67527 1.30092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.27687305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28182 0.71818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 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0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 0.00000 -0.00000 2.79151 R33 2.04994 0.00000 -0.00000 0.00000 -0.00000 2.04994 R34 2.57974 0.00000 -0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 -0.00000 2.03997 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 -0.00000 0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 -0.00000 0.00000 2.61412 R40 2.04799 0.00000 -0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 0.00000 1.55317 A2 1.87006 -0.00000 -0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 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-0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.724541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709332 5.285937 7.306052 2 9 0 -1.132020 7.888751 3.767507 3 9 0 3.824112 9.716029 3.925535 4 8 0 3.137203 5.681920 4.877143 5 1 0 3.382473 5.430045 3.960829 6 7 0 5.340654 7.387224 0.975001 7 7 0 4.515210 5.989809 2.530333 8 7 0 5.004576 7.109612 3.115730 9 7 0 2.011228 7.549458 8.469799 10 7 0 -0.426730 9.364335 15.448269 11 6 0 4.736987 6.207080 1.248177 12 6 0 5.486766 7.928400 2.170745 13 6 0 4.929779 7.268107 4.558644 14 6 0 3.523754 6.994318 5.055543 15 6 0 2.376765 8.047388 4.913038 16 6 0 1.038655 7.524816 4.553907 17 6 0 0.082879 8.355052 4.103145 18 6 0 0.275922 9.786746 4.206024 19 6 0 1.551910 10.216168 4.186375 20 6 0 2.586351 9.399773 4.374138 21 6 0 3.027478 7.622830 6.287174 22 6 0 2.277758 6.933950 7.357448 23 6 0 1.070690 5.488965 8.885069 24 6 0 1.324045 6.746132 9.352990 25 6 0 0.940340 7.292941 10.667592 26 6 0 0.255309 6.518276 11.610238 27 6 0 -0.098469 7.045809 12.839123 28 6 0 0.231086 8.369215 13.147879 29 6 0 0.915487 9.152976 12.215262 30 6 0 1.264252 8.615020 10.988353 31 6 0 -0.133002 8.920116 14.420713 32 1 0 4.453396 5.489545 0.491671 33 1 0 5.923054 8.890427 2.394969 34 1 0 0.834128 6.469430 4.670648 35 1 0 -0.580772 10.405293 4.467100 36 1 0 3.631553 8.428665 6.690247 37 1 0 0.555336 4.676031 9.373829 38 1 0 -0.007038 5.490390 11.388555 39 1 0 -0.628948 6.437804 13.562611 40 1 0 1.170671 10.178748 12.454953 41 1 0 1.794225 9.215676 10.260166 42 1 0 5.267054 8.269174 4.807789 43 1 0 5.591559 6.537617 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960361 5.284615 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144245 4.308821 0.981443 0.000000 6 N 7.595005 7.067187 4.053256 4.794786 4.071877 7 N 5.583536 6.085046 4.038430 2.738835 1.908598 8 N 5.634111 6.220102 2.973666 2.937339 2.483214 9 N 2.563002 5.666275 5.350786 4.202701 5.167498 10 N 9.353705 11.794702 12.286853 11.747787 12.725956 11 C 6.834694 6.604565 4.507140 4.000562 3.130011 12 C 6.900941 6.808784 3.006546 4.229859 3.724812 13 C 4.674241 6.144633 2.759646 2.414697 2.475886 14 C 3.357899 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961188 16 C 3.610636 2.337243 3.599310 2.811522 3.198952 17 C 4.724767 1.343901 3.985050 4.132022 4.411716 18 C 5.649966 2.403536 3.559962 5.048459 5.356457 19 C 5.836467 3.577122 2.341170 4.852806 5.129211 20 C 5.127273 4.059246 1.353999 3.791950 4.069812 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680727 2.908288 3.875455 23 C 1.715336 6.066329 7.074346 4.513444 5.440216 24 C 2.543732 6.207694 6.672922 4.945028 5.919850 25 C 3.989908 7.229167 7.722877 6.399289 7.376657 26 C 4.707320 8.081542 9.056303 7.371524 8.335278 27 C 6.081132 9.169133 10.097958 8.701890 9.672216 28 C 6.768956 9.491064 9.988762 9.169086 10.147505 29 C 6.299566 8.783799 8.803221 8.416189 9.385196 30 C 4.983998 7.642657 7.592661 7.032632 8.001064 31 C 8.198772 10.749538 11.244598 10.595276 11.573605 32 H 7.348954 6.905371 5.481841 4.582765 3.631180 33 H 7.407194 7.256809 2.725767 4.921043 4.569541 34 H 3.018608 2.587638 4.476114 2.442738 2.842223 35 H 6.285859 2.669511 4.491255 6.025091 6.380964 36 H 3.735089 5.614761 3.055816 3.328113 4.062448 37 H 2.445280 6.678292 8.109894 5.281859 6.153195 38 H 4.433347 8.068339 9.393104 7.233355 8.164775 39 H 6.777824 9.914757 11.110794 9.496979 10.454727 40 H 7.123268 9.274600 8.944598 9.028395 9.979599 41 H 4.916996 7.244189 6.670708 6.577839 7.518988 42 H 5.272419 6.494233 2.225723 3.351859 3.511359 43 H 4.670724 6.973357 3.800991 2.603777 2.692838 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631718 6.149768 0.000000 10 N 15.705005 14.236688 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204237 14.605614 13 C 3.609086 2.433097 1.453518 4.888173 12.315449 14 C 4.484007 2.892872 2.443153 3.775323 11.368029 15 C 4.972785 3.805767 3.318904 3.610000 10.981122 16 C 5.597740 4.305523 4.239018 4.034937 11.145327 17 C 6.194043 5.264377 5.171963 4.840989 11.401324 18 C 6.469060 5.932642 5.542198 5.118253 11.272099 19 C 5.715805 5.420861 4.766327 5.066560 11.466076 20 C 4.815669 4.329892 3.560370 4.530880 11.476772 21 C 5.798747 4.358205 3.772315 2.408734 9.944349 22 C 7.093830 5.403576 5.045648 1.298928 8.870311 23 C 9.187227 7.245566 7.168488 2.302758 7.767648 24 C 9.313155 7.569955 7.251333 1.377527 6.860949 25 C 10.645092 8.982919 8.578009 2.458231 5.386504 26 C 11.820493 10.043441 9.749967 3.742852 4.826564 27 C 13.055957 11.343382 10.981325 4.878061 3.505847 28 C 13.238238 11.693912 11.181091 5.072015 2.591290 29 C 12.208335 10.805622 10.183195 4.219053 3.506930 30 C 10.880797 9.433905 8.845025 2.834874 4.828224 31 C 14.597871 13.098615 12.548915 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348750 14.523532 34 H 5.899910 4.285015 4.496692 4.121356 11.230644 35 H 7.507781 7.015453 6.624486 5.558403 11.031473 36 H 6.055548 4.902423 4.049970 2.562277 9.697840 37 H 10.039429 8.014989 8.054927 3.345665 7.735857 38 H 11.859085 9.958326 9.807027 4.102719 5.627155 39 H 13.963720 12.180896 11.888029 5.843205 3.487289 40 H 12.528794 11.279683 10.551754 4.847799 3.489255 41 H 10.106171 8.806833 8.110784 2.455359 5.645454 42 H 3.933639 3.308713 2.067981 4.952647 12.117688 43 H 4.151311 2.776761 2.082977 5.066564 12.358646 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612199 1.516171 0.000000 15 C 4.731658 4.148063 2.692723 1.563601 0.000000 16 C 5.132440 5.062413 3.899586 2.590132 1.480741 17 C 5.867312 5.754840 4.988123 3.820769 2.452039 18 C 6.439253 5.894803 5.303421 4.366664 2.817584 19 C 5.903432 4.977924 4.498850 3.876073 2.431467 20 C 4.958846 3.928393 3.173278 2.670066 1.470810 21 C 5.506201 4.804836 2.594685 1.469092 1.578584 22 C 6.625658 6.179688 3.870166 2.618190 2.687878 23 C 8.501737 8.398494 6.064311 4.790499 4.901876 24 C 8.810604 8.385144 6.021589 4.834085 4.744962 25 C 10.213667 9.657650 7.296265 6.185330 5.978914 26 C 11.294006 10.883961 8.493403 7.339848 7.189663 27 C 12.587101 12.074274 9.690151 8.585294 8.363777 28 C 12.906621 12.178421 9.852163 8.844089 8.515875 29 C 11.981615 11.103534 8.848224 7.919876 7.528621 30 C 10.617396 9.800575 7.522727 6.552119 6.202366 31 C 14.303603 13.513956 11.208090 10.236551 9.872005 32 H 1.080547 3.136106 4.464358 4.894640 5.513931 33 H 3.149958 1.079869 2.880973 4.053458 4.430298 34 H 5.197542 5.479521 4.174302 2.767262 2.220008 35 H 7.501001 6.944296 6.341647 5.369185 3.808622 36 H 5.981099 4.911005 2.752456 2.177437 2.208696 37 H 9.265880 9.315649 7.002900 5.730057 5.880673 38 H 11.218141 11.004263 8.612789 7.405089 7.358878 39 H 13.434723 13.015316 10.614155 9.482872 9.297322 40 H 12.413081 11.377947 9.217072 8.392191 7.929556 41 H 9.946228 8.985024 6.792060 5.917247 5.504183 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891907 3.181907 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647985 22 C 3.121593 4.174627 4.698645 4.621203 3.882738 23 C 4.785883 5.661892 6.402815 6.682495 6.159557 24 C 4.870215 5.629386 6.069197 6.227920 5.781367 25 C 6.118871 6.704870 6.957900 7.136207 6.837812 26 C 7.170674 7.730454 8.093559 8.394601 8.130063 27 C 8.376593 8.835401 9.065500 9.361890 9.187240 28 C 8.673035 9.045959 9.053627 9.244694 9.142640 29 C 7.833418 8.193678 8.059689 8.123942 8.020968 30 C 6.530048 6.990659 6.953396 6.993806 6.790554 31 C 10.033619 10.335285 10.259539 10.452768 10.419148 32 H 5.683708 6.352581 7.050791 6.664115 5.818013 33 H 5.512101 6.108365 5.997784 4.906488 3.912815 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088431 2.159376 3.324211 36 H 3.479082 4.392220 4.390445 3.713415 2.720268 37 H 5.619682 6.445038 7.273492 7.654800 7.171867 38 H 7.207273 7.828894 8.374216 8.754125 8.438661 39 H 9.226010 9.678018 9.978974 10.341469 10.175434 40 H 8.335905 8.617532 8.306568 8.277447 8.240785 41 H 5.999274 6.448123 6.267695 6.160409 5.941943 42 H 4.300916 5.232549 5.251338 4.240193 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338138 7.345652 9.049410 9.481288 10.915272 33 H 5.014022 6.460819 8.788445 8.611791 9.788549 34 H 2.958762 3.085246 4.333430 4.716027 6.054155 35 H 4.906550 5.345608 6.812933 6.394506 7.102579 36 H 1.084779 2.124169 4.474048 3.904576 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206918 7.349202 43 H 3.054660 4.068436 6.032758 6.077619 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649175 12.782022 11.406996 33 H 11.075721 12.195971 12.177653 11.026459 9.778882 34 H 6.963858 8.241719 8.708403 8.008073 6.685952 35 H 8.175106 9.033799 8.953248 7.990063 7.009703 36 H 6.265375 7.323526 7.298474 6.198986 4.910454 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628820 9.735902 9.743104 8.636428 7.371662 43 H 8.471505 9.675036 9.898394 8.962357 7.650814 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099751 5.614546 6.077590 0.000000 35 H 10.073761 8.081550 6.992016 4.187408 0.000000 36 H 8.612404 6.909138 4.890154 3.967741 5.156851 37 H 6.630016 9.733930 9.761045 5.041222 7.628314 38 H 4.579614 11.774445 11.296496 6.840787 8.508348 39 H 2.672858 14.056276 13.178024 9.011582 9.923287 40 H 2.673562 13.262165 11.200366 8.629468 8.180751 41 H 4.594748 10.787898 8.889001 6.301299 6.373023 42 H 11.045028 5.197813 2.576430 4.786306 6.235073 43 H 11.252531 4.795472 3.548608 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507732 6.336550 4.950243 4.296534 0.000000 41 H 4.091392 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879424 10.712781 8.882902 43 H 3.189329 6.905933 8.536009 10.559279 9.376662 41 42 43 41 H 0.000000 42 H 6.533362 0.000000 43 H 6.995654 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965358993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3253 358. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1159 226. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001078 0.000000132 -0.000000448 2 9 0.000000529 0.000001952 -0.000000421 3 9 0.000001316 -0.000000254 0.000000592 4 8 -0.000000572 -0.000000086 -0.000000163 5 1 -0.000000534 -0.000000065 -0.000000167 6 7 0.000000683 -0.000000390 0.000000377 7 7 0.000000046 -0.000000359 0.000000080 8 7 0.000000320 -0.000000616 0.000000347 9 7 -0.000000244 -0.000000182 -0.000000008 10 7 -0.000000386 -0.000000312 -0.000000249 11 6 0.000000180 -0.000000247 0.000000153 12 6 0.000000762 -0.000000730 0.000000547 13 6 0.000000197 -0.000000835 0.000000325 14 6 0.000000014 -0.000000335 0.000000055 15 6 0.000000480 0.000000280 0.000000112 16 6 0.000000374 0.000000846 -0.000000129 17 6 0.000000690 0.000001333 -0.000000170 18 6 0.000001332 0.000001277 0.000000066 19 6 0.000001683 0.000000736 0.000000320 20 6 0.000001140 0.000000207 0.000000355 21 6 0.000000083 -0.000000275 0.000000088 22 6 -0.000000331 -0.000000132 -0.000000073 23 6 -0.000001193 0.000000183 -0.000000496 24 6 -0.000000723 -0.000000031 -0.000000241 25 6 -0.000000662 -0.000000069 -0.000000212 26 6 -0.000001092 0.000000086 -0.000000474 27 6 -0.000001077 -0.000000037 -0.000000433 28 6 -0.000000533 -0.000000190 -0.000000195 29 6 -0.000000027 -0.000000253 0.000000004 30 6 -0.000000137 -0.000000292 0.000000011 31 6 -0.000000541 -0.000000055 0.000000203 32 1 -0.000000006 0.000000025 -0.000000025 33 1 0.000001182 -0.000000914 0.000000735 34 1 -0.000000181 0.000000954 -0.000000363 35 1 0.000001550 0.000001634 0.000000083 36 1 0.000000404 -0.000000613 0.000000342 37 1 -0.000001635 0.000000315 -0.000000702 38 1 -0.000001549 0.000000232 -0.000000635 39 1 -0.000001447 0.000000151 -0.000000558 40 1 0.000000352 -0.000000438 0.000000287 41 1 0.000000238 -0.000000372 0.000000214 42 1 0.000000584 -0.000001047 0.000000546 43 1 -0.000000190 -0.000001211 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000040 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 96 DE= 3.41D-11 DEPred=-7.72D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00063 0.00243 0.00337 0.00417 0.00979 Eigenvalues --- 0.01272 0.01511 0.01562 0.01583 0.01827 Eigenvalues --- 0.01887 0.01973 0.02010 0.02081 0.02119 Eigenvalues --- 0.02144 0.02172 0.02184 0.02206 0.02215 Eigenvalues --- 0.02234 0.02242 0.02277 0.02330 0.02447 Eigenvalues --- 0.02490 0.02543 0.02602 0.02640 0.02887 Eigenvalues --- 0.03431 0.03813 0.04724 0.05293 0.05719 Eigenvalues --- 0.05854 0.05946 0.06696 0.06823 0.07528 Eigenvalues --- 0.08205 0.08485 0.09221 0.10341 0.12697 Eigenvalues --- 0.13121 0.14622 0.15775 0.15882 0.15977 Eigenvalues --- 0.16001 0.16002 0.16011 0.16029 0.16102 Eigenvalues --- 0.16654 0.17685 0.19934 0.20525 0.21157 Eigenvalues --- 0.22052 0.22476 0.22936 0.23028 0.24038 Eigenvalues --- 0.24090 0.24348 0.24447 0.24892 0.25019 Eigenvalues --- 0.25715 0.25893 0.26367 0.27124 0.28770 Eigenvalues --- 0.29667 0.30124 0.30745 0.32055 0.32616 Eigenvalues --- 0.33357 0.34326 0.34438 0.34967 0.35153 Eigenvalues --- 0.35202 0.35365 0.35378 0.35461 0.35475 Eigenvalues --- 0.35504 0.35663 0.35773 0.35847 0.36004 Eigenvalues --- 0.36127 0.36446 0.36865 0.40978 0.42623 Eigenvalues --- 0.42784 0.44035 0.44407 0.46135 0.46403 Eigenvalues --- 0.46938 0.48227 0.48487 0.49446 0.49856 Eigenvalues --- 0.51475 0.51845 0.52363 0.53002 0.53574 Eigenvalues --- 0.55008 0.56410 0.57371 0.59130 0.61027 Eigenvalues --- 0.64999 0.67616 1.34319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.46148059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76900 0.23100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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-0.00000 0.00000 0.00155 D91 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D92 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000005 0.000004 NO Predicted change in Energy=-5.291722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709333 5.285937 7.306051 2 9 0 -1.132019 7.888753 3.767509 3 9 0 3.824114 9.716030 3.925538 4 8 0 3.137204 5.681920 4.877142 5 1 0 3.382478 5.430044 3.960829 6 7 0 5.340643 7.387224 0.974999 7 7 0 4.515221 5.989802 2.530335 8 7 0 5.004576 7.109611 3.115730 9 7 0 2.011230 7.549458 8.469799 10 7 0 -0.426733 9.364335 15.448268 11 6 0 4.736991 6.207073 1.248179 12 6 0 5.486752 7.928404 2.170742 13 6 0 4.929780 7.268107 4.558643 14 6 0 3.523755 6.994318 5.055542 15 6 0 2.376767 8.047390 4.913039 16 6 0 1.038656 7.524818 4.553909 17 6 0 0.082881 8.355054 4.103147 18 6 0 0.275924 9.786748 4.206025 19 6 0 1.551912 10.216170 4.186376 20 6 0 2.586353 9.399774 4.374140 21 6 0 3.027480 7.622829 6.287174 22 6 0 2.277760 6.933950 7.357449 23 6 0 1.070690 5.488965 8.885068 24 6 0 1.324045 6.746132 9.352990 25 6 0 0.940340 7.292940 10.667592 26 6 0 0.255308 6.518276 11.610236 27 6 0 -0.098471 7.045809 12.839121 28 6 0 0.231085 8.369214 13.147878 29 6 0 0.915488 9.152975 12.215262 30 6 0 1.264253 8.615019 10.988353 31 6 0 -0.133004 8.920115 14.420712 32 1 0 4.453405 5.489533 0.491675 33 1 0 5.923029 8.890435 2.394963 34 1 0 0.834128 6.469432 4.670650 35 1 0 -0.580770 10.405295 4.467100 36 1 0 3.631556 8.428664 6.690247 37 1 0 0.555335 4.676032 9.373827 38 1 0 -0.007041 5.490390 11.388553 39 1 0 -0.628952 6.437804 13.562609 40 1 0 1.170673 10.178747 12.454954 41 1 0 1.794228 9.215675 10.260168 42 1 0 5.267054 8.269175 4.807788 43 1 0 5.591561 6.537618 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845209 4.932308 4.201362 0.000000 5 H 3.743086 5.144250 4.308824 0.981443 0.000000 6 N 7.595001 7.067177 4.053256 4.794781 4.071872 7 N 5.583538 6.085058 4.038440 2.738836 1.908598 8 N 5.634111 6.220102 2.973668 2.937338 2.483211 9 N 2.563002 5.666275 5.350784 4.202701 5.167499 10 N 9.353705 11.794699 12.286850 11.747788 12.725957 11 C 6.834692 6.604570 4.507148 4.000560 3.130008 12 C 6.900937 6.808771 3.006540 4.229854 3.724807 13 C 4.674241 6.144632 2.759646 2.414697 2.475884 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961192 16 C 3.610635 2.337243 3.599310 2.811522 3.198957 17 C 4.724767 1.343901 3.985050 4.132021 4.411721 18 C 5.649966 2.403536 3.559962 5.048459 5.356461 19 C 5.836467 3.577123 2.341170 4.852806 5.129215 20 C 5.127272 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875456 23 C 1.715336 6.066327 7.074345 4.513444 5.440217 24 C 2.543732 6.207692 6.672921 4.945028 5.919850 25 C 3.989908 7.229164 7.722875 6.399289 7.376658 26 C 4.707320 8.081538 9.056301 7.371524 8.335279 27 C 6.081132 9.169129 10.097956 8.701890 9.672216 28 C 6.768956 9.491061 9.988760 9.169087 10.147505 29 C 6.299566 8.783796 8.803218 8.416189 9.385196 30 C 4.983998 7.642655 7.592659 7.032632 8.001065 31 C 8.198772 10.749534 11.244596 10.595277 11.573606 32 H 7.348952 6.905382 5.481852 4.582764 3.631178 33 H 7.407188 7.256787 2.725750 4.921037 4.569535 34 H 3.018605 2.587638 4.476115 2.442738 2.842228 35 H 6.285860 2.669511 4.491255 6.025092 6.380969 36 H 3.735089 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678289 8.109893 5.281859 6.153196 38 H 4.433347 8.068336 9.393102 7.233355 8.164776 39 H 6.777824 9.914753 11.110792 9.496980 10.454727 40 H 7.123268 9.274599 8.944596 9.028396 9.979600 41 H 4.916996 7.244188 6.670706 6.577839 7.518989 42 H 5.272420 6.494231 2.225721 3.351859 3.511357 43 H 4.670725 6.973357 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631722 6.149768 0.000000 10 N 15.705003 14.236691 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204234 14.605612 13 C 3.609086 2.433096 1.453518 4.888173 12.315451 14 C 4.484004 2.892875 2.443153 3.775323 11.368029 15 C 4.972780 3.805776 3.318905 3.610000 10.981120 16 C 5.597733 4.305535 4.239018 4.034935 11.145324 17 C 6.194035 5.264389 5.171963 4.840988 11.401322 18 C 6.469052 5.932654 5.542198 5.118254 11.272097 19 C 5.715799 5.420873 4.766328 5.066561 11.466075 20 C 4.815665 4.329903 3.560371 4.530879 11.476771 21 C 5.798744 4.358209 3.772315 2.408734 9.944349 22 C 7.093826 5.403579 5.045648 1.298928 8.870311 23 C 9.187223 7.245568 7.168487 2.302758 7.767649 24 C 9.313151 7.569957 7.251333 1.377527 6.860949 25 C 10.645089 8.982922 8.578009 2.458231 5.386504 26 C 11.820490 10.043443 9.749967 3.742852 4.826564 27 C 13.055954 11.343385 10.981325 4.878061 3.505847 28 C 13.238235 11.693915 11.181092 5.072015 2.591290 29 C 12.208333 10.805626 10.183195 4.219053 3.506930 30 C 10.880795 9.433908 8.845025 2.834874 4.828224 31 C 14.597869 13.098618 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348744 14.523527 34 H 5.899903 4.285025 4.496692 4.121353 11.230640 35 H 7.507773 7.015466 6.624486 5.558405 11.031472 36 H 6.055546 4.902426 4.049971 2.562278 9.697841 37 H 10.039425 8.014990 8.054926 3.345665 7.735857 38 H 11.859081 9.958327 9.807027 4.102719 5.627155 39 H 13.963717 12.180898 11.888029 5.843205 3.487289 40 H 12.528792 11.279686 10.551755 4.847799 3.489255 41 H 10.106169 8.806836 8.110785 2.455359 5.645454 42 H 3.933640 3.308714 2.067981 4.952647 12.117690 43 H 4.151313 2.776756 2.082976 5.066565 12.358647 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612194 1.516172 0.000000 15 C 4.731662 4.148055 2.692723 1.563602 0.000000 16 C 5.132444 5.062403 3.899586 2.590132 1.480741 17 C 5.867317 5.754828 4.988123 3.820769 2.452039 18 C 6.439259 5.894791 5.303421 4.366664 2.817584 19 C 5.903439 4.977913 4.498850 3.876074 2.431467 20 C 4.958852 3.928385 3.173278 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625658 6.179684 3.870166 2.618190 2.687878 23 C 8.501736 8.398490 6.064311 4.790499 4.901876 24 C 8.810604 8.385141 6.021590 4.834085 4.744961 25 C 10.213667 9.657647 7.296266 6.185330 5.978912 26 C 11.294006 10.883957 8.493404 7.339849 7.189661 27 C 12.587101 12.074271 9.690152 8.585294 8.363776 28 C 12.906622 12.178419 9.852164 8.844089 8.515873 29 C 11.981616 11.103532 8.848225 7.919877 7.528620 30 C 10.617396 9.800572 7.522728 6.552119 6.202365 31 C 14.303604 13.513953 11.208092 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894641 5.513938 33 H 3.149958 1.079869 2.880973 4.053451 4.430284 34 H 5.197545 5.479512 4.174301 2.767262 2.220008 35 H 7.501006 6.944283 6.341647 5.369186 3.808622 36 H 5.981100 4.911002 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002901 5.730057 5.880672 38 H 11.218140 11.004259 8.612790 7.405089 7.358877 39 H 13.434722 13.015313 10.614156 9.482872 9.297321 40 H 12.413083 11.377944 9.217073 8.392192 7.929555 41 H 9.946229 8.985022 6.792061 5.917247 5.504183 42 H 4.147776 2.668034 1.085340 2.173876 2.900695 43 H 3.891905 3.181912 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121592 4.174627 4.698646 4.621204 3.882738 23 C 4.785881 5.661890 6.402814 6.682495 6.159556 24 C 4.870214 5.629385 6.069197 6.227920 5.781366 25 C 6.118869 6.704869 6.957900 7.136207 6.837810 26 C 7.170671 7.730452 8.093558 8.394600 8.130062 27 C 8.376590 8.835398 9.065499 9.361889 9.187239 28 C 8.673032 9.045957 9.053626 9.244693 9.142638 29 C 7.833415 8.193676 8.059689 8.123942 8.020966 30 C 6.530047 6.990658 6.953396 6.993806 6.790553 31 C 10.033616 10.335283 10.259537 10.452767 10.419146 32 H 5.683717 6.352591 7.050802 6.664126 5.818023 33 H 5.512083 6.108344 5.997760 4.906465 3.912796 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619680 6.445036 7.273491 7.654799 7.171866 38 H 7.207270 7.828891 8.374214 8.754124 8.438659 39 H 9.226007 9.678015 9.978972 10.341468 10.175432 40 H 8.335904 8.617531 8.306568 8.277447 8.240784 41 H 5.999273 6.448123 6.267696 6.160410 5.941943 42 H 4.300915 5.232547 5.251336 4.240191 2.941507 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014014 6.460812 8.788439 8.611785 9.788543 34 H 2.958761 3.085244 4.333427 4.716024 6.054152 35 H 4.906552 5.345610 6.812933 6.394507 7.102579 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349204 43 H 3.054660 4.068436 6.032760 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649177 12.782025 11.406998 33 H 11.075716 12.195965 12.177648 11.026454 9.778876 34 H 6.963855 8.241715 8.708400 8.008070 6.685950 35 H 8.175105 9.033798 8.953248 7.990063 7.009703 36 H 6.265375 7.323527 7.298475 6.198987 4.910455 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735903 9.743106 8.636429 7.371663 43 H 8.471507 9.675038 9.898395 8.962358 7.650815 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464586 4.165145 0.000000 34 H 10.099748 5.614552 6.077576 0.000000 35 H 10.073761 8.081561 6.991992 4.187408 0.000000 36 H 8.612405 6.909141 4.890149 3.967740 5.156854 37 H 6.630016 9.733928 9.761040 5.041218 7.628313 38 H 4.579614 11.774444 11.296491 6.840783 8.508347 39 H 2.672859 14.056276 13.178019 9.011578 9.923285 40 H 2.673562 13.262168 11.200360 8.629465 8.180751 41 H 4.594748 10.787901 8.888995 6.301297 6.373025 42 H 11.045029 5.197813 2.576430 4.786305 6.235072 43 H 11.252533 4.795468 3.548615 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507732 6.336550 4.950243 4.296534 0.000000 41 H 4.091392 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879426 10.712782 8.882903 43 H 3.189328 6.905935 8.536011 10.559281 9.376663 41 42 43 41 H 0.000000 42 H 6.533363 0.000000 43 H 6.995655 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965947351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000003 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1994. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1994. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2153 413. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001066 0.000000147 -0.000000437 2 9 0.000000503 0.000001931 -0.000000437 3 9 0.000001220 -0.000000276 0.000000620 4 8 -0.000000562 -0.000000144 -0.000000153 5 1 -0.000000549 -0.000000077 -0.000000175 6 7 0.000000800 -0.000000546 0.000000371 7 7 -0.000000196 -0.000000235 0.000000107 8 7 0.000000330 -0.000000671 0.000000305 9 7 -0.000000253 -0.000000170 0.000000014 10 7 -0.000000374 -0.000000313 -0.000000231 11 6 0.000000187 -0.000000164 0.000000068 12 6 0.000000856 -0.000000736 0.000000644 13 6 0.000000166 -0.000000831 0.000000357 14 6 0.000000063 -0.000000204 0.000000071 15 6 0.000000393 0.000000239 0.000000082 16 6 0.000000409 0.000000828 -0.000000131 17 6 0.000000730 0.000001362 -0.000000162 18 6 0.000001320 0.000001298 0.000000055 19 6 0.000001650 0.000000670 0.000000364 20 6 0.000001282 0.000000290 0.000000288 21 6 0.000000090 -0.000000299 0.000000172 22 6 -0.000000363 -0.000000158 -0.000000128 23 6 -0.000001194 0.000000175 -0.000000462 24 6 -0.000000721 -0.000000028 -0.000000282 25 6 -0.000000658 -0.000000055 -0.000000218 26 6 -0.000001130 0.000000093 -0.000000432 27 6 -0.000001050 0.000000080 -0.000000410 28 6 -0.000000543 -0.000000163 -0.000000125 29 6 -0.000000091 -0.000000331 0.000000119 30 6 -0.000000128 -0.000000283 0.000000029 31 6 -0.000000496 -0.000000125 -0.000000001 32 1 -0.000000041 0.000000037 -0.000000025 33 1 0.000001238 -0.000000936 0.000000720 34 1 -0.000000189 0.000000958 -0.000000380 35 1 0.000001559 0.000001639 0.000000091 36 1 0.000000404 -0.000000604 0.000000325 37 1 -0.000001619 0.000000302 -0.000000705 38 1 -0.000001550 0.000000227 -0.000000646 39 1 -0.000001437 0.000000157 -0.000000576 40 1 0.000000356 -0.000000460 0.000000275 41 1 0.000000245 -0.000000371 0.000000202 42 1 0.000000604 -0.000001039 0.000000540 43 1 -0.000000193 -0.000001212 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000043 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 97 DE= -3.37D-11 DEPred=-5.29D-12 R= 6.36D+00 Trust test= 6.36D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00097 0.00198 0.00249 0.00512 0.00958 Eigenvalues --- 0.01272 0.01508 0.01563 0.01590 0.01828 Eigenvalues --- 0.01893 0.01979 0.02002 0.02088 0.02120 Eigenvalues --- 0.02142 0.02171 0.02184 0.02205 0.02215 Eigenvalues --- 0.02234 0.02244 0.02273 0.02328 0.02441 Eigenvalues --- 0.02491 0.02542 0.02602 0.02640 0.02831 Eigenvalues --- 0.03446 0.03807 0.04821 0.05289 0.05740 Eigenvalues --- 0.05855 0.05904 0.06694 0.06895 0.07536 Eigenvalues --- 0.08278 0.08341 0.09231 0.10320 0.12413 Eigenvalues --- 0.13160 0.14406 0.15778 0.15883 0.15969 Eigenvalues --- 0.15993 0.16002 0.16010 0.16028 0.16098 Eigenvalues --- 0.16620 0.17674 0.19920 0.20579 0.21162 Eigenvalues --- 0.22047 0.22545 0.22929 0.23083 0.24032 Eigenvalues --- 0.24078 0.24344 0.24378 0.24928 0.25018 Eigenvalues --- 0.25721 0.25825 0.26411 0.27165 0.28799 Eigenvalues --- 0.29511 0.30000 0.30662 0.32045 0.32571 Eigenvalues --- 0.33355 0.34325 0.34403 0.34959 0.35146 Eigenvalues --- 0.35207 0.35373 0.35384 0.35456 0.35475 Eigenvalues --- 0.35496 0.35659 0.35760 0.35847 0.36005 Eigenvalues --- 0.36116 0.36438 0.36829 0.40900 0.42551 Eigenvalues --- 0.42774 0.43801 0.44835 0.46148 0.46403 Eigenvalues --- 0.46912 0.48036 0.48481 0.49275 0.49874 Eigenvalues --- 0.51532 0.51801 0.52419 0.52955 0.53539 Eigenvalues --- 0.54851 0.56436 0.57266 0.59155 0.61039 Eigenvalues --- 0.65004 0.67616 1.32750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.39238551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.70395778D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12795 0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 0.00000 0.00000 -0.00000 -0.00000 2.10688 A26 2.03456 -0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 A30 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 0.00000 0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07285 0.00000 0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 -0.00000 0.00000 -0.00000 -0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 0.00000 0.00000 0.00000 0.00000 2.17506 A40 2.13981 0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 A42 2.11815 -0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A44 2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31572 D62 -0.03899 -0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 -0.00000 0.00000 -0.00001 -0.00001 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24385 D75 -0.10410 0.00000 0.00000 0.00002 0.00002 -0.10408 D76 3.01146 0.00000 0.00000 0.00001 0.00001 3.01147 D77 1.23210 0.00000 0.00000 0.00002 0.00002 1.23212 D78 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-0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.620458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709351 5.285928 7.306057 2 9 0 -1.132023 7.888785 3.767544 3 9 0 3.824124 9.716018 3.925522 4 8 0 3.137195 5.681917 4.877136 5 1 0 3.382454 5.430048 3.960817 6 7 0 5.340660 7.387215 0.974994 7 7 0 4.515181 5.989814 2.530319 8 7 0 5.004571 7.109603 3.115722 9 7 0 2.011231 7.549455 8.469797 10 7 0 -0.426767 9.364344 15.448251 11 6 0 4.736967 6.207083 1.248165 12 6 0 5.486781 7.928384 2.170741 13 6 0 4.929780 7.268094 4.558637 14 6 0 3.523755 6.994311 5.055539 15 6 0 2.376774 8.047391 4.913044 16 6 0 1.038657 7.524831 4.553923 17 6 0 0.082883 8.355075 4.103173 18 6 0 0.275938 9.786768 4.206055 19 6 0 1.551931 10.216178 4.186394 20 6 0 2.586367 9.399774 4.374143 21 6 0 3.027490 7.622823 6.287175 22 6 0 2.277767 6.933944 7.357449 23 6 0 1.070706 5.488957 8.885073 24 6 0 1.324052 6.746127 9.352991 25 6 0 0.940340 7.292938 10.667590 26 6 0 0.255350 6.518259 11.610252 27 6 0 -0.098438 7.045794 12.839133 28 6 0 0.231068 8.369218 13.147868 29 6 0 0.915429 9.152993 12.215234 30 6 0 1.264204 8.615034 10.988330 31 6 0 -0.133031 8.920121 14.420698 32 1 0 4.453360 5.489557 0.491656 33 1 0 5.923091 8.890399 2.394969 34 1 0 0.834122 6.469446 4.670663 35 1 0 -0.580747 10.405321 4.467141 36 1 0 3.631574 8.428651 6.690250 37 1 0 0.555353 4.676023 9.373833 38 1 0 -0.006957 5.490359 11.388587 39 1 0 -0.628886 6.437778 13.562635 40 1 0 1.170575 10.178779 12.454910 41 1 0 1.794147 9.215701 10.260130 42 1 0 5.267061 8.269159 4.807784 43 1 0 5.591557 6.537599 5.030677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231573 0.000000 3 F 5.960367 5.284612 0.000000 4 O 2.845207 4.932311 4.201359 0.000000 5 H 3.743084 5.144244 4.308812 0.981443 0.000000 6 N 7.595009 7.067215 4.053248 4.794790 4.071880 7 N 5.583530 6.085042 4.038409 2.738831 1.908594 8 N 5.634108 6.220111 2.973656 2.937339 2.483214 9 N 2.563002 5.666250 5.350796 4.202703 5.167499 10 N 9.353705 11.794642 12.286864 11.747790 12.725958 11 C 6.834694 6.604576 4.507121 4.000562 3.130011 12 C 6.900944 6.808812 3.006546 4.229864 3.724815 13 C 4.674234 6.144635 2.759645 2.414697 2.475888 14 C 3.357896 4.912768 2.962237 1.379723 1.914498 15 C 3.714518 3.694453 2.419574 2.484954 2.961185 16 C 3.610646 2.337243 3.599308 2.811523 3.198950 17 C 4.724779 1.343901 3.985048 4.132024 4.411714 18 C 5.649978 2.403536 3.559961 5.048460 5.356454 19 C 5.836475 3.577121 2.341170 4.852805 5.129205 20 C 5.127281 4.059246 1.353999 3.791949 4.069806 21 C 2.869963 4.870403 3.254765 2.401533 3.216552 22 C 1.744046 5.042402 4.680735 2.908289 3.875455 23 C 1.715336 6.066324 7.074355 4.513443 5.440216 24 C 2.543732 6.207672 6.672932 4.945029 5.919850 25 C 3.989908 7.229133 7.722888 6.399290 7.376658 26 C 4.707319 8.081536 9.056318 7.371523 8.335277 27 C 6.081132 9.169115 10.097973 8.701890 9.672216 28 C 6.768955 9.491013 9.988774 9.169088 10.147506 29 C 6.299566 8.783721 8.803229 8.416193 9.385198 30 C 4.983998 7.642584 7.592668 7.032636 8.001066 31 C 8.198772 10.749481 11.244610 10.595279 11.573607 32 H 7.348953 6.905377 5.481819 4.582764 3.631178 33 H 7.407199 7.256846 2.725784 4.921049 4.569545 34 H 3.018616 2.587639 4.476112 2.442740 2.842222 35 H 6.285871 2.669512 4.491256 6.025093 6.380962 36 H 3.735086 5.614759 3.055832 3.328114 4.062448 37 H 2.445280 6.678290 8.109902 5.281858 6.153195 38 H 4.433346 8.068366 9.393121 7.233352 8.164773 39 H 6.777823 9.914756 11.110811 9.496978 10.454726 40 H 7.123268 9.274501 8.944603 9.028401 9.979603 41 H 4.916997 7.244091 6.670711 6.577845 7.518992 42 H 5.272413 6.494233 2.225726 3.351859 3.511360 43 H 4.670713 6.973359 3.800991 2.603778 2.692844 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202651 6.631715 6.149770 0.000000 10 N 15.705012 14.236687 13.662890 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204245 14.605626 13 C 3.609086 2.433098 1.453519 4.888176 12.315460 14 C 4.484012 2.892867 2.443153 3.775324 11.368031 15 C 4.972795 3.805757 3.318904 3.609994 10.981111 16 C 5.597759 4.305516 4.239022 4.034920 11.145298 17 C 6.194067 5.264370 5.171969 4.840967 11.401280 18 C 6.469082 5.932633 5.542202 5.118234 11.272055 19 C 5.715819 5.420848 4.766326 5.066548 11.466050 20 C 4.815676 4.329877 3.560367 4.530877 11.476764 21 C 5.798753 4.358200 3.772314 2.408735 9.944350 22 C 7.093835 5.403572 5.045648 1.298928 8.870311 23 C 9.187232 7.245561 7.168486 2.302758 7.767648 24 C 9.313160 7.569951 7.251334 1.377527 6.860949 25 C 10.645098 8.982916 8.578012 2.458231 5.386504 26 C 11.820498 10.043436 9.749966 3.742852 4.826564 27 C 13.055962 11.343378 10.981325 4.878061 3.505848 28 C 13.238245 11.693911 11.181097 5.072016 2.591290 29 C 12.208343 10.805623 10.183204 4.219054 3.506930 30 C 10.880805 9.433906 8.845033 2.834874 4.828224 31 C 14.597879 13.098614 12.548921 6.472234 1.157359 32 H 2.149889 2.100054 3.132747 8.594062 16.202757 33 H 2.148282 3.227061 2.129413 7.348763 14.523549 34 H 5.899928 4.285010 4.496697 4.121339 11.230614 35 H 7.507804 7.015445 6.624489 5.558379 11.031415 36 H 6.055552 4.902419 4.049970 2.562281 9.697847 37 H 10.039434 8.014984 8.054925 3.345665 7.735856 38 H 11.859089 9.958318 9.807021 4.102718 5.627155 39 H 13.963725 12.180891 11.888027 5.843205 3.487290 40 H 12.528803 11.279686 10.551767 4.847800 3.489254 41 H 10.106180 8.806836 8.110798 2.455360 5.645454 42 H 3.933639 3.308713 2.067980 4.952650 12.117700 43 H 4.151308 2.776768 2.082977 5.066571 12.358664 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481687 2.539346 0.000000 14 C 4.072801 3.612205 1.516172 0.000000 15 C 4.731657 4.148076 2.692721 1.563601 0.000000 16 C 5.132445 5.062433 3.899587 2.590132 1.480742 17 C 5.867319 5.754865 4.988124 3.820770 2.452040 18 C 6.439257 5.894826 5.303421 4.366664 2.817584 19 C 5.903429 4.977942 4.498848 3.876072 2.431466 20 C 4.958839 3.928405 3.173276 2.670065 1.470810 21 C 5.506201 4.804843 2.594684 1.469092 1.578583 22 C 6.625658 6.179695 3.870166 2.618190 2.687877 23 C 8.501737 8.398499 6.064308 4.790497 4.901878 24 C 8.810604 8.385151 6.021591 4.834085 4.744959 25 C 10.213668 9.657658 7.296270 6.185331 5.978907 26 C 11.294006 10.883966 8.493399 7.339847 7.189665 27 C 12.587101 12.074280 9.690151 8.585294 8.363777 28 C 12.906622 12.178432 9.852171 8.844091 8.515865 29 C 11.981617 11.103548 8.848240 7.919880 7.528603 30 C 10.617397 9.800588 7.522742 6.552123 6.202348 31 C 14.303604 13.513967 11.208100 10.236554 9.871994 32 H 1.080547 3.136106 4.464359 4.894638 5.513927 33 H 3.149958 1.079869 2.880972 4.053467 4.430319 34 H 5.197549 5.479539 4.174303 2.767262 2.220008 35 H 7.501005 6.944319 6.341646 5.369184 3.808621 36 H 5.981099 4.911010 2.752454 2.177438 2.208697 37 H 9.265880 9.315653 7.002897 5.730055 5.880675 38 H 11.218140 11.004264 8.612778 7.405086 7.358889 39 H 13.434723 13.015320 10.614150 9.482871 9.297326 40 H 12.413083 11.377963 9.217095 8.392197 7.929531 41 H 9.946230 8.985041 6.792083 5.917253 5.504156 42 H 4.147775 2.668033 1.085340 2.173876 2.900692 43 H 3.891910 3.181901 1.092883 2.117784 3.553609 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448310 0.000000 19 C 2.764394 2.372494 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639929 3.738552 4.072439 3.649116 2.647987 22 C 3.121587 4.174619 4.698639 4.621200 3.882740 23 C 4.785882 5.661889 6.402815 6.682497 6.159562 24 C 4.870203 5.629370 6.069184 6.227913 5.781367 25 C 6.118853 6.704844 6.957877 7.136195 6.837809 26 C 7.170672 7.730452 8.093560 8.394606 8.130071 27 C 8.376585 8.835389 9.065492 9.361888 9.187245 28 C 8.673009 9.045921 9.053590 9.244672 9.142633 29 C 7.833377 8.193617 8.059626 8.123901 8.020951 30 C 6.530008 6.990600 6.953336 6.993767 6.790538 31 C 10.033591 10.335243 10.259497 10.452744 10.419140 32 H 5.683709 6.352583 7.050789 6.664107 5.818003 33 H 5.512128 6.108400 5.997819 4.906519 3.912840 34 H 1.081342 2.107606 3.395889 3.845486 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392219 4.390444 3.713416 2.720273 37 H 5.619682 6.445038 7.273495 7.654803 7.171872 38 H 7.207289 7.828917 8.374243 8.754147 8.438678 39 H 9.226011 9.678021 9.978980 10.341478 10.175444 40 H 8.335853 8.617452 8.306483 8.277390 8.240759 41 H 5.999218 6.448041 6.267608 6.160349 5.941914 42 H 4.300915 5.232548 5.251335 4.240189 2.941505 43 H 4.683036 5.874434 6.284338 5.528412 4.201696 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889918 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476427 5.511644 4.953711 3.761970 2.419841 30 C 5.118058 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338136 7.345650 9.049408 9.481286 10.915269 33 H 5.014032 6.460829 8.788452 8.611801 9.788561 34 H 2.958759 3.085238 4.333426 4.716013 6.054135 35 H 4.906546 5.345600 6.812932 6.394488 7.102548 36 H 1.084779 2.124170 4.474047 3.904579 4.934756 37 H 4.931790 3.482919 1.079508 2.208317 2.944531 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143202 5.894755 4.629099 3.402293 41 H 4.454522 3.723689 4.037669 2.672580 2.142902 42 H 2.760802 4.149635 6.477901 6.206919 7.349207 43 H 3.054658 4.068435 6.032754 6.077622 7.347050 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251450 13.649172 12.782018 11.406992 33 H 11.075729 12.195981 12.177668 11.026479 9.778901 34 H 6.963854 8.241709 8.708377 8.008033 6.685913 35 H 8.175105 9.033786 8.953200 7.989982 7.009627 36 H 6.265374 7.323528 7.298480 6.198997 4.910466 37 H 2.912971 4.248713 5.290386 5.314741 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628817 9.735902 9.743113 8.636445 7.371678 43 H 8.471499 9.675035 9.898408 8.962384 7.650840 31 32 33 34 35 31 C 0.000000 32 H 15.060610 0.000000 33 H 13.464608 4.165145 0.000000 34 H 10.099723 5.614549 6.077615 0.000000 35 H 10.073707 8.081550 6.992052 4.187408 0.000000 36 H 8.612412 6.909136 4.890163 3.967739 5.156848 37 H 6.630014 9.733929 9.761051 5.041219 7.628316 38 H 4.579614 11.774444 11.296500 6.840799 8.508378 39 H 2.672858 14.056274 13.178032 9.011580 9.923292 40 H 2.673562 13.262161 11.200390 8.629418 8.180642 41 H 4.594748 10.787893 8.889025 6.301247 6.372915 42 H 11.045038 5.197812 2.576430 4.786305 6.235069 43 H 11.252548 4.795476 3.548596 4.771524 7.305764 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629242 2.244675 0.000000 39 H 8.327351 4.695984 2.451711 0.000000 40 H 6.507747 6.336549 4.950243 4.296534 0.000000 41 H 4.091410 4.788404 4.289005 4.949190 2.476574 42 H 2.498786 7.480617 8.879413 10.712776 8.882926 43 H 3.189325 6.905927 8.535989 10.559271 9.376700 41 42 43 41 H 0.000000 42 H 6.533388 0.000000 43 H 6.995694 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194850 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968809821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000011 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1227 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2507 1387. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001114 0.000000196 -0.000000475 2 9 0.000000467 0.000001887 -0.000000437 3 9 0.000001297 -0.000000237 0.000000646 4 8 -0.000000718 -0.000000136 0.000000058 5 1 -0.000000481 -0.000000121 -0.000000276 6 7 0.000000695 -0.000000465 0.000000256 7 7 0.000000101 -0.000000359 0.000000070 8 7 0.000000392 -0.000000619 0.000000245 9 7 -0.000000233 -0.000000255 0.000000001 10 7 -0.000000173 -0.000000694 -0.000001006 11 6 0.000000105 -0.000000219 0.000000207 12 6 0.000000746 -0.000000734 0.000000789 13 6 0.000000060 -0.000000935 0.000000302 14 6 0.000000310 0.000000091 -0.000000081 15 6 0.000000202 -0.000000026 -0.000000004 16 6 0.000000362 0.000000892 -0.000000110 17 6 0.000000836 0.000001619 -0.000000141 18 6 0.000001240 0.000000971 0.000000088 19 6 0.000001530 0.000000904 0.000000249 20 6 0.000001382 0.000000268 0.000000421 21 6 -0.000000068 -0.000000454 0.000000290 22 6 -0.000000232 -0.000000145 -0.000000092 23 6 -0.000001166 0.000000216 -0.000000497 24 6 -0.000000705 0.000000027 -0.000000265 25 6 -0.000000682 -0.000000020 -0.000000207 26 6 -0.000001076 0.000000133 -0.000000446 27 6 -0.000001040 0.000000138 -0.000000470 28 6 -0.000000583 -0.000000241 -0.000000111 29 6 -0.000000071 -0.000000360 0.000000122 30 6 -0.000000165 -0.000000341 0.000000006 31 6 -0.000000686 0.000000336 0.000000813 32 1 0.000000012 0.000000040 -0.000000061 33 1 0.000001202 -0.000000881 0.000000683 34 1 -0.000000187 0.000000936 -0.000000366 35 1 0.000001616 0.000001663 0.000000080 36 1 0.000000417 -0.000000548 0.000000275 37 1 -0.000001651 0.000000255 -0.000000711 38 1 -0.000001588 0.000000194 -0.000000653 39 1 -0.000001469 0.000000151 -0.000000572 40 1 0.000000380 -0.000000452 0.000000291 41 1 0.000000280 -0.000000362 0.000000206 42 1 0.000000615 -0.000001054 0.000000548 43 1 -0.000000161 -0.000001258 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001062 RMS 0.000000086 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 98 DE= 9.09D-13 DEPred=-1.62D-11 R=-5.61D-02 Trust test=-5.61D-02 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00077 0.00225 0.00320 0.00423 0.00994 Eigenvalues --- 0.01291 0.01515 0.01568 0.01604 0.01827 Eigenvalues --- 0.01895 0.01979 0.02016 0.02093 0.02119 Eigenvalues --- 0.02144 0.02173 0.02184 0.02212 0.02215 Eigenvalues --- 0.02234 0.02243 0.02282 0.02329 0.02449 Eigenvalues --- 0.02491 0.02548 0.02605 0.02647 0.02894 Eigenvalues --- 0.03478 0.03817 0.04650 0.05297 0.05721 Eigenvalues --- 0.05860 0.05919 0.06694 0.06827 0.07524 Eigenvalues --- 0.08270 0.08430 0.09226 0.10320 0.12561 Eigenvalues --- 0.13216 0.14453 0.15781 0.15884 0.15969 Eigenvalues --- 0.15998 0.16002 0.16011 0.16029 0.16100 Eigenvalues --- 0.16644 0.17647 0.20000 0.20571 0.21168 Eigenvalues --- 0.22056 0.22494 0.22931 0.23064 0.24044 Eigenvalues --- 0.24087 0.24348 0.24429 0.24932 0.25022 Eigenvalues --- 0.25717 0.25874 0.26468 0.27251 0.28784 Eigenvalues --- 0.29669 0.30045 0.30958 0.32037 0.32592 Eigenvalues --- 0.33359 0.34328 0.34436 0.34967 0.35110 Eigenvalues --- 0.35194 0.35369 0.35379 0.35462 0.35475 Eigenvalues --- 0.35497 0.35665 0.35764 0.35847 0.36006 Eigenvalues --- 0.36115 0.36436 0.36810 0.40894 0.42569 Eigenvalues --- 0.42787 0.44208 0.44483 0.46147 0.46441 Eigenvalues --- 0.46909 0.48095 0.48479 0.49532 0.49839 Eigenvalues --- 0.51600 0.51812 0.52379 0.53064 0.53590 Eigenvalues --- 0.54972 0.56430 0.57409 0.59151 0.61090 Eigenvalues --- 0.64996 0.67595 1.33059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.44553503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.67448654D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 -0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A31 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 -0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12701 0.00000 0.00000 0.00001 0.00001 3.12702 D3 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13853 D5 -0.81121 0.00000 0.00000 0.00001 0.00001 -0.81120 D6 1.74056 0.00000 0.00000 0.00001 0.00001 1.74057 D7 2.96187 -0.00000 0.00000 0.00001 0.00001 2.96188 D8 -0.00839 0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 -0.00000 0.00000 -0.00001 -0.00001 3.12700 D14 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13020 0.00000 0.00000 0.00001 0.00001 -3.13019 D19 0.00770 -0.00000 0.00000 0.00001 0.00001 0.00771 D20 -0.87465 -0.00000 0.00000 -0.00002 -0.00002 -0.87467 D21 -3.02938 -0.00000 0.00000 -0.00002 -0.00002 -3.02940 D22 1.18312 -0.00000 0.00000 -0.00002 -0.00002 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D41 2.45217 0.00000 0.00000 -0.00000 -0.00000 2.45217 D42 -0.07119 -0.00000 0.00000 -0.00001 -0.00001 -0.07120 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00001 0.00001 -2.86459 D48 0.29111 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00001 0.00001 -0.27051 D50 2.88519 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00001 0.00001 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05475 0.00000 0.00000 -0.00001 -0.00001 0.05474 D54 3.05490 0.00000 0.00000 -0.00001 -0.00001 3.05489 D55 -2.49649 -0.00000 0.00000 -0.00001 -0.00001 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00001 -0.00001 0.50365 D57 1.21947 -0.00000 0.00000 -0.00001 -0.00001 1.21946 D58 -2.06357 -0.00000 0.00000 -0.00001 -0.00001 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31572 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00001 0.00001 2.75119 D74 -0.24385 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10408 -0.00000 0.00000 -0.00002 -0.00002 -0.10409 D76 3.01147 -0.00000 0.00000 -0.00001 -0.00001 3.01146 D77 1.23212 -0.00000 0.00000 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0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.052892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709343 5.285934 7.306055 2 9 0 -1.132020 7.888748 3.767516 3 9 0 3.824111 9.716029 3.925536 4 8 0 3.137206 5.681920 4.877143 5 1 0 3.382478 5.430045 3.960829 6 7 0 5.340642 7.387226 0.974997 7 7 0 4.515216 5.989806 2.530333 8 7 0 5.004575 7.109613 3.115728 9 7 0 2.011231 7.549458 8.469799 10 7 0 -0.426739 9.364337 15.448265 11 6 0 4.736986 6.207077 1.248176 12 6 0 5.486754 7.928405 2.170740 13 6 0 4.929781 7.268109 4.558642 14 6 0 3.523757 6.994318 5.055542 15 6 0 2.376767 8.047389 4.913040 16 6 0 1.038656 7.524816 4.553913 17 6 0 0.082879 8.355050 4.103151 18 6 0 0.275921 9.786745 4.206027 19 6 0 1.551910 10.216168 4.186376 20 6 0 2.586351 9.399773 4.374139 21 6 0 3.027483 7.622829 6.287174 22 6 0 2.277764 6.933949 7.357450 23 6 0 1.070699 5.488963 8.885071 24 6 0 1.324049 6.746131 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255298 6.518280 11.610231 27 6 0 -0.098483 7.045813 12.839116 28 6 0 0.231082 8.369216 13.147877 29 6 0 0.915495 9.152973 12.215265 30 6 0 1.264262 8.615016 10.988357 31 6 0 -0.133009 8.920117 14.420710 32 1 0 4.453397 5.489539 0.491672 33 1 0 5.923035 8.890434 2.394962 34 1 0 0.834129 6.469430 4.670657 35 1 0 -0.580772 10.405291 4.467102 36 1 0 3.631558 8.428665 6.690247 37 1 0 0.555347 4.676028 9.373832 38 1 0 -0.007059 5.490397 11.388545 39 1 0 -0.628972 6.437812 13.562600 40 1 0 1.170687 10.178742 12.454960 41 1 0 1.794245 9.215669 10.260175 42 1 0 5.267055 8.269176 4.807786 43 1 0 5.591562 6.537620 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231562 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845209 4.932307 4.201361 0.000000 5 H 3.743085 5.144248 4.308822 0.981443 0.000000 6 N 7.595002 7.067181 4.053254 4.794782 4.071874 7 N 5.583536 6.085054 4.038435 2.738836 1.908598 8 N 5.634110 6.220103 2.973666 2.937338 2.483212 9 N 2.563002 5.666270 5.350785 4.202702 5.167499 10 N 9.353705 11.794689 12.286851 11.747788 12.725957 11 C 6.834692 6.604568 4.507143 4.000560 3.130009 12 C 6.900938 6.808777 3.006541 4.229856 3.724808 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961191 16 C 3.610636 2.337243 3.599310 2.811522 3.198955 17 C 4.724770 1.343901 3.985051 4.132021 4.411719 18 C 5.649970 2.403536 3.559962 5.048458 5.356459 19 C 5.836470 3.577123 2.341170 4.852806 5.129213 20 C 5.127274 4.059246 1.353999 3.791949 4.069813 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042410 4.680726 2.908288 3.875456 23 C 1.715336 6.066326 7.074345 4.513444 5.440217 24 C 2.543732 6.207688 6.672921 4.945028 5.919850 25 C 3.989908 7.229158 7.722876 6.399289 7.376658 26 C 4.707320 8.081524 9.056300 7.371525 8.335279 27 C 6.081132 9.169115 10.097956 8.701891 9.672217 28 C 6.768956 9.491052 9.988760 9.169087 10.147506 29 C 6.299566 8.783795 8.803220 8.416189 9.385196 30 C 4.983998 7.642656 7.592661 7.032632 8.001064 31 C 8.198772 10.749525 11.244597 10.595277 11.573606 32 H 7.348952 6.905378 5.481846 4.582763 3.631178 33 H 7.407190 7.256796 2.725756 4.921039 4.569537 34 H 3.018606 2.587638 4.476115 2.442738 2.842228 35 H 6.285865 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678290 8.109893 5.281858 6.153195 38 H 4.433347 8.068315 9.393100 7.233356 8.164776 39 H 6.777824 9.914734 11.110790 9.496980 10.454728 40 H 7.123268 9.274602 8.944599 9.028396 9.979600 41 H 4.916996 7.244196 6.670710 6.577839 7.518989 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670723 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149769 0.000000 10 N 15.705004 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315453 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972782 3.805773 3.318905 3.609998 10.981118 16 C 5.597737 4.305531 4.239019 4.034932 11.145319 17 C 6.194038 5.264384 5.171963 4.840985 11.401315 18 C 6.469053 5.932648 5.542198 5.118252 11.272092 19 C 5.715799 5.420866 4.766326 5.066560 11.466072 20 C 4.815665 4.329898 3.560370 4.530878 11.476769 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767649 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043443 9.749969 3.742852 4.826564 27 C 13.055955 11.343384 10.981327 4.878061 3.505847 28 C 13.238237 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805624 10.183195 4.219053 3.506930 30 C 10.880796 9.433907 8.845025 2.834874 4.828224 31 C 14.597870 13.098617 12.548917 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348747 14.523531 34 H 5.899908 4.285023 4.496694 4.121349 11.230633 35 H 7.507774 7.015460 6.624486 5.558403 11.031466 36 H 6.055547 4.902425 4.049970 2.562279 9.697842 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859083 9.958328 9.807030 4.102719 5.627155 39 H 13.963718 12.180899 11.888032 5.843205 3.487289 40 H 12.528793 11.279685 10.551754 4.847799 3.489255 41 H 10.106170 8.806834 8.110784 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117692 43 H 4.151313 2.776757 2.082976 5.066566 12.358651 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516172 0.000000 15 C 4.731660 4.148058 2.692723 1.563602 0.000000 16 C 5.132443 5.062408 3.899586 2.590132 1.480741 17 C 5.867314 5.754833 4.988123 3.820769 2.452039 18 C 6.439255 5.894794 5.303421 4.366665 2.817584 19 C 5.903434 4.977916 4.498850 3.876074 2.431467 20 C 4.958848 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790499 4.901875 24 C 8.810604 8.385142 6.021590 4.834085 4.744960 25 C 10.213667 9.657648 7.296267 6.185330 5.978911 26 C 11.294006 10.883960 8.493407 7.339849 7.189657 27 C 12.587101 12.074273 9.690155 8.585295 8.363772 28 C 12.906621 12.178420 9.852165 8.844090 8.515871 29 C 11.981616 11.103533 8.848225 7.919877 7.528620 30 C 10.617396 9.800573 7.522727 6.552119 6.202366 31 C 14.303603 13.513955 11.208094 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894640 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430290 34 H 5.197547 5.479517 4.174302 2.767262 2.220008 35 H 7.501002 6.944287 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880672 38 H 11.218140 11.004262 8.612794 7.405090 7.358871 39 H 13.434722 13.015315 10.614160 9.482873 9.297316 40 H 12.413082 11.377945 9.217072 8.392192 7.929556 41 H 9.946229 8.985022 6.792058 5.917247 5.504185 42 H 4.147776 2.668034 1.085340 2.173876 2.900695 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072443 3.649120 2.647986 22 C 3.121591 4.174627 4.698647 4.621205 3.882738 23 C 4.785881 5.661890 6.402816 6.682497 6.159557 24 C 4.870210 5.629382 6.069196 6.227920 5.781366 25 C 6.118864 6.704864 6.957897 7.136206 6.837809 26 C 7.170662 7.730441 8.093549 8.394594 8.130058 27 C 8.376581 8.835387 9.065489 9.361883 9.187235 28 C 8.673027 9.045951 9.053622 9.244691 9.142637 29 C 7.833414 8.193676 8.059690 8.123944 8.020968 30 C 6.530046 6.990659 6.953399 6.993810 6.790555 31 C 10.033611 10.335276 10.259532 10.452765 10.419144 32 H 5.683714 6.352587 7.050796 6.664119 5.818018 33 H 5.512091 6.108352 5.997769 4.906472 3.912803 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392221 4.390448 3.713418 2.720269 37 H 5.619680 6.445037 7.273494 7.654802 7.171867 38 H 7.207258 7.828875 8.374201 8.754115 8.438654 39 H 9.225996 9.678001 9.978959 10.341460 10.175427 40 H 8.335905 8.617534 8.306574 8.277453 8.240787 41 H 5.999277 6.448130 6.267706 6.160419 5.941948 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611788 9.788546 34 H 2.958760 3.085242 4.333424 4.716020 6.054146 35 H 4.906553 5.345611 6.812935 6.394506 7.102576 36 H 1.084779 2.124169 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853245 2.725609 2.737188 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349205 43 H 3.054660 4.068436 6.032759 6.077621 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782023 11.406997 33 H 11.075720 12.195969 12.177651 11.026456 9.778878 34 H 6.963844 8.241705 8.708393 8.008067 6.685947 35 H 8.175094 9.033787 8.953243 7.990065 7.009708 36 H 6.265377 7.323529 7.298476 6.198987 4.910455 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735906 9.743107 8.636429 7.371663 43 H 8.471512 9.675043 9.898398 8.962358 7.650814 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099741 5.614553 6.077583 0.000000 35 H 10.073755 8.081555 6.992000 4.187408 0.000000 36 H 8.612407 6.909139 4.890151 3.967739 5.156855 37 H 6.630016 9.733928 9.761041 5.041217 7.628317 38 H 4.579614 11.774443 11.296495 6.840769 8.508331 39 H 2.672858 14.056274 13.178023 9.011566 9.923270 40 H 2.673562 13.262167 11.200363 8.629464 8.180759 41 H 4.594748 10.787900 8.888997 6.301299 6.373037 42 H 11.045031 5.197813 2.576430 4.786305 6.235073 43 H 11.252536 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629250 2.244676 0.000000 39 H 8.327355 4.695985 2.451710 0.000000 40 H 6.507732 6.336550 4.950243 4.296534 0.000000 41 H 4.091391 4.788405 4.289005 4.949190 2.476574 42 H 2.498788 7.480620 8.879430 10.712786 8.882902 43 H 3.189328 6.905933 8.536019 10.559289 9.376661 41 42 43 41 H 0.000000 42 H 6.533360 0.000000 43 H 6.995651 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966814597 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000024 -0.000019 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1761 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3404 2661. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001064 0.000000170 -0.000000438 2 9 0.000000536 0.000001931 -0.000000424 3 9 0.000001213 -0.000000280 0.000000632 4 8 -0.000000558 -0.000000149 -0.000000145 5 1 -0.000000545 -0.000000073 -0.000000166 6 7 0.000000774 -0.000000463 0.000000383 7 7 -0.000000096 -0.000000295 0.000000078 8 7 0.000000325 -0.000000669 0.000000209 9 7 -0.000000223 -0.000000201 -0.000000029 10 7 -0.000000383 -0.000000307 -0.000000220 11 6 0.000000194 -0.000000236 0.000000150 12 6 0.000000803 -0.000000690 0.000000649 13 6 0.000000141 -0.000000848 0.000000388 14 6 0.000000022 -0.000000195 0.000000109 15 6 0.000000457 0.000000236 0.000000078 16 6 0.000000272 0.000000869 -0.000000198 17 6 0.000000806 0.000001432 -0.000000145 18 6 0.000001359 0.000001219 0.000000065 19 6 0.000001543 0.000000667 0.000000359 20 6 0.000001283 0.000000311 0.000000280 21 6 0.000000137 -0.000000338 0.000000221 22 6 -0.000000367 -0.000000120 -0.000000139 23 6 -0.000001209 0.000000178 -0.000000458 24 6 -0.000000731 -0.000000025 -0.000000274 25 6 -0.000000649 -0.000000053 -0.000000211 26 6 -0.000001133 0.000000093 -0.000000444 27 6 -0.000001056 0.000000069 -0.000000413 28 6 -0.000000542 -0.000000182 -0.000000136 29 6 -0.000000077 -0.000000318 0.000000093 30 6 -0.000000123 -0.000000292 0.000000020 31 6 -0.000000501 -0.000000110 0.000000031 32 1 -0.000000031 0.000000029 -0.000000040 33 1 0.000001205 -0.000000941 0.000000710 34 1 -0.000000184 0.000000941 -0.000000381 35 1 0.000001589 0.000001629 0.000000082 36 1 0.000000392 -0.000000604 0.000000318 37 1 -0.000001628 0.000000299 -0.000000696 38 1 -0.000001530 0.000000215 -0.000000645 39 1 -0.000001431 0.000000151 -0.000000571 40 1 0.000000347 -0.000000451 0.000000271 41 1 0.000000236 -0.000000369 0.000000201 42 1 0.000000613 -0.000001017 0.000000548 43 1 -0.000000188 -0.000001212 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000645 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 0.000000028 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 99 DE= -5.00D-12 DEPred=-2.05D-11 R= 2.44D-01 Trust test= 2.44D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00259 0.00267 0.00416 0.00989 Eigenvalues --- 0.01267 0.01508 0.01564 0.01600 0.01827 Eigenvalues --- 0.01895 0.01981 0.02019 0.02086 0.02119 Eigenvalues --- 0.02144 0.02172 0.02184 0.02207 0.02215 Eigenvalues --- 0.02234 0.02243 0.02277 0.02328 0.02450 Eigenvalues --- 0.02490 0.02547 0.02605 0.02644 0.02880 Eigenvalues --- 0.03467 0.03820 0.04798 0.05292 0.05752 Eigenvalues --- 0.05854 0.05916 0.06695 0.06895 0.07524 Eigenvalues --- 0.08232 0.08472 0.09227 0.10333 0.12563 Eigenvalues --- 0.13155 0.14504 0.15778 0.15883 0.15971 Eigenvalues --- 0.15997 0.16002 0.16011 0.16031 0.16102 Eigenvalues --- 0.16632 0.17683 0.19943 0.20608 0.21173 Eigenvalues --- 0.22051 0.22513 0.22932 0.23034 0.24042 Eigenvalues --- 0.24103 0.24353 0.24407 0.24918 0.25020 Eigenvalues --- 0.25729 0.25895 0.26471 0.27181 0.28824 Eigenvalues --- 0.29694 0.30031 0.30796 0.32025 0.32612 Eigenvalues --- 0.33359 0.34322 0.34447 0.34968 0.35140 Eigenvalues --- 0.35199 0.35371 0.35380 0.35451 0.35475 Eigenvalues --- 0.35496 0.35659 0.35758 0.35848 0.36007 Eigenvalues --- 0.36129 0.36450 0.36822 0.40880 0.42562 Eigenvalues --- 0.42783 0.43975 0.44717 0.46155 0.46436 Eigenvalues --- 0.46903 0.48003 0.48484 0.49376 0.49868 Eigenvalues --- 0.51541 0.51836 0.52427 0.52971 0.53561 Eigenvalues --- 0.54950 0.56409 0.57302 0.59197 0.61017 Eigenvalues --- 0.64999 0.67627 1.34509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.25144141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56150 0.43850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 -0.00000 0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000017 0.000004 NO Predicted change in Energy=-7.203923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709333 5.285936 7.306051 2 9 0 -1.132018 7.888764 3.767512 3 9 0 3.824120 9.716028 3.925540 4 8 0 3.137200 5.681920 4.877141 5 1 0 3.382471 5.430044 3.960827 6 7 0 5.340645 7.387222 0.974999 7 7 0 4.515212 5.989803 2.530332 8 7 0 5.004575 7.109608 3.115729 9 7 0 2.011231 7.549457 8.469799 10 7 0 -0.426740 9.364336 15.448265 11 6 0 4.736984 6.207075 1.248176 12 6 0 5.486758 7.928399 2.170743 13 6 0 4.929781 7.268102 4.558643 14 6 0 3.523755 6.994316 5.055542 15 6 0 2.376769 8.047390 4.913040 16 6 0 1.038657 7.524823 4.553910 17 6 0 0.082883 8.355061 4.103150 18 6 0 0.275930 9.786755 4.206029 19 6 0 1.551920 10.216174 4.186379 20 6 0 2.586358 9.399775 4.374141 21 6 0 3.027482 7.622828 6.287174 22 6 0 2.277761 6.933948 7.357449 23 6 0 1.070690 5.488964 8.885068 24 6 0 1.324046 6.746131 9.352990 25 6 0 0.940341 7.292939 10.667592 26 6 0 0.255325 6.518269 11.610244 27 6 0 -0.098456 7.045802 12.839128 28 6 0 0.231081 8.369215 13.147877 29 6 0 0.915468 9.152981 12.215253 30 6 0 1.264235 8.615025 10.988345 31 6 0 -0.133010 8.920116 14.420710 32 1 0 4.453393 5.489539 0.491670 33 1 0 5.923042 8.890427 2.394965 34 1 0 0.834126 6.469437 4.670652 35 1 0 -0.580762 10.405304 4.467105 36 1 0 3.631560 8.428661 6.690248 37 1 0 0.555334 4.676031 9.373827 38 1 0 -0.007008 5.490378 11.388567 39 1 0 -0.628924 6.437793 13.562621 40 1 0 1.170639 10.178758 12.454939 41 1 0 1.794198 9.215685 10.260154 42 1 0 5.267058 8.269168 4.807788 43 1 0 5.591559 6.537610 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231562 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308823 0.981443 0.000000 6 N 7.595002 7.067181 4.053256 4.794783 4.071875 7 N 5.583536 6.085053 4.038436 2.738836 1.908599 8 N 5.634110 6.220103 2.973667 2.937338 2.483213 9 N 2.563002 5.666272 5.350784 4.202701 5.167498 10 N 9.353705 11.794690 12.286850 11.747787 12.725956 11 C 6.834692 6.604568 4.507144 4.000561 3.130010 12 C 6.900938 6.808777 3.006542 4.229856 3.724809 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610637 2.337243 3.599310 2.811522 3.198955 17 C 4.724769 1.343901 3.985051 4.132022 4.411719 18 C 5.649969 2.403536 3.559962 5.048459 5.356459 19 C 5.836469 3.577123 2.341170 4.852806 5.129213 20 C 5.127274 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066328 7.074345 4.513443 5.440216 24 C 2.543732 6.207691 6.672921 4.945027 5.919849 25 C 3.989908 7.229161 7.722875 6.399289 7.376657 26 C 4.707320 8.081547 9.056303 7.371523 8.335277 27 C 6.081132 9.169135 10.097958 8.701889 9.672215 28 C 6.768956 9.491054 9.988760 9.169086 10.147505 29 C 6.299566 8.783779 8.803216 8.416190 9.385196 30 C 4.983998 7.642638 7.592657 7.032632 8.001065 31 C 8.198772 10.749526 11.244596 10.595277 11.573606 32 H 7.348953 6.905377 5.481847 4.582764 3.631179 33 H 7.407190 7.256796 2.725757 4.921040 4.569537 34 H 3.018607 2.587638 4.476115 2.442738 2.842226 35 H 6.285863 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614761 3.055815 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281858 6.153194 38 H 4.433347 8.068357 9.393106 7.233353 8.164774 39 H 6.777823 9.914765 11.110794 9.496978 10.454726 40 H 7.123268 9.274572 8.944592 9.028396 9.979600 41 H 4.916996 7.244160 6.670702 6.577840 7.518990 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670723 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705004 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315453 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972781 3.805772 3.318905 3.609999 10.981119 16 C 5.597736 4.305530 4.239018 4.034934 11.145320 17 C 6.194038 5.264384 5.171963 4.840987 11.401315 18 C 6.469054 5.932648 5.542198 5.118252 11.272091 19 C 5.715800 5.420867 4.766327 5.066560 11.466071 20 C 4.815666 4.329898 3.560370 4.530879 11.476769 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043441 9.749966 3.742852 4.826564 27 C 13.055955 11.343383 10.981324 4.878061 3.505847 28 C 13.238237 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805626 10.183198 4.219053 3.506930 30 C 10.880796 9.433908 8.845028 2.834874 4.828224 31 C 14.597870 13.098618 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348747 14.523531 34 H 5.899906 4.285021 4.496693 4.121352 11.230635 35 H 7.507775 7.015460 6.624486 5.558403 11.031464 36 H 6.055547 4.902425 4.049970 2.562278 9.697842 37 H 10.039426 8.014989 8.054926 3.345665 7.735856 38 H 11.859082 9.958325 9.807024 4.102718 5.627155 39 H 13.963718 12.180896 11.888028 5.843205 3.487289 40 H 12.528793 11.279687 10.551758 4.847800 3.489255 41 H 10.106171 8.806837 8.110789 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117692 43 H 4.151312 2.776757 2.082976 5.066566 12.358651 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148058 2.692723 1.563602 0.000000 16 C 5.132442 5.062407 3.899586 2.590132 1.480741 17 C 5.867314 5.754833 4.988123 3.820769 2.452039 18 C 6.439255 5.894795 5.303421 4.366664 2.817584 19 C 5.903435 4.977917 4.498850 3.876073 2.431467 20 C 4.958849 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790499 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296267 6.185330 5.978912 26 C 11.294005 10.883958 8.493401 7.339848 7.189664 27 C 12.587101 12.074272 9.690150 8.585294 8.363778 28 C 12.906622 12.178420 9.852165 8.844090 8.515872 29 C 11.981616 11.103535 8.848229 7.919878 7.528615 30 C 10.617396 9.800575 7.522732 6.552120 6.202360 31 C 14.303604 13.513955 11.208094 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053453 4.430290 34 H 5.197545 5.479516 4.174302 2.767262 2.220008 35 H 7.501003 6.944288 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880672 38 H 11.218140 11.004258 8.612784 7.405088 7.358883 39 H 13.434722 13.015313 10.614153 9.482871 9.297325 40 H 12.413083 11.377948 9.217080 8.392193 7.929548 41 H 9.946229 8.985026 6.792069 5.917249 5.504174 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121592 4.174627 4.698646 4.621204 3.882738 23 C 4.785882 5.661892 6.402816 6.682497 6.159557 24 C 4.870213 5.629384 6.069197 6.227920 5.781366 25 C 6.118867 6.704867 6.957898 7.136207 6.837810 26 C 7.170676 7.730459 8.093566 8.394606 8.130066 27 C 8.376593 8.835403 9.065505 9.361893 9.187242 28 C 8.673029 9.045952 9.053622 9.244691 9.142637 29 C 7.833406 8.193662 8.059674 8.123932 8.020961 30 C 6.530037 6.990643 6.953381 6.993796 6.790547 31 C 10.033612 10.335277 10.259532 10.452764 10.419144 32 H 5.683713 6.352587 7.050796 6.664120 5.818019 33 H 5.512090 6.108352 5.997769 4.906473 3.912803 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392221 4.390446 3.713417 2.720268 37 H 5.619680 6.445037 7.273493 7.654801 7.171866 38 H 7.207282 7.828908 8.374232 8.754137 8.438667 39 H 9.226013 9.678026 9.978984 10.341477 10.175438 40 H 8.335889 8.617510 8.306545 8.277431 8.240775 41 H 5.999256 6.448099 6.267670 6.160391 5.941932 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611787 9.788546 34 H 2.958761 3.085244 4.333428 4.716023 6.054150 35 H 4.906552 5.345610 6.812935 6.394507 7.102577 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054660 4.068436 6.032758 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649176 12.782023 11.406997 33 H 11.075717 12.195967 12.177651 11.026458 9.778881 34 H 6.963859 8.241718 8.708396 8.008061 6.685940 35 H 8.175115 9.033805 8.953242 7.990045 7.009685 36 H 6.265374 7.323526 7.298476 6.198990 4.910458 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735902 9.743107 8.636434 7.371668 43 H 8.471502 9.675035 9.898398 8.962366 7.650823 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099743 5.614550 6.077582 0.000000 35 H 10.073754 8.081555 6.992001 4.187408 0.000000 36 H 8.612407 6.909140 4.890151 3.967740 5.156853 37 H 6.630016 9.733928 9.761041 5.041219 7.628316 38 H 4.579614 11.774445 11.296491 6.840794 8.508368 39 H 2.672859 14.056276 13.178020 9.011584 9.923300 40 H 2.673562 13.262166 11.200367 8.629452 8.180723 41 H 4.594748 10.787899 8.889001 6.301282 6.372993 42 H 11.045032 5.197813 2.576430 4.786306 6.235073 43 H 11.252536 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629245 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507737 6.336550 4.950243 4.296534 0.000000 41 H 4.091398 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879420 10.712779 8.882911 43 H 3.189329 6.905933 8.536001 10.559275 9.376675 41 42 43 41 H 0.000000 42 H 6.533372 0.000000 43 H 6.995669 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966694076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000022 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3313 1215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2481 2406. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001060 0.000000089 -0.000000438 2 9 0.000000612 0.000001973 -0.000000404 3 9 0.000001415 -0.000000241 0.000000549 4 8 -0.000000551 -0.000000128 -0.000000176 5 1 -0.000000534 -0.000000058 -0.000000178 6 7 0.000000718 -0.000000490 0.000000448 7 7 -0.000000102 -0.000000374 0.000000058 8 7 0.000000308 -0.000000656 0.000000400 9 7 -0.000000292 -0.000000189 0.000000015 10 7 -0.000000393 -0.000000272 -0.000000160 11 6 0.000000230 -0.000000156 0.000000092 12 6 0.000000827 -0.000000680 0.000000430 13 6 0.000000202 -0.000000836 0.000000355 14 6 -0.000000004 -0.000000310 0.000000101 15 6 0.000000490 0.000000217 0.000000153 16 6 0.000000296 0.000000857 -0.000000183 17 6 0.000000686 0.000001378 -0.000000187 18 6 0.000001424 0.000001318 0.000000094 19 6 0.000001471 0.000000640 0.000000337 20 6 0.000001089 0.000000290 0.000000341 21 6 0.000000132 -0.000000270 0.000000101 22 6 -0.000000388 -0.000000120 -0.000000063 23 6 -0.000001188 0.000000189 -0.000000464 24 6 -0.000000714 0.000000004 -0.000000278 25 6 -0.000000659 -0.000000078 -0.000000220 26 6 -0.000001135 0.000000111 -0.000000525 27 6 -0.000001153 -0.000000139 -0.000000480 28 6 -0.000000500 -0.000000201 -0.000000253 29 6 0.000000077 -0.000000222 -0.000000048 30 6 -0.000000086 -0.000000335 0.000000006 31 6 -0.000000577 -0.000000037 0.000000263 32 1 -0.000000025 0.000000027 -0.000000002 33 1 0.000001206 -0.000000922 0.000000746 34 1 -0.000000183 0.000000936 -0.000000364 35 1 0.000001589 0.000001592 0.000000067 36 1 0.000000412 -0.000000603 0.000000351 37 1 -0.000001617 0.000000318 -0.000000700 38 1 -0.000001599 0.000000266 -0.000000653 39 1 -0.000001507 0.000000177 -0.000000562 40 1 0.000000404 -0.000000446 0.000000328 41 1 0.000000282 -0.000000398 0.000000247 42 1 0.000000604 -0.000001013 0.000000549 43 1 -0.000000207 -0.000001210 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000062 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 25 100 DE= 5.91D-12 DEPred=-7.20D-12 R=-8.21D-01 Trust test=-8.21D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00030 0.00231 0.00392 0.00549 0.01019 Eigenvalues --- 0.01284 0.01543 0.01570 0.01640 0.01827 Eigenvalues --- 0.01894 0.01978 0.02009 0.02089 0.02119 Eigenvalues --- 0.02143 0.02173 0.02184 0.02212 0.02221 Eigenvalues --- 0.02234 0.02248 0.02293 0.02331 0.02454 Eigenvalues --- 0.02497 0.02551 0.02608 0.02648 0.02890 Eigenvalues --- 0.03547 0.03898 0.04301 0.05343 0.05721 Eigenvalues --- 0.05854 0.05918 0.06694 0.06831 0.07520 Eigenvalues --- 0.08365 0.08460 0.09225 0.10484 0.12540 Eigenvalues --- 0.13206 0.14280 0.15811 0.15886 0.15973 Eigenvalues --- 0.16001 0.16009 0.16019 0.16038 0.16110 Eigenvalues --- 0.16747 0.17696 0.20099 0.20646 0.21173 Eigenvalues --- 0.22067 0.22543 0.22939 0.23046 0.24052 Eigenvalues --- 0.24092 0.24347 0.24479 0.24922 0.25021 Eigenvalues --- 0.25726 0.25864 0.26440 0.27423 0.28741 Eigenvalues --- 0.29743 0.29997 0.31157 0.32254 0.32650 Eigenvalues --- 0.33364 0.34323 0.34428 0.34971 0.35084 Eigenvalues --- 0.35210 0.35377 0.35386 0.35474 0.35481 Eigenvalues --- 0.35515 0.35693 0.35760 0.35857 0.36008 Eigenvalues --- 0.36101 0.36421 0.36819 0.41007 0.42679 Eigenvalues --- 0.42801 0.44158 0.45072 0.46137 0.46506 Eigenvalues --- 0.46918 0.48113 0.48503 0.49660 0.50361 Eigenvalues --- 0.51569 0.52148 0.52434 0.52947 0.53839 Eigenvalues --- 0.55084 0.56403 0.57707 0.59192 0.61335 Eigenvalues --- 0.65028 0.67607 1.31796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.90865289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24037 0.75963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 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-0.00000 0.00155 D91 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000013 0.000004 NO Predicted change in Energy=-2.303248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709338 5.285936 7.306053 2 9 0 -1.132020 7.888750 3.767511 3 9 0 3.824111 9.716029 3.925534 4 8 0 3.137204 5.681921 4.877144 5 1 0 3.382476 5.430045 3.960830 6 7 0 5.340648 7.387223 0.974999 7 7 0 4.515214 5.989806 2.530333 8 7 0 5.004575 7.109612 3.115729 9 7 0 2.011229 7.549459 8.469799 10 7 0 -0.426736 9.364335 15.448267 11 6 0 4.736988 6.207077 1.248177 12 6 0 5.486759 7.928402 2.170742 13 6 0 4.929780 7.268108 4.558643 14 6 0 3.523755 6.994318 5.055542 15 6 0 2.376766 8.047389 4.913039 16 6 0 1.038656 7.524817 4.553909 17 6 0 0.082879 8.355052 4.103148 18 6 0 0.275922 9.786747 4.206026 19 6 0 1.551910 10.216169 4.186375 20 6 0 2.586352 9.399773 4.374138 21 6 0 3.027480 7.622830 6.287174 22 6 0 2.277761 6.933950 7.357449 23 6 0 1.070695 5.488964 8.885070 24 6 0 1.324047 6.746132 9.352991 25 6 0 0.940341 7.292941 10.667592 26 6 0 0.255304 6.518277 11.610235 27 6 0 -0.098476 7.045810 12.839119 28 6 0 0.231084 8.369215 13.147878 29 6 0 0.915491 9.152974 12.215264 30 6 0 1.264257 8.615018 10.988355 31 6 0 -0.133006 8.920116 14.420712 32 1 0 4.453398 5.489539 0.491673 33 1 0 5.923042 8.890431 2.394964 34 1 0 0.834128 6.469431 4.670652 35 1 0 -0.580771 10.405293 4.467101 36 1 0 3.631555 8.428666 6.690246 37 1 0 0.555343 4.676029 9.373830 38 1 0 -0.007048 5.490393 11.388550 39 1 0 -0.628960 6.437807 13.562605 40 1 0 1.170679 10.178745 12.454958 41 1 0 1.794235 9.215673 10.260171 42 1 0 5.267054 8.269176 4.807787 43 1 0 5.591560 6.537619 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231562 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144247 4.308822 0.981443 0.000000 6 N 7.595003 7.067184 4.053256 4.794784 4.071875 7 N 5.583536 6.085052 4.038434 2.738836 1.908598 8 N 5.634110 6.220103 2.973666 2.937338 2.483213 9 N 2.563002 5.666273 5.350786 4.202701 5.167498 10 N 9.353705 11.794696 12.286853 11.747787 12.725956 11 C 6.834692 6.604569 4.507142 4.000561 3.130010 12 C 6.900938 6.808780 3.006543 4.229857 3.724810 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610636 2.337243 3.599310 2.811522 3.198954 17 C 4.724769 1.343901 3.985050 4.132022 4.411718 18 C 5.649969 2.403536 3.559962 5.048459 5.356459 19 C 5.836469 3.577123 2.341170 4.852806 5.129212 20 C 5.127274 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680727 2.908288 3.875455 23 C 1.715336 6.066328 7.074346 4.513443 5.440215 24 C 2.543732 6.207691 6.672922 4.945027 5.919849 25 C 3.989908 7.229163 7.722877 6.399288 7.376657 26 C 4.707320 8.081533 9.056303 7.371523 8.335277 27 C 6.081132 9.169124 10.097958 8.701889 9.672215 28 C 6.768956 9.491058 9.988763 9.169086 10.147504 29 C 6.299566 8.783797 8.803222 8.416189 9.385196 30 C 4.983998 7.642657 7.592662 7.032631 8.001064 31 C 8.198772 10.749532 11.244599 10.595276 11.573605 32 H 7.348952 6.905377 5.481845 4.582765 3.631180 33 H 7.407191 7.256801 2.725760 4.921041 4.569538 34 H 3.018607 2.587638 4.476114 2.442738 2.842225 35 H 6.285862 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678292 8.109894 5.281857 6.153194 38 H 4.433347 8.068328 9.393103 7.233354 8.164774 39 H 6.777823 9.914745 11.110793 9.496979 10.454726 40 H 7.123268 9.274601 8.944600 9.028395 9.979600 41 H 4.916996 7.244193 6.670710 6.577838 7.518989 42 H 5.272418 6.494232 2.225722 3.351859 3.511358 43 H 4.670723 6.973357 3.800991 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149768 0.000000 10 N 15.705005 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605615 13 C 3.609086 2.433097 1.453518 4.888174 12.315452 14 C 4.484006 2.892873 2.443153 3.775323 11.368029 15 C 4.972783 3.805771 3.318905 3.609999 10.981121 16 C 5.597738 4.305529 4.239018 4.034935 11.145323 17 C 6.194041 5.264383 5.171964 4.840987 11.401320 18 C 6.469057 5.932647 5.542198 5.118253 11.272096 19 C 5.715803 5.420865 4.766327 5.066561 11.466075 20 C 4.815667 4.329896 3.560370 4.530880 11.476772 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403577 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820492 10.043442 9.749968 3.742852 4.826564 27 C 13.055956 11.343383 10.981326 4.878061 3.505847 28 C 13.238238 11.693913 11.181093 5.072015 2.591290 29 C 12.208335 10.805624 10.183196 4.219053 3.506930 30 C 10.880797 9.433907 8.845025 2.834874 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348748 14.523532 34 H 5.899908 4.285020 4.496693 4.121353 11.230639 35 H 7.507778 7.015459 6.624486 5.558403 11.031470 36 H 6.055547 4.902425 4.049971 2.562278 9.697842 37 H 10.039426 8.014988 8.054925 3.345665 7.735856 38 H 11.859083 9.958326 9.807028 4.102719 5.627155 39 H 13.963719 12.180897 11.888030 5.843205 3.487289 40 H 12.528794 11.279685 10.551755 4.847799 3.489255 41 H 10.106171 8.806835 8.110785 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151312 2.776758 2.082976 5.066565 12.358648 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731660 4.148060 2.692723 1.563601 0.000000 16 C 5.132442 5.062409 3.899586 2.590132 1.480741 17 C 5.867315 5.754836 4.988123 3.820769 2.452039 18 C 6.439256 5.894798 5.303421 4.366664 2.817584 19 C 5.903435 4.977919 4.498850 3.876073 2.431467 20 C 4.958848 3.928390 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064310 4.790498 4.901876 24 C 8.810604 8.385143 6.021590 4.834085 4.744962 25 C 10.213667 9.657649 7.296266 6.185330 5.978913 26 C 11.294006 10.883960 8.493404 7.339849 7.189660 27 C 12.587101 12.074273 9.690153 8.585294 8.363775 28 C 12.906622 12.178421 9.852164 8.844090 8.515874 29 C 11.981616 11.103534 8.848225 7.919877 7.528621 30 C 10.617396 9.800574 7.522727 6.552119 6.202367 31 C 14.303604 13.513956 11.208093 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053455 4.430293 34 H 5.197545 5.479518 4.174302 2.767262 2.220008 35 H 7.501004 6.944291 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880673 38 H 11.218140 11.004261 8.612791 7.405089 7.358875 39 H 13.434722 13.015315 10.614157 9.482872 9.297319 40 H 12.413083 11.377947 9.217073 8.392192 7.929556 41 H 9.946229 8.985024 6.792060 5.917247 5.504185 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121592 4.174627 4.698646 4.621204 3.882738 23 C 4.785883 5.661892 6.402816 6.682497 6.159558 24 C 4.870213 5.629385 6.069197 6.227921 5.781367 25 C 6.118868 6.704868 6.957899 7.136208 6.837811 26 C 7.170668 7.730448 8.093555 8.394598 8.130061 27 C 8.376587 8.835395 9.065496 9.361887 9.187239 28 C 8.673031 9.045955 9.053625 9.244694 9.142639 29 C 7.833416 8.193677 8.059690 8.123944 8.020969 30 C 6.530048 6.990659 6.953398 6.993809 6.790556 31 C 10.033615 10.335281 10.259536 10.452768 10.419147 32 H 5.683713 6.352586 7.050796 6.664119 5.818018 33 H 5.512094 6.108357 5.997774 4.906478 3.912807 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713416 2.720268 37 H 5.619681 6.445039 7.273494 7.654801 7.171867 38 H 7.207266 7.828885 8.374209 8.754121 8.438658 39 H 9.226003 9.678010 9.978967 10.341466 10.175432 40 H 8.335906 8.617534 8.306571 8.277451 8.240787 41 H 5.999276 6.448127 6.267701 6.160415 5.941947 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014019 6.460816 8.788442 8.611789 9.788547 34 H 2.958761 3.085244 4.333428 4.716024 6.054151 35 H 4.906551 5.345609 6.812935 6.394506 7.102578 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054660 4.068435 6.032758 6.077619 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406997 33 H 11.075720 12.195970 12.177652 11.026458 9.778880 34 H 6.963852 8.241713 8.708399 8.008071 6.685951 35 H 8.175100 9.033793 8.953246 7.990064 7.009705 36 H 6.265376 7.323528 7.298476 6.198987 4.910455 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628822 9.735904 9.743106 8.636429 7.371663 43 H 8.471508 9.675039 9.898396 8.962357 7.650814 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099746 5.614550 6.077585 0.000000 35 H 10.073759 8.081555 6.992006 4.187408 0.000000 36 H 8.612406 6.909140 4.890152 3.967741 5.156852 37 H 6.630016 9.733928 9.761042 5.041220 7.628316 38 H 4.579614 11.774443 11.296495 6.840778 8.508340 39 H 2.672859 14.056275 13.178023 9.011574 9.923279 40 H 2.673562 13.262168 11.200365 8.629467 8.180755 41 H 4.594748 10.787900 8.888999 6.301300 6.373030 42 H 11.045031 5.197813 2.576430 4.786306 6.235073 43 H 11.252534 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629248 2.244675 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507733 6.336550 4.950243 4.296534 0.000000 41 H 4.091392 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879427 10.712784 8.882903 43 H 3.189329 6.905932 8.536013 10.559283 9.376662 41 42 43 41 H 0.000000 42 H 6.533362 0.000000 43 H 6.995653 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965750221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000016 -0.000012 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2387 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 901 288. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001076 0.000000139 -0.000000439 2 9 0.000000570 0.000001964 -0.000000421 3 9 0.000001305 -0.000000265 0.000000597 4 8 -0.000000549 -0.000000101 -0.000000189 5 1 -0.000000540 -0.000000061 -0.000000166 6 7 0.000000742 -0.000000426 0.000000395 7 7 -0.000000070 -0.000000319 0.000000088 8 7 0.000000312 -0.000000633 0.000000323 9 7 -0.000000228 -0.000000178 -0.000000025 10 7 -0.000000413 -0.000000244 -0.000000098 11 6 0.000000171 -0.000000234 0.000000135 12 6 0.000000820 -0.000000713 0.000000552 13 6 0.000000205 -0.000000837 0.000000328 14 6 -0.000000004 -0.000000312 0.000000081 15 6 0.000000475 0.000000279 0.000000068 16 6 0.000000331 0.000000880 -0.000000142 17 6 0.000000708 0.000001338 -0.000000161 18 6 0.000001306 0.000001257 0.000000076 19 6 0.000001613 0.000000743 0.000000341 20 6 0.000001214 0.000000184 0.000000348 21 6 0.000000095 -0.000000273 0.000000132 22 6 -0.000000347 -0.000000142 -0.000000091 23 6 -0.000001201 0.000000158 -0.000000506 24 6 -0.000000718 -0.000000023 -0.000000242 25 6 -0.000000660 -0.000000061 -0.000000219 26 6 -0.000001129 0.000000083 -0.000000438 27 6 -0.000001065 0.000000036 -0.000000396 28 6 -0.000000533 -0.000000159 -0.000000158 29 6 -0.000000065 -0.000000298 0.000000076 30 6 -0.000000130 -0.000000266 0.000000035 31 6 -0.000000477 -0.000000188 -0.000000081 32 1 -0.000000018 0.000000023 -0.000000017 33 1 0.000001204 -0.000000929 0.000000738 34 1 -0.000000182 0.000000950 -0.000000366 35 1 0.000001571 0.000001613 0.000000069 36 1 0.000000401 -0.000000611 0.000000345 37 1 -0.000001636 0.000000313 -0.000000697 38 1 -0.000001551 0.000000232 -0.000000641 39 1 -0.000001437 0.000000158 -0.000000576 40 1 0.000000357 -0.000000455 0.000000278 41 1 0.000000241 -0.000000374 0.000000207 42 1 0.000000591 -0.000001039 0.000000543 43 1 -0.000000200 -0.000001209 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000012 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 101 DE= -4.55D-13 DEPred=-2.30D-11 R= 1.97D-02 Trust test= 1.97D-02 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 Eigenvalues --- 0.00044 0.00263 0.00316 0.00429 0.00981 Eigenvalues --- 0.01284 0.01512 0.01558 0.01601 0.01827 Eigenvalues --- 0.01891 0.01978 0.02006 0.02085 0.02119 Eigenvalues --- 0.02144 0.02172 0.02184 0.02207 0.02215 Eigenvalues --- 0.02234 0.02244 0.02277 0.02332 0.02449 Eigenvalues --- 0.02496 0.02547 0.02604 0.02649 0.02863 Eigenvalues --- 0.03422 0.03853 0.04814 0.05309 0.05739 Eigenvalues --- 0.05844 0.05914 0.06696 0.06920 0.07530 Eigenvalues --- 0.08261 0.08481 0.09220 0.10431 0.12638 Eigenvalues --- 0.13115 0.14526 0.15782 0.15879 0.15956 Eigenvalues --- 0.16001 0.16003 0.16010 0.16034 0.16106 Eigenvalues --- 0.16658 0.17706 0.19999 0.20616 0.21164 Eigenvalues --- 0.22041 0.22514 0.22906 0.23048 0.24021 Eigenvalues --- 0.24085 0.24352 0.24428 0.24896 0.25022 Eigenvalues --- 0.25754 0.25914 0.26350 0.27097 0.28831 Eigenvalues --- 0.29700 0.30037 0.30825 0.32038 0.32632 Eigenvalues --- 0.33358 0.34290 0.34477 0.34966 0.35133 Eigenvalues --- 0.35189 0.35372 0.35380 0.35445 0.35475 Eigenvalues --- 0.35497 0.35659 0.35764 0.35851 0.36007 Eigenvalues --- 0.36121 0.36447 0.36834 0.40939 0.42543 Eigenvalues --- 0.42748 0.43289 0.44776 0.46153 0.46478 Eigenvalues --- 0.46923 0.48032 0.48491 0.49160 0.49972 Eigenvalues --- 0.51447 0.51924 0.52426 0.52923 0.53497 Eigenvalues --- 0.55122 0.56400 0.57124 0.59205 0.60920 Eigenvalues --- 0.65001 0.67610 1.36217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.49767757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87105 0.12895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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-0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.708990D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709338 5.285936 7.306053 2 9 0 -1.132020 7.888752 3.767512 3 9 0 3.824113 9.716029 3.925536 4 8 0 3.137204 5.681920 4.877143 5 1 0 3.382476 5.430045 3.960829 6 7 0 5.340645 7.387224 0.974998 7 7 0 4.515215 5.989805 2.530333 8 7 0 5.004575 7.109611 3.115729 9 7 0 2.011230 7.549458 8.469799 10 7 0 -0.426737 9.364335 15.448267 11 6 0 4.736987 6.207076 1.248177 12 6 0 5.486756 7.928402 2.170742 13 6 0 4.929780 7.268107 4.558643 14 6 0 3.523756 6.994318 5.055542 15 6 0 2.376767 8.047389 4.913039 16 6 0 1.038656 7.524818 4.553911 17 6 0 0.082880 8.355053 4.103148 18 6 0 0.275923 9.786748 4.206026 19 6 0 1.551912 10.216169 4.186375 20 6 0 2.586353 9.399773 4.374139 21 6 0 3.027481 7.622830 6.287174 22 6 0 2.277761 6.933950 7.357449 23 6 0 1.070694 5.488964 8.885069 24 6 0 1.324047 6.746132 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255307 6.518276 11.610236 27 6 0 -0.098474 7.045809 12.839120 28 6 0 0.231083 8.369215 13.147878 29 6 0 0.915488 9.152975 12.215262 30 6 0 1.264254 8.615019 10.988354 31 6 0 -0.133007 8.920116 14.420711 32 1 0 4.453397 5.489539 0.491672 33 1 0 5.923039 8.890432 2.394963 34 1 0 0.834128 6.469432 4.670653 35 1 0 -0.580770 10.405295 4.467101 36 1 0 3.631557 8.428665 6.690247 37 1 0 0.555341 4.676030 9.373829 38 1 0 -0.007043 5.490391 11.388552 39 1 0 -0.628956 6.437805 13.562607 40 1 0 1.170673 10.178747 12.454955 41 1 0 1.794231 9.215674 10.260169 42 1 0 5.267055 8.269174 4.807787 43 1 0 5.591560 6.537617 5.030686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308822 0.981443 0.000000 6 N 7.595002 7.067181 4.053255 4.794783 4.071875 7 N 5.583536 6.085053 4.038435 2.738836 1.908599 8 N 5.634110 6.220103 2.973666 2.937338 2.483212 9 N 2.563002 5.666273 5.350785 4.202701 5.167498 10 N 9.353705 11.794694 12.286852 11.747787 12.725956 11 C 6.834692 6.604568 4.507143 4.000561 3.130010 12 C 6.900938 6.808777 3.006542 4.229856 3.724809 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610636 2.337243 3.599310 2.811522 3.198955 17 C 4.724769 1.343901 3.985050 4.132021 4.411719 18 C 5.649969 2.403536 3.559962 5.048459 5.356459 19 C 5.836469 3.577123 2.341170 4.852806 5.129213 20 C 5.127273 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066327 7.074345 4.513443 5.440215 24 C 2.543732 6.207690 6.672921 4.945027 5.919849 25 C 3.989908 7.229162 7.722876 6.399288 7.376657 26 C 4.707320 8.081534 9.056302 7.371523 8.335277 27 C 6.081132 9.169124 10.097957 8.701889 9.672215 28 C 6.768956 9.491057 9.988761 9.169086 10.147505 29 C 6.299566 8.783794 8.803220 8.416189 9.385196 30 C 4.983998 7.642654 7.592661 7.032632 8.001064 31 C 8.198772 10.749530 11.244598 10.595277 11.573606 32 H 7.348952 6.905377 5.481846 4.582764 3.631179 33 H 7.407190 7.256797 2.725757 4.921040 4.569537 34 H 3.018606 2.587638 4.476115 2.442738 2.842226 35 H 6.285863 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281858 6.153194 38 H 4.433347 8.068331 9.393102 7.233354 8.164774 39 H 6.777823 9.914747 11.110792 9.496979 10.454726 40 H 7.123268 9.274597 8.944598 9.028395 9.979600 41 H 4.916996 7.244188 6.670708 6.577839 7.518989 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670723 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705004 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315452 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972782 3.805772 3.318905 3.609999 10.981120 16 C 5.597736 4.305530 4.239018 4.034934 11.145322 17 C 6.194038 5.264384 5.171963 4.840987 11.401319 18 C 6.469054 5.932648 5.542198 5.118253 11.272096 19 C 5.715800 5.420866 4.766326 5.066561 11.466075 20 C 4.815666 4.329897 3.560370 4.530879 11.476771 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820491 10.043442 9.749968 3.742852 4.826564 27 C 13.055955 11.343384 10.981326 4.878061 3.505847 28 C 13.238237 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805625 10.183196 4.219053 3.506930 30 C 10.880796 9.433907 8.845026 2.834874 4.828224 31 C 14.597871 13.098617 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348747 14.523531 34 H 5.899907 4.285021 4.496693 4.121351 11.230637 35 H 7.507775 7.015460 6.624486 5.558404 11.031470 36 H 6.055547 4.902425 4.049971 2.562278 9.697842 37 H 10.039426 8.014989 8.054925 3.345665 7.735857 38 H 11.859082 9.958326 9.807028 4.102719 5.627155 39 H 13.963718 12.180897 11.888030 5.843205 3.487289 40 H 12.528794 11.279686 10.551755 4.847799 3.489255 41 H 10.106170 8.806835 8.110785 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117692 43 H 4.151312 2.776758 2.082976 5.066566 12.358650 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148058 2.692723 1.563602 0.000000 16 C 5.132442 5.062408 3.899586 2.590132 1.480741 17 C 5.867314 5.754833 4.988123 3.820769 2.452039 18 C 6.439255 5.894795 5.303421 4.366664 2.817584 19 C 5.903434 4.977917 4.498850 3.876073 2.431467 20 C 4.958848 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790498 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296267 6.185330 5.978912 26 C 11.294005 10.883959 8.493404 7.339848 7.189660 27 C 12.587101 12.074273 9.690153 8.585294 8.363775 28 C 12.906622 12.178421 9.852165 8.844090 8.515873 29 C 11.981616 11.103534 8.848226 7.919877 7.528620 30 C 10.617396 9.800574 7.522728 6.552120 6.202365 31 C 14.303604 13.513955 11.208093 10.236552 9.872003 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430290 34 H 5.197545 5.479517 4.174302 2.767262 2.220008 35 H 7.501002 6.944288 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880672 38 H 11.218140 11.004261 8.612790 7.405089 7.358876 39 H 13.434722 13.015314 10.614157 9.482872 9.297320 40 H 12.413083 11.377946 9.217074 8.392192 7.929555 41 H 9.946229 8.985024 6.792061 5.917248 5.504183 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121592 4.174627 4.698647 4.621205 3.882738 23 C 4.785882 5.661891 6.402816 6.682497 6.159557 24 C 4.870213 5.629384 6.069197 6.227921 5.781366 25 C 6.118867 6.704867 6.957900 7.136208 6.837811 26 C 7.170668 7.730449 8.093556 8.394599 8.130061 27 C 8.376587 8.835395 9.065497 9.361888 9.187239 28 C 8.673030 9.045954 9.053625 9.244693 9.142639 29 C 7.833414 8.193675 8.059688 8.123943 8.020967 30 C 6.530046 6.990657 6.953396 6.993808 6.790554 31 C 10.033614 10.335280 10.259536 10.452767 10.419146 32 H 5.683713 6.352586 7.050795 6.664119 5.818018 33 H 5.512091 6.108353 5.997770 4.906474 3.912804 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619680 6.445038 7.273494 7.654801 7.171867 38 H 7.207267 7.828887 8.374212 8.754123 8.438659 39 H 9.226003 9.678011 9.978970 10.341467 10.175432 40 H 8.335903 8.617530 8.306568 8.277449 8.240785 41 H 5.999273 6.448123 6.267698 6.160412 5.941944 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611788 9.788546 34 H 2.958761 3.085243 4.333426 4.716022 6.054149 35 H 4.906552 5.345611 6.812936 6.394507 7.102579 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054660 4.068436 6.032758 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406997 33 H 11.075719 12.195969 12.177651 11.026457 9.778879 34 H 6.963851 8.241711 8.708397 8.008068 6.685948 35 H 8.175103 9.033796 8.953246 7.990063 7.009704 36 H 6.265376 7.323528 7.298476 6.198988 4.910456 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628822 9.735904 9.743107 8.636430 7.371664 43 H 8.471508 9.675039 9.898397 8.962359 7.650816 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099744 5.614551 6.077583 0.000000 35 H 10.073759 8.081555 6.992001 4.187408 0.000000 36 H 8.612407 6.909140 4.890151 3.967740 5.156854 37 H 6.630016 9.733928 9.761041 5.041218 7.628317 38 H 4.579614 11.774443 11.296494 6.840779 8.508345 39 H 2.672859 14.056275 13.178022 9.011573 9.923282 40 H 2.673562 13.262167 11.200364 8.629463 8.180752 41 H 4.594748 10.787900 8.888999 6.301296 6.373026 42 H 11.045031 5.197813 2.576430 4.786306 6.235073 43 H 11.252535 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629248 2.244675 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507733 6.336550 4.950243 4.296534 0.000000 41 H 4.091393 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879426 10.712784 8.882904 43 H 3.189329 6.905933 8.536012 10.559283 9.376664 41 42 43 41 H 0.000000 42 H 6.533364 0.000000 43 H 6.995656 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966346510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1213 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2230 2138. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001067 0.000000110 -0.000000427 2 9 0.000000597 0.000001948 -0.000000417 3 9 0.000001470 -0.000000217 0.000000490 4 8 -0.000000529 -0.000000124 -0.000000146 5 1 -0.000000540 -0.000000066 -0.000000193 6 7 0.000000903 -0.000000569 0.000000458 7 7 -0.000000326 -0.000000273 0.000000026 8 7 0.000000279 -0.000000632 0.000000355 9 7 -0.000000286 -0.000000181 -0.000000020 10 7 -0.000000394 -0.000000247 -0.000000030 11 6 0.000000217 -0.000000169 0.000000119 12 6 0.000000912 -0.000000722 0.000000461 13 6 0.000000152 -0.000000827 0.000000375 14 6 -0.000000009 -0.000000268 0.000000084 15 6 0.000000503 0.000000097 0.000000171 16 6 0.000000273 0.000000866 -0.000000226 17 6 0.000000750 0.000001429 -0.000000190 18 6 0.000001417 0.000001327 0.000000150 19 6 0.000001348 0.000000645 0.000000346 20 6 0.000001088 0.000000299 0.000000378 21 6 0.000000101 -0.000000262 0.000000115 22 6 -0.000000376 -0.000000106 -0.000000091 23 6 -0.000001174 0.000000164 -0.000000470 24 6 -0.000000714 -0.000000012 -0.000000285 25 6 -0.000000669 -0.000000065 -0.000000230 26 6 -0.000001233 0.000000120 -0.000000485 27 6 -0.000001155 0.000000100 -0.000000430 28 6 -0.000000530 -0.000000146 -0.000000118 29 6 0.000000029 -0.000000353 0.000000150 30 6 -0.000000036 -0.000000298 0.000000078 31 6 -0.000000462 -0.000000217 -0.000000204 32 1 -0.000000031 0.000000033 -0.000000005 33 1 0.000001244 -0.000000933 0.000000753 34 1 -0.000000169 0.000000943 -0.000000384 35 1 0.000001624 0.000001571 0.000000080 36 1 0.000000399 -0.000000600 0.000000344 37 1 -0.000001613 0.000000307 -0.000000693 38 1 -0.000001615 0.000000256 -0.000000671 39 1 -0.000001492 0.000000177 -0.000000605 40 1 0.000000417 -0.000000484 0.000000300 41 1 0.000000295 -0.000000396 0.000000231 42 1 0.000000596 -0.000001015 0.000000544 43 1 -0.000000192 -0.000001208 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000105 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 102 Trust test= 0.00D+00 RLast= 8.94D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 Eigenvalues --- 0.00002 0.00186 0.00371 0.00734 0.00988 Eigenvalues --- 0.01306 0.01552 0.01582 0.01657 0.01832 Eigenvalues --- 0.01899 0.01984 0.02014 0.02098 0.02121 Eigenvalues --- 0.02144 0.02173 0.02184 0.02206 0.02223 Eigenvalues --- 0.02235 0.02256 0.02277 0.02368 0.02473 Eigenvalues --- 0.02500 0.02546 0.02602 0.02651 0.02861 Eigenvalues --- 0.03477 0.04046 0.04363 0.05299 0.05714 Eigenvalues --- 0.05871 0.06050 0.06697 0.06895 0.07554 Eigenvalues --- 0.08129 0.08642 0.09218 0.10503 0.12418 Eigenvalues --- 0.13220 0.14228 0.15807 0.15892 0.15960 Eigenvalues --- 0.16002 0.16010 0.16019 0.16048 0.16102 Eigenvalues --- 0.16744 0.17691 0.20114 0.20756 0.21208 Eigenvalues --- 0.22076 0.22453 0.22925 0.23118 0.24050 Eigenvalues --- 0.24095 0.24365 0.24551 0.24988 0.25068 Eigenvalues --- 0.25722 0.25855 0.26455 0.27402 0.28927 Eigenvalues --- 0.29847 0.29960 0.31537 0.32323 0.32722 Eigenvalues --- 0.33344 0.34337 0.34586 0.35006 0.35091 Eigenvalues --- 0.35221 0.35378 0.35386 0.35471 0.35484 Eigenvalues --- 0.35551 0.35755 0.35785 0.35883 0.36033 Eigenvalues --- 0.36117 0.36427 0.36832 0.40918 0.42594 Eigenvalues --- 0.42786 0.44463 0.45128 0.46156 0.46625 Eigenvalues --- 0.46953 0.48255 0.48535 0.49650 0.50705 Eigenvalues --- 0.51569 0.52295 0.52578 0.53159 0.53803 Eigenvalues --- 0.56110 0.56429 0.58091 0.59349 0.61849 Eigenvalues --- 0.65052 0.67657 1.27258 Eigenvalue 1 is 2.44D-05 Eigenvector: D88 D87 D86 D85 D79 1 -0.40036 -0.39884 -0.37967 -0.37814 0.21367 D75 D77 D80 D76 D78 1 0.20348 0.19744 0.18808 0.17790 0.17185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.51453298D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08896 0.91104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 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-0.00000 -0.00000 -0.00000 -0.00000 0.00155 D91 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.833675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709337 5.285937 7.306053 2 9 0 -1.132021 7.888751 3.767513 3 9 0 3.824111 9.716028 3.925532 4 8 0 3.137204 5.681921 4.877143 5 1 0 3.382475 5.430045 3.960829 6 7 0 5.340651 7.387222 0.974999 7 7 0 4.515213 5.989807 2.530333 8 7 0 5.004575 7.109612 3.115729 9 7 0 2.011229 7.549459 8.469799 10 7 0 -0.426734 9.364335 15.448268 11 6 0 4.736988 6.207077 1.248177 12 6 0 5.486761 7.928401 2.170743 13 6 0 4.929780 7.268108 4.558643 14 6 0 3.523755 6.994318 5.055542 15 6 0 2.376766 8.047389 4.913038 16 6 0 1.038655 7.524817 4.553910 17 6 0 0.082878 8.355052 4.103149 18 6 0 0.275921 9.786747 4.206027 19 6 0 1.551910 10.216168 4.186375 20 6 0 2.586351 9.399773 4.374137 21 6 0 3.027480 7.622830 6.287174 22 6 0 2.277760 6.933950 7.357449 23 6 0 1.070694 5.488964 8.885069 24 6 0 1.324047 6.746132 9.352990 25 6 0 0.940341 7.292941 10.667592 26 6 0 0.255305 6.518277 11.610235 27 6 0 -0.098475 7.045810 12.839120 28 6 0 0.231084 8.369215 13.147878 29 6 0 0.915490 9.152975 12.215263 30 6 0 1.264256 8.615019 10.988355 31 6 0 -0.133005 8.920115 14.420712 32 1 0 4.453398 5.489540 0.491672 33 1 0 5.923046 8.890429 2.394965 34 1 0 0.834128 6.469431 4.670652 35 1 0 -0.580772 10.405293 4.467103 36 1 0 3.631555 8.428666 6.690246 37 1 0 0.555342 4.676030 9.373830 38 1 0 -0.007046 5.490393 11.388550 39 1 0 -0.628958 6.437806 13.562606 40 1 0 1.170677 10.178746 12.454957 41 1 0 1.794233 9.215674 10.260170 42 1 0 5.267054 8.269176 4.807787 43 1 0 5.591560 6.537619 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960361 5.284615 0.000000 4 O 2.845208 4.932309 4.201361 0.000000 5 H 3.743084 5.144248 4.308821 0.981443 0.000000 6 N 7.595003 7.067188 4.053255 4.794785 4.071876 7 N 5.583535 6.085052 4.038431 2.738835 1.908598 8 N 5.634110 6.220105 2.973665 2.937338 2.483213 9 N 2.563002 5.666272 5.350787 4.202701 5.167498 10 N 9.353705 11.794695 12.286855 11.747787 12.725956 11 C 6.834693 6.604571 4.507140 4.000561 3.130010 12 C 6.900939 6.808784 3.006544 4.229858 3.724810 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961189 16 C 3.610636 2.337243 3.599309 2.811522 3.198954 17 C 4.724768 1.343901 3.985050 4.132022 4.411718 18 C 5.649968 2.403536 3.559962 5.048459 5.356458 19 C 5.836468 3.577123 2.341170 4.852806 5.129212 20 C 5.127273 4.059246 1.353999 3.791949 4.069812 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042410 4.680727 2.908288 3.875455 23 C 1.715336 6.066326 7.074347 4.513443 5.440215 24 C 2.543732 6.207690 6.672923 4.945027 5.919849 25 C 3.989908 7.229161 7.722879 6.399288 7.376657 26 C 4.707320 8.081532 9.056304 7.371523 8.335277 27 C 6.081132 9.169123 10.097960 8.701889 9.672215 28 C 6.768956 9.491057 9.988764 9.169086 10.147505 29 C 6.299566 8.783795 8.803224 8.416189 9.385196 30 C 4.983998 7.642655 7.592664 7.032631 8.001064 31 C 8.198772 10.749531 11.244601 10.595276 11.573605 32 H 7.348953 6.905379 5.481843 4.582765 3.631180 33 H 7.407192 7.256806 2.725762 4.921042 4.569539 34 H 3.018607 2.587638 4.476114 2.442739 2.842225 35 H 6.285861 2.669511 4.491255 6.025092 6.380966 36 H 3.735089 5.614761 3.055818 3.328113 4.062448 37 H 2.445280 6.678290 8.109894 5.281858 6.153194 38 H 4.433347 8.068328 9.393104 7.233354 8.164774 39 H 6.777823 9.914745 11.110795 9.496979 10.454726 40 H 7.123268 9.274599 8.944602 9.028395 9.979600 41 H 4.916996 7.244190 6.670712 6.577839 7.518989 42 H 5.272418 6.494233 2.225723 3.351859 3.511358 43 H 4.670723 6.973357 3.800991 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631719 6.149768 0.000000 10 N 15.705006 14.236689 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204237 14.605616 13 C 3.609086 2.433097 1.453518 4.888173 12.315451 14 C 4.484006 2.892873 2.443153 3.775323 11.368029 15 C 4.972784 3.805770 3.318905 3.610000 10.981121 16 C 5.597741 4.305528 4.239019 4.034934 11.145323 17 C 6.194044 5.264382 5.171965 4.840986 11.401319 18 C 6.469060 5.932647 5.542199 5.118252 11.272096 19 C 5.715805 5.420864 4.766327 5.066560 11.466075 20 C 4.815668 4.329895 3.560370 4.530880 11.476773 21 C 5.798747 4.358207 3.772315 2.408735 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168487 2.302758 7.767648 24 C 9.313154 7.569955 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820492 10.043441 9.749968 3.742852 4.826564 27 C 13.055957 11.343383 10.981326 4.878061 3.505847 28 C 13.238238 11.693913 11.181092 5.072015 2.591290 29 C 12.208336 10.805624 10.183195 4.219053 3.506930 30 C 10.880798 9.433906 8.845025 2.834874 4.828224 31 C 14.597872 13.098616 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348750 14.523533 34 H 5.899910 4.285019 4.496693 4.121352 11.230639 35 H 7.507782 7.015458 6.624487 5.558402 11.031469 36 H 6.055548 4.902424 4.049971 2.562278 9.697841 37 H 10.039427 8.014988 8.054925 3.345665 7.735857 38 H 11.859084 9.958326 9.807028 4.102719 5.627155 39 H 13.963720 12.180897 11.888030 5.843205 3.487289 40 H 12.528795 11.279684 10.551755 4.847799 3.489255 41 H 10.106172 8.806834 8.110785 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151311 2.776759 2.082977 5.066565 12.358647 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612198 1.516171 0.000000 15 C 4.731660 4.148062 2.692723 1.563601 0.000000 16 C 5.132443 5.062412 3.899586 2.590132 1.480741 17 C 5.867316 5.754839 4.988123 3.820769 2.452039 18 C 6.439257 5.894802 5.303421 4.366664 2.817584 19 C 5.903435 4.977922 4.498849 3.876073 2.431467 20 C 4.958848 3.928392 3.173278 2.670065 1.470810 21 C 5.506202 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398493 6.064310 4.790498 4.901876 24 C 8.810604 8.385144 6.021589 4.834085 4.744962 25 C 10.213668 9.657650 7.296266 6.185330 5.978913 26 C 11.294006 10.883960 8.493404 7.339849 7.189661 27 C 12.587101 12.074274 9.690152 8.585294 8.363776 28 C 12.906622 12.178422 9.852164 8.844090 8.515874 29 C 11.981617 11.103535 8.848224 7.919877 7.528621 30 C 10.617396 9.800575 7.522727 6.552119 6.202367 31 C 14.303604 13.513957 11.208092 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053456 4.430295 34 H 5.197546 5.479520 4.174302 2.767262 2.220008 35 H 7.501005 6.944294 6.341647 5.369185 3.808622 36 H 5.981100 4.911005 2.752456 2.177437 2.208696 37 H 9.265878 9.315647 7.002900 5.730056 5.880673 38 H 11.218140 11.004262 8.612790 7.405089 7.358875 39 H 13.434723 13.015316 10.614157 9.482872 9.297320 40 H 12.413083 11.377948 9.217073 8.392192 7.929557 41 H 9.946229 8.985025 6.792060 5.917247 5.504185 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121592 4.174626 4.698645 4.621203 3.882738 23 C 4.785882 5.661890 6.402815 6.682496 6.159558 24 C 4.870213 5.629384 6.069196 6.227920 5.781367 25 C 6.118868 6.704867 6.957898 7.136207 6.837812 26 C 7.170668 7.730447 8.093554 8.394598 8.130062 27 C 8.376587 8.835394 9.065495 9.361887 9.187239 28 C 8.673031 9.045955 9.053625 9.244694 9.142640 29 C 7.833416 8.193676 8.059689 8.123944 8.020969 30 C 6.530047 6.990658 6.953397 6.993808 6.790556 31 C 10.033615 10.335280 10.259536 10.452768 10.419148 32 H 5.683713 6.352587 7.050797 6.664119 5.818017 33 H 5.512097 6.108362 5.997779 4.906482 3.912811 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392220 4.390445 3.713416 2.720269 37 H 5.619681 6.445037 7.273493 7.654801 7.171867 38 H 7.207266 7.828885 8.374209 8.754121 8.438659 39 H 9.226003 9.678010 9.978967 10.341466 10.175433 40 H 8.335905 8.617532 8.306570 8.277450 8.240788 41 H 5.999275 6.448125 6.267699 6.160414 5.941947 42 H 4.300916 5.232549 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014020 6.460817 8.788443 8.611790 9.788548 34 H 2.958761 3.085244 4.333427 4.716024 6.054151 35 H 4.906550 5.345608 6.812933 6.394505 7.102576 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054660 4.068435 6.032757 6.077619 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406997 33 H 11.075721 12.195971 12.177653 11.026459 9.778882 34 H 6.963852 8.241713 8.708399 8.008070 6.685950 35 H 8.175100 9.033792 8.953245 7.990062 7.009703 36 H 6.265376 7.323528 7.298476 6.198987 4.910455 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628822 9.735904 9.743106 8.636429 7.371663 43 H 8.471507 9.675038 9.898395 8.962357 7.650813 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099746 5.614550 6.077588 0.000000 35 H 10.073757 8.081556 6.992011 4.187408 0.000000 36 H 8.612406 6.909139 4.890153 3.967741 5.156852 37 H 6.630016 9.733928 9.761043 5.041219 7.628315 38 H 4.579614 11.774443 11.296496 6.840779 8.508340 39 H 2.672859 14.056275 13.178024 9.011574 9.923279 40 H 2.673562 13.262167 11.200366 8.629466 8.180752 41 H 4.594748 10.787900 8.889001 6.301299 6.373027 42 H 11.045030 5.197813 2.576430 4.786306 6.235072 43 H 11.252533 4.795471 3.548609 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629248 2.244675 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507733 6.336550 4.950243 4.296534 0.000000 41 H 4.091392 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879426 10.712783 8.882903 43 H 3.189328 6.905932 8.536012 10.559282 9.376662 41 42 43 41 H 0.000000 42 H 6.533362 0.000000 43 H 6.995653 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965693957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000001 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2945 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3255. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2761 1240. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001095 0.000000090 -0.000000447 2 9 0.000000621 0.000001957 -0.000000399 3 9 0.000001632 -0.000000180 0.000000513 4 8 -0.000000587 -0.000000092 -0.000000127 5 1 -0.000000515 -0.000000072 -0.000000218 6 7 0.000000630 -0.000000479 0.000000499 7 7 -0.000000047 -0.000000525 0.000000015 8 7 0.000000335 -0.000000616 0.000000418 9 7 -0.000000261 -0.000000213 0.000000027 10 7 -0.000000426 -0.000000251 -0.000000115 11 6 0.000000248 -0.000000099 0.000000112 12 6 0.000000826 -0.000000652 0.000000303 13 6 0.000000164 -0.000000863 0.000000413 14 6 0.000000044 -0.000000323 0.000000086 15 6 0.000000502 0.000000062 0.000000194 16 6 0.000000223 0.000000848 -0.000000192 17 6 0.000000729 0.000001555 -0.000000219 18 6 0.000001488 0.000001261 0.000000124 19 6 0.000001264 0.000000648 0.000000324 20 6 0.000000922 0.000000336 0.000000389 21 6 0.000000119 -0.000000300 0.000000085 22 6 -0.000000360 -0.000000101 -0.000000044 23 6 -0.000001196 0.000000194 -0.000000478 24 6 -0.000000686 0.000000005 -0.000000308 25 6 -0.000000655 -0.000000074 -0.000000227 26 6 -0.000001106 0.000000082 -0.000000436 27 6 -0.000001052 0.000000086 -0.000000390 28 6 -0.000000550 -0.000000140 -0.000000107 29 6 -0.000000096 -0.000000324 0.000000107 30 6 -0.000000140 -0.000000268 0.000000033 31 6 -0.000000441 -0.000000209 -0.000000149 32 1 -0.000000019 0.000000034 0.000000011 33 1 0.000001196 -0.000000905 0.000000758 34 1 -0.000000175 0.000000923 -0.000000357 35 1 0.000001646 0.000001562 0.000000044 36 1 0.000000419 -0.000000584 0.000000346 37 1 -0.000001632 0.000000311 -0.000000705 38 1 -0.000001552 0.000000228 -0.000000642 39 1 -0.000001440 0.000000155 -0.000000583 40 1 0.000000357 -0.000000461 0.000000270 41 1 0.000000243 -0.000000378 0.000000208 42 1 0.000000609 -0.000000998 0.000000548 43 1 -0.000000185 -0.000001226 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000046 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 103 DE= -2.64D-11 DEPred=-8.83D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 Eigenvalues --- 0.00005 0.00247 0.00372 0.00426 0.00983 Eigenvalues --- 0.01270 0.01505 0.01556 0.01600 0.01827 Eigenvalues --- 0.01888 0.01975 0.02006 0.02085 0.02120 Eigenvalues --- 0.02144 0.02172 0.02184 0.02205 0.02215 Eigenvalues --- 0.02234 0.02244 0.02280 0.02349 0.02458 Eigenvalues --- 0.02496 0.02545 0.02601 0.02639 0.02896 Eigenvalues --- 0.03366 0.03848 0.04863 0.05300 0.05716 Eigenvalues --- 0.05861 0.05971 0.06699 0.06877 0.07534 Eigenvalues --- 0.08206 0.08406 0.09215 0.10402 0.12555 Eigenvalues --- 0.13088 0.14392 0.15759 0.15868 0.15901 Eigenvalues --- 0.15996 0.16002 0.16010 0.16033 0.16106 Eigenvalues --- 0.16676 0.17669 0.19967 0.20449 0.21050 Eigenvalues --- 0.21990 0.22466 0.22807 0.23034 0.23849 Eigenvalues --- 0.24079 0.24353 0.24415 0.24862 0.25026 Eigenvalues --- 0.25692 0.25896 0.26198 0.26919 0.28759 Eigenvalues --- 0.29811 0.30215 0.30577 0.32030 0.32603 Eigenvalues --- 0.33361 0.34255 0.34517 0.34934 0.35109 Eigenvalues --- 0.35259 0.35370 0.35396 0.35435 0.35475 Eigenvalues --- 0.35491 0.35652 0.35778 0.35849 0.36012 Eigenvalues --- 0.36092 0.36446 0.36777 0.40896 0.41673 Eigenvalues --- 0.42687 0.42865 0.44820 0.46158 0.46424 Eigenvalues --- 0.46939 0.48127 0.48556 0.48755 0.49816 Eigenvalues --- 0.51457 0.51923 0.52448 0.53227 0.53552 Eigenvalues --- 0.55265 0.56429 0.57296 0.59177 0.60780 Eigenvalues --- 0.64991 0.67571 1.37755 Eigenvalue 1 is 4.85D-05 Eigenvector: D88 D87 D86 D85 D90 1 -0.50851 -0.50525 -0.47685 -0.47359 -0.06262 D92 D83 D4 D99 D76 1 -0.05939 -0.05875 0.05014 0.04532 -0.03299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.44294929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91084 0.08916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 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0.00000 0.00000 0.00155 D91 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D92 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 -0.00000 0.00000 0.00000 3.14118 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000005 0.000004 NO Predicted change in Energy=-4.618171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709337 5.285935 7.306053 2 9 0 -1.132018 7.888752 3.767511 3 9 0 3.824114 9.716031 3.925540 4 8 0 3.137205 5.681920 4.877142 5 1 0 3.382480 5.430044 3.960829 6 7 0 5.340638 7.387225 0.974997 7 7 0 4.515221 5.989801 2.530334 8 7 0 5.004575 7.109611 3.115728 9 7 0 2.011231 7.549457 8.469800 10 7 0 -0.426738 9.364337 15.448265 11 6 0 4.736989 6.207074 1.248178 12 6 0 5.486748 7.928406 2.170739 13 6 0 4.929781 7.268108 4.558642 14 6 0 3.523757 6.994317 5.055542 15 6 0 2.376768 8.047389 4.913041 16 6 0 1.038657 7.524818 4.553911 17 6 0 0.082881 8.355053 4.103149 18 6 0 0.275924 9.786748 4.206028 19 6 0 1.551912 10.216170 4.186378 20 6 0 2.586353 9.399774 4.374141 21 6 0 3.027483 7.622828 6.287175 22 6 0 2.277762 6.933948 7.357449 23 6 0 1.070693 5.488964 8.885069 24 6 0 1.324047 6.746131 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255304 6.518277 11.610234 27 6 0 -0.098477 7.045811 12.839118 28 6 0 0.231083 8.369215 13.147877 29 6 0 0.915491 9.152974 12.215263 30 6 0 1.264257 8.615018 10.988355 31 6 0 -0.133008 8.920117 14.420710 32 1 0 4.453403 5.489534 0.491674 33 1 0 5.923024 8.890438 2.394960 34 1 0 0.834130 6.469431 4.670652 35 1 0 -0.580770 10.405294 4.467103 36 1 0 3.631559 8.428663 6.690248 37 1 0 0.555339 4.676030 9.373829 38 1 0 -0.007048 5.490393 11.388550 39 1 0 -0.628962 6.437808 13.562605 40 1 0 1.170679 10.178745 12.454956 41 1 0 1.794236 9.215672 10.260170 42 1 0 5.267055 8.269175 4.807786 43 1 0 5.591562 6.537618 5.030686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845210 4.932307 4.201362 0.000000 5 H 3.743086 5.144250 4.308825 0.981443 0.000000 6 N 7.595001 7.067173 4.053256 4.794780 4.071871 7 N 5.583538 6.085058 4.038442 2.738836 1.908598 8 N 5.634111 6.220101 2.973669 2.937337 2.483211 9 N 2.563002 5.666273 5.350783 4.202702 5.167500 10 N 9.353705 11.794693 12.286848 11.747788 12.725957 11 C 6.834692 6.604568 4.507149 4.000559 3.130008 12 C 6.900937 6.808768 3.006540 4.229854 3.724806 13 C 4.674241 6.144632 2.759646 2.414697 2.475884 14 C 3.357899 4.912767 2.962237 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961192 16 C 3.610636 2.337243 3.599311 2.811522 3.198957 17 C 4.724768 1.343901 3.985051 4.132021 4.411721 18 C 5.649968 2.403536 3.559962 5.048459 5.356461 19 C 5.836468 3.577122 2.341170 4.852806 5.129215 20 C 5.127273 4.059246 1.353999 3.791950 4.069816 21 C 2.869963 4.870407 3.254756 2.401532 3.216553 22 C 1.744046 5.042411 4.680726 2.908289 3.875456 23 C 1.715336 6.066327 7.074345 4.513445 5.440218 24 C 2.543732 6.207691 6.672920 4.945029 5.919851 25 C 3.989908 7.229162 7.722874 6.399290 7.376659 26 C 4.707320 8.081533 9.056300 7.371525 8.335279 27 C 6.081132 9.169123 10.097954 8.701891 9.672217 28 C 6.768956 9.491057 9.988758 9.169087 10.147506 29 C 6.299565 8.783795 8.803217 8.416190 9.385197 30 C 4.983998 7.642655 7.592657 7.032632 8.001065 31 C 8.198772 10.749530 11.244594 10.595277 11.573607 32 H 7.348953 6.905381 5.481854 4.582763 3.631178 33 H 7.407188 7.256782 2.725748 4.921037 4.569534 34 H 3.018607 2.587638 4.476115 2.442738 2.842229 35 H 6.285861 2.669511 4.491256 6.025092 6.380969 36 H 3.735089 5.614763 3.055815 3.328113 4.062448 37 H 2.445280 6.678290 8.109893 5.281860 6.153197 38 H 4.433347 8.068328 9.393101 7.233357 8.164777 39 H 6.777824 9.914745 11.110789 9.496981 10.454728 40 H 7.123268 9.274599 8.944594 9.028396 9.979600 41 H 4.916996 7.244191 6.670705 6.577839 7.518989 42 H 5.272420 6.494231 2.225720 3.351859 3.511357 43 H 4.670726 6.973356 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631722 6.149769 0.000000 10 N 15.705002 14.236691 13.662884 7.611600 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204234 14.605612 13 C 3.609086 2.433097 1.453518 4.888174 12.315452 14 C 4.484003 2.892876 2.443153 3.775323 11.368029 15 C 4.972779 3.805777 3.318905 3.609998 10.981118 16 C 5.597731 4.305535 4.239018 4.034934 11.145321 17 C 6.194032 5.264390 5.171962 4.840987 11.401317 18 C 6.469049 5.932655 5.542198 5.118252 11.272092 19 C 5.715797 5.420874 4.766327 5.066560 11.466070 20 C 4.815664 4.329904 3.560372 4.530878 11.476767 21 C 5.798744 4.358210 3.772315 2.408735 9.944349 22 C 7.093826 5.403580 5.045648 1.298928 8.870310 23 C 9.187223 7.245568 7.168488 2.302758 7.767648 24 C 9.313151 7.569958 7.251334 1.377527 6.860949 25 C 10.645088 8.982923 8.578010 2.458231 5.386504 26 C 11.820489 10.043444 9.749969 3.742852 4.826564 27 C 13.055953 11.343386 10.981326 4.878061 3.505847 28 C 13.238235 11.693915 11.181093 5.072015 2.591290 29 C 12.208332 10.805626 10.183195 4.219053 3.506930 30 C 10.880794 9.433909 8.845025 2.834873 4.828224 31 C 14.597868 13.098619 12.548916 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348744 14.523527 34 H 5.899901 4.285025 4.496691 4.121352 11.230637 35 H 7.507770 7.015467 6.624486 5.558403 11.031466 36 H 6.055546 4.902427 4.049971 2.562278 9.697841 37 H 10.039424 8.014991 8.054927 3.345665 7.735857 38 H 11.859081 9.958329 9.807029 4.102719 5.627155 39 H 13.963717 12.180900 11.888031 5.843205 3.487289 40 H 12.528791 11.279687 10.551754 4.847799 3.489255 41 H 10.106168 8.806836 8.110784 2.455359 5.645454 42 H 3.933640 3.308714 2.067981 4.952648 12.117691 43 H 4.151314 2.776755 2.082976 5.066566 12.358650 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612194 1.516172 0.000000 15 C 4.731662 4.148054 2.692723 1.563602 0.000000 16 C 5.132444 5.062401 3.899586 2.590132 1.480741 17 C 5.867316 5.754825 4.988122 3.820769 2.452039 18 C 6.439258 5.894788 5.303421 4.366665 2.817584 19 C 5.903439 4.977911 4.498850 3.876074 2.431467 20 C 4.958852 3.928383 3.173279 2.670066 1.470810 21 C 5.506202 4.804831 2.594685 1.469092 1.578584 22 C 6.625658 6.179684 3.870167 2.618191 2.687878 23 C 8.501736 8.398490 6.064312 4.790499 4.901875 24 C 8.810604 8.385141 6.021591 4.834085 4.744961 25 C 10.213668 9.657647 7.296267 6.185330 5.978911 26 C 11.294006 10.883958 8.493406 7.339849 7.189659 27 C 12.587101 12.074271 9.690154 8.585295 8.363774 28 C 12.906622 12.178418 9.852165 8.844090 8.515871 29 C 11.981616 11.103531 8.848225 7.919876 7.528618 30 C 10.617396 9.800572 7.522728 6.552119 6.202364 31 C 14.303604 13.513953 11.208093 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894641 5.513939 33 H 3.149958 1.079869 2.880974 4.053450 4.430282 34 H 5.197545 5.479510 4.174301 2.767262 2.220008 35 H 7.501006 6.944281 6.341647 5.369186 3.808622 36 H 5.981101 4.911002 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002902 5.730057 5.880672 38 H 11.218140 11.004260 8.612793 7.405090 7.358874 39 H 13.434723 13.015313 10.614159 9.482873 9.297318 40 H 12.413083 11.377943 9.217073 8.392192 7.929553 41 H 9.946229 8.985021 6.792060 5.917247 5.504183 42 H 4.147776 2.668034 1.085340 2.173876 2.900695 43 H 3.891905 3.181913 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649119 2.647986 22 C 3.121592 4.174627 4.698646 4.621204 3.882738 23 C 4.785881 5.661890 6.402814 6.682495 6.159556 24 C 4.870212 5.629384 6.069196 6.227919 5.781365 25 C 6.118867 6.704866 6.957897 7.136205 6.837809 26 C 7.170667 7.730447 8.093552 8.394596 8.130059 27 C 8.376586 8.835393 9.065493 9.361884 9.187235 28 C 8.673029 9.045953 9.053622 9.244690 9.142635 29 C 7.833414 8.193675 8.059687 8.123940 8.020965 30 C 6.530046 6.990657 6.953395 6.993805 6.790552 31 C 10.033613 10.335278 10.259532 10.452763 10.419143 32 H 5.683717 6.352591 7.050802 6.664126 5.818024 33 H 5.512080 6.108340 5.997756 4.906461 3.912793 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392222 4.390447 3.713418 2.720268 37 H 5.619680 6.445037 7.273491 7.654799 7.171866 38 H 7.207266 7.828885 8.374208 8.754119 8.438656 39 H 9.226002 9.678009 9.978965 10.341462 10.175429 40 H 8.335903 8.617531 8.306567 8.277446 8.240783 41 H 5.999274 6.448125 6.267698 6.160411 5.941943 42 H 4.300915 5.232547 5.251336 4.240191 2.941507 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723103 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014013 6.460812 8.788439 8.611784 9.788543 34 H 2.958761 3.085244 4.333427 4.716023 6.054150 35 H 4.906553 5.345610 6.812933 6.394505 7.102576 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149637 6.477906 6.206920 7.349205 43 H 3.054660 4.068437 6.032761 6.077621 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649177 12.782024 11.406998 33 H 11.075716 12.195965 12.177647 11.026453 9.778875 34 H 6.963851 8.241711 8.708397 8.008069 6.685949 35 H 8.175098 9.033790 8.953242 7.990061 7.009703 36 H 6.265376 7.323528 7.298475 6.198987 4.910455 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735905 9.743107 8.636430 7.371664 43 H 8.471511 9.675042 9.898398 8.962359 7.650815 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464586 4.165145 0.000000 34 H 10.099745 5.614552 6.077573 0.000000 35 H 10.073754 8.081561 6.991988 4.187408 0.000000 36 H 8.612406 6.909141 4.890148 3.967741 5.156855 37 H 6.630016 9.733928 9.761039 5.041219 7.628313 38 H 4.579614 11.774444 11.296492 6.840778 8.508339 39 H 2.672858 14.056275 13.178020 9.011573 9.923276 40 H 2.673562 13.262168 11.200359 8.629465 8.180751 41 H 4.594748 10.787900 8.888993 6.301298 6.373027 42 H 11.045031 5.197813 2.576430 4.786305 6.235072 43 H 11.252536 4.795468 3.548616 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629248 2.244676 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507732 6.336550 4.950243 4.296534 0.000000 41 H 4.091391 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480622 8.879428 10.712785 8.882903 43 H 3.189328 6.905936 8.536015 10.559286 9.376663 41 42 43 41 H 0.000000 42 H 6.533362 0.000000 43 H 6.995654 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966266342 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000001 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1263 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2006 761. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001045 0.000000207 -0.000000449 2 9 0.000000423 0.000001894 -0.000000448 3 9 0.000001102 -0.000000298 0.000000633 4 8 -0.000000559 -0.000000129 -0.000000196 5 1 -0.000000568 -0.000000102 -0.000000153 6 7 0.000000850 -0.000000504 0.000000251 7 7 -0.000000150 -0.000000097 0.000000115 8 7 0.000000334 -0.000000693 0.000000220 9 7 -0.000000230 -0.000000180 -0.000000046 10 7 -0.000000350 -0.000000356 -0.000000300 11 6 0.000000116 -0.000000311 0.000000128 12 6 0.000000817 -0.000000733 0.000000881 13 6 0.000000151 -0.000000811 0.000000345 14 6 0.000000079 -0.000000150 0.000000126 15 6 0.000000362 0.000000262 0.000000003 16 6 0.000000368 0.000000896 -0.000000158 17 6 0.000000885 0.000001377 -0.000000079 18 6 0.000001184 0.000001172 0.000000020 19 6 0.000001750 0.000000814 0.000000336 20 6 0.000001417 0.000000148 0.000000342 21 6 0.000000085 -0.000000323 0.000000226 22 6 -0.000000328 -0.000000162 -0.000000181 23 6 -0.000001198 0.000000161 -0.000000463 24 6 -0.000000743 -0.000000018 -0.000000241 25 6 -0.000000660 -0.000000036 -0.000000198 26 6 -0.000001123 0.000000090 -0.000000466 27 6 -0.000001067 -0.000000013 -0.000000427 28 6 -0.000000533 -0.000000216 -0.000000189 29 6 -0.000000040 -0.000000257 0.000000045 30 6 -0.000000123 -0.000000322 -0.000000002 31 6 -0.000000568 -0.000000002 0.000000243 32 1 -0.000000033 0.000000025 -0.000000062 33 1 0.000001236 -0.000000947 0.000000707 34 1 -0.000000180 0.000000977 -0.000000383 35 1 0.000001562 0.000001656 0.000000099 36 1 0.000000383 -0.000000611 0.000000307 37 1 -0.000001620 0.000000287 -0.000000701 38 1 -0.000001552 0.000000229 -0.000000644 39 1 -0.000001443 0.000000153 -0.000000561 40 1 0.000000359 -0.000000447 0.000000286 41 1 0.000000241 -0.000000366 0.000000209 42 1 0.000000598 -0.000001065 0.000000543 43 1 -0.000000190 -0.000001198 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000651 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 0.000000059 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 104 DE= -5.00D-12 DEPred=-4.62D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00025 0.00129 0.00249 0.00472 0.00969 Eigenvalues --- 0.01256 0.01506 0.01532 0.01593 0.01828 Eigenvalues --- 0.01891 0.01980 0.02007 0.02095 0.02122 Eigenvalues --- 0.02142 0.02171 0.02184 0.02205 0.02215 Eigenvalues --- 0.02233 0.02245 0.02273 0.02348 0.02447 Eigenvalues --- 0.02497 0.02539 0.02596 0.02627 0.02804 Eigenvalues --- 0.03362 0.03827 0.04919 0.05287 0.05717 Eigenvalues --- 0.05845 0.05920 0.06687 0.06920 0.07446 Eigenvalues --- 0.07707 0.08372 0.09227 0.10336 0.12052 Eigenvalues --- 0.13173 0.14351 0.15787 0.15886 0.15963 Eigenvalues --- 0.15978 0.16002 0.16009 0.16027 0.16079 Eigenvalues --- 0.16677 0.17663 0.19938 0.20380 0.21172 Eigenvalues --- 0.22028 0.22569 0.22932 0.23111 0.23881 Eigenvalues --- 0.24042 0.24330 0.24357 0.24972 0.25026 Eigenvalues --- 0.25556 0.25754 0.26328 0.27199 0.28818 Eigenvalues --- 0.29368 0.30072 0.30574 0.32061 0.32587 Eigenvalues --- 0.33337 0.34316 0.34465 0.34951 0.35142 Eigenvalues --- 0.35206 0.35368 0.35383 0.35462 0.35470 Eigenvalues --- 0.35492 0.35631 0.35747 0.35848 0.36005 Eigenvalues --- 0.36168 0.36482 0.36826 0.40946 0.42425 Eigenvalues --- 0.42752 0.43529 0.45204 0.46141 0.46376 Eigenvalues --- 0.46920 0.48075 0.48546 0.48910 0.49792 Eigenvalues --- 0.51509 0.51815 0.52377 0.53115 0.53956 Eigenvalues --- 0.54981 0.56392 0.57336 0.59280 0.60970 Eigenvalues --- 0.65020 0.67502 1.25853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.41531950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21590 0.78410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 0.00000 2.98309 R26 2.53954 -0.00000 -0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51541 0.00000 -0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 -0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 0.00000 1.87006 A3 1.79663 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0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 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 0.000025 0.000004 NO Predicted change in Energy=-1.488686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709333 5.285933 7.306052 2 9 0 -1.132010 7.888776 3.767507 3 9 0 3.824134 9.716031 3.925561 4 8 0 3.137196 5.681918 4.877140 5 1 0 3.382470 5.430040 3.960827 6 7 0 5.340624 7.387228 0.974996 7 7 0 4.515215 5.989796 2.530331 8 7 0 5.004573 7.109603 3.115727 9 7 0 2.011234 7.549453 8.469801 10 7 0 -0.426752 9.364340 15.448259 11 6 0 4.736976 6.207075 1.248174 12 6 0 5.486741 7.928402 2.170740 13 6 0 4.929782 7.268094 4.558642 14 6 0 3.523757 6.994312 5.055543 15 6 0 2.376773 8.047392 4.913045 16 6 0 1.038661 7.524829 4.553912 17 6 0 0.082891 8.355070 4.103148 18 6 0 0.275942 9.786763 4.206027 19 6 0 1.551933 10.216180 4.186383 20 6 0 2.586368 9.399777 4.374151 21 6 0 3.027487 7.622822 6.287177 22 6 0 2.277764 6.933944 7.357451 23 6 0 1.070691 5.488962 8.885069 24 6 0 1.324048 6.746128 9.352991 25 6 0 0.940341 7.292938 10.667592 26 6 0 0.255342 6.518262 11.610252 27 6 0 -0.098442 7.045797 12.839134 28 6 0 0.231077 8.369216 13.147874 29 6 0 0.915448 9.152988 12.215243 30 6 0 1.264218 8.615029 10.988337 31 6 0 -0.133018 8.920120 14.420706 32 1 0 4.453386 5.489539 0.491668 33 1 0 5.923018 8.890433 2.394963 34 1 0 0.834126 6.469444 4.670654 35 1 0 -0.580749 10.405314 4.467098 36 1 0 3.631568 8.428653 6.690251 37 1 0 0.555331 4.676030 9.373826 38 1 0 -0.006975 5.490365 11.388583 39 1 0 -0.628896 6.437784 13.562634 40 1 0 1.170604 10.178770 12.454922 41 1 0 1.794168 9.215693 10.260140 42 1 0 5.267064 8.269157 4.807790 43 1 0 5.591559 6.537597 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231570 0.000000 3 F 5.960358 5.284619 0.000000 4 O 2.845209 4.932305 4.201363 0.000000 5 H 3.743085 5.144248 4.308831 0.981443 0.000000 6 N 7.594998 7.067154 4.053258 4.794779 4.071872 7 N 5.583539 6.085054 4.038451 2.738839 1.908601 8 N 5.634110 6.220094 2.973673 2.937338 2.483212 9 N 2.563002 5.666277 5.350774 4.202701 5.167499 10 N 9.353705 11.794688 12.286834 11.747788 12.725957 11 C 6.834692 6.604556 4.507156 4.000560 3.130009 12 C 6.900933 6.808752 3.006539 4.229852 3.724805 13 C 4.674240 6.144629 2.759646 2.414697 2.475883 14 C 3.357898 4.912766 2.962236 1.379723 1.914500 15 C 3.714514 3.694452 2.419573 2.484955 2.961195 16 C 3.610641 2.337243 3.599312 2.811521 3.198958 17 C 4.724776 1.343901 3.985053 4.132020 4.411720 18 C 5.649977 2.403536 3.559962 5.048458 5.356461 19 C 5.836475 3.577124 2.341170 4.852807 5.129218 20 C 5.127275 4.059246 1.353999 3.791951 4.069819 21 C 2.869963 4.870409 3.254750 2.401531 3.216553 22 C 1.744046 5.042416 4.680719 2.908288 3.875456 23 C 1.715336 6.066336 7.074339 4.513444 5.440216 24 C 2.543733 6.207697 6.672912 4.945028 5.919850 25 C 3.989908 7.229166 7.722864 6.399289 7.376658 26 C 4.707320 8.081566 9.056295 7.371523 8.335278 27 C 6.081133 9.169150 10.097947 8.701890 9.672216 28 C 6.768956 9.491055 9.988745 9.169087 10.147506 29 C 6.299566 8.783767 8.803199 8.416190 9.385197 30 C 4.983998 7.642627 7.592640 7.032633 8.001065 31 C 8.198772 10.749526 11.244580 10.595277 11.573607 32 H 7.348953 6.905368 5.481862 4.582764 3.631180 33 H 7.407183 7.256763 2.725740 4.921034 4.569533 34 H 3.018611 2.587638 4.476118 2.442737 2.842230 35 H 6.285873 2.669510 4.491255 6.025092 6.380970 36 H 3.735089 5.614764 3.055804 3.328113 4.062448 37 H 2.445280 6.678299 8.109888 5.281858 6.153195 38 H 4.433347 8.068388 9.393101 7.233353 8.164774 39 H 6.777824 9.914788 11.110785 9.496978 10.454727 40 H 7.123268 9.274551 8.944571 9.028397 9.979601 41 H 4.916996 7.244137 6.670682 6.577841 7.518991 42 H 5.272418 6.494231 2.225718 3.351859 3.511357 43 H 4.670723 6.973354 3.800990 2.603778 2.692831 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202638 6.631724 6.149768 0.000000 10 N 15.704998 14.236694 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204229 14.605609 13 C 3.609086 2.433096 1.453518 4.888175 12.315457 14 C 4.484000 2.892878 2.443152 3.775323 11.368030 15 C 4.972772 3.805780 3.318905 3.609997 10.981113 16 C 5.597720 4.305536 4.239015 4.034934 11.145314 17 C 6.194014 5.264387 5.171957 4.840991 11.401312 18 C 6.469030 5.932652 5.542192 5.118258 11.272089 19 C 5.715782 5.420874 4.766324 5.066563 11.466066 20 C 4.815656 4.329907 3.560371 4.530876 11.476760 21 C 5.798740 4.358211 3.772314 2.408734 9.944349 22 C 7.093822 5.403582 5.045648 1.298928 8.870311 23 C 9.187220 7.245570 7.168487 2.302758 7.767648 24 C 9.313147 7.569960 7.251334 1.377527 6.860949 25 C 10.645084 8.982924 8.578010 2.458230 5.386504 26 C 11.820485 10.043444 9.749965 3.742852 4.826563 27 C 13.055949 11.343386 10.981324 4.878060 3.505846 28 C 13.238231 11.693918 11.181094 5.072015 2.591289 29 C 12.208328 10.805630 10.183200 4.219053 3.506930 30 C 10.880790 9.433913 8.845029 2.834874 4.828224 31 C 14.597864 13.098622 12.548918 6.472233 1.157358 32 H 2.149888 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348737 14.523522 34 H 5.899893 4.285028 4.496690 4.121350 11.230628 35 H 7.507749 7.015463 6.624480 5.558414 11.031466 36 H 6.055542 4.902428 4.049970 2.562279 9.697843 37 H 10.039421 8.014992 8.054926 3.345665 7.735856 38 H 11.859077 9.958327 9.807022 4.102718 5.627154 39 H 13.963712 12.180899 11.888026 5.843205 3.487287 40 H 12.528787 11.279692 10.551761 4.847799 3.489256 41 H 10.106164 8.806842 8.110792 2.455359 5.645455 42 H 3.933640 3.308714 2.067981 4.952649 12.117696 43 H 4.151316 2.776752 2.082976 5.066569 12.358660 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612190 1.516171 0.000000 15 C 4.731660 4.148047 2.692724 1.563603 0.000000 16 C 5.132438 5.062391 3.899585 2.590132 1.480741 17 C 5.867305 5.754810 4.988121 3.820769 2.452039 18 C 6.439246 5.894771 5.303420 4.366665 2.817584 19 C 5.903431 4.977897 4.498851 3.876076 2.431469 20 C 4.958850 3.928375 3.173280 2.670067 1.470810 21 C 5.506201 4.804827 2.594686 1.469092 1.578584 22 C 6.625657 6.179680 3.870167 2.618190 2.687878 23 C 8.501735 8.398486 6.064311 4.790499 4.901876 24 C 8.810603 8.385137 6.021591 4.834085 4.744960 25 C 10.213666 9.657642 7.296268 6.185330 5.978909 26 C 11.294005 10.883952 8.493400 7.339848 7.189665 27 C 12.587100 12.074266 9.690150 8.585294 8.363778 28 C 12.906621 12.178415 9.852168 8.844090 8.515867 29 C 11.981615 11.103530 8.848234 7.919878 7.528606 30 C 10.617395 9.800570 7.522737 6.552121 6.202352 31 C 14.303603 13.513950 11.208097 10.236552 9.871997 32 H 1.080547 3.136106 4.464358 4.894641 5.513938 33 H 3.149958 1.079869 2.880974 4.053445 4.430272 34 H 5.197542 5.479503 4.174301 2.767262 2.220008 35 H 7.500993 6.944263 6.341648 5.369188 3.808623 36 H 5.981099 4.910998 2.752457 2.177437 2.208695 37 H 9.265877 9.315641 7.002901 5.730057 5.880672 38 H 11.218139 11.004252 8.612780 7.405087 7.358888 39 H 13.434722 13.015306 10.614151 9.482871 9.297326 40 H 12.413081 11.377943 9.217088 8.392194 7.929535 41 H 9.946228 8.985021 6.792077 5.917250 5.504161 42 H 4.147776 2.668034 1.085340 2.173876 2.900697 43 H 3.891904 3.181915 1.092883 2.117785 3.553613 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764398 2.372496 1.346454 0.000000 20 C 2.437856 2.726215 2.348636 1.331100 0.000000 21 C 2.639932 3.738558 4.072447 3.649123 2.647985 22 C 3.121594 4.174632 4.698653 4.621209 3.882737 23 C 4.785885 5.661899 6.402824 6.682502 6.159557 24 C 4.870214 5.629390 6.069204 6.227924 5.781363 25 C 6.118866 6.704870 6.957903 7.136208 6.837806 26 C 7.170683 7.730473 8.093582 8.394615 8.130066 27 C 8.376597 8.835414 9.065517 9.361900 9.187240 28 C 8.673025 9.045952 9.053623 9.244688 9.142630 29 C 7.833395 8.193651 8.059664 8.123920 8.020948 30 C 6.530025 6.990633 6.953372 6.993786 6.790535 31 C 10.033607 10.335275 10.259531 10.452759 10.419136 32 H 5.683713 6.352581 7.050790 6.664120 5.818024 33 H 5.512067 6.108321 5.997735 4.906443 3.912780 34 H 1.081342 2.107606 3.395888 3.845490 3.427115 35 H 3.305635 2.185493 1.088432 2.159376 3.324211 36 H 3.479082 4.392223 4.390451 3.713420 2.720266 37 H 5.619683 6.445044 7.273500 7.654805 7.171866 38 H 7.207296 7.828932 8.374257 8.754153 8.438672 39 H 9.226022 9.678043 9.979002 10.341488 10.175439 40 H 8.335872 8.617490 8.306525 8.277412 8.240758 41 H 5.999237 6.448077 6.267648 6.160371 5.941914 42 H 4.300916 5.232547 5.251338 4.240194 2.941510 43 H 4.683035 5.874431 6.284339 5.528417 4.201700 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772729 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049409 9.481289 10.915272 33 H 5.014007 6.460806 8.788433 8.611779 9.788537 34 H 2.958760 3.085244 4.333429 4.716022 6.054147 35 H 4.906559 5.345620 6.812947 6.394518 7.102587 36 H 1.084779 2.124170 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870164 5.066407 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149636 6.477904 6.206920 7.349205 43 H 3.054662 4.068438 6.032760 6.077623 7.347049 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929156 13.251453 13.649176 12.782022 11.406996 33 H 11.075707 12.195957 12.177642 11.026450 9.778872 34 H 6.963864 8.241720 8.708391 8.008049 6.685928 35 H 8.175138 9.033824 8.953247 7.990037 7.009678 36 H 6.265373 7.323525 7.298477 6.198992 4.910461 37 H 2.912973 4.248715 5.290388 5.314743 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628817 9.735901 9.743110 8.636440 7.371673 43 H 8.471501 9.675036 9.898405 8.962378 7.650835 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464581 4.165145 0.000000 34 H 10.099737 5.614551 6.077563 0.000000 35 H 10.073757 8.081548 6.991967 4.187408 0.000000 36 H 8.612408 6.909140 4.890142 3.967740 5.156861 37 H 6.630016 9.733929 9.761034 5.041220 7.628327 38 H 4.579615 11.774446 11.296481 6.840806 8.508402 39 H 2.672859 14.056277 13.178010 9.011590 9.923326 40 H 2.673562 13.262165 11.200359 8.629435 8.180703 41 H 4.594748 10.787897 8.888994 6.301264 6.372972 42 H 11.045034 5.197813 2.576430 4.786305 6.235076 43 H 11.252544 4.795467 3.548621 4.771523 7.305768 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629242 2.244677 0.000000 39 H 8.327350 4.695986 2.451711 0.000000 40 H 6.507740 6.336550 4.950243 4.296533 0.000000 41 H 4.091403 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879415 10.712776 8.882918 43 H 3.189331 6.905935 8.535994 10.559273 9.376692 41 42 43 41 H 0.000000 42 H 6.533381 0.000000 43 H 6.995686 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194846 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967758535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000026 0.000023 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2024 748. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001011 0.000000143 -0.000000403 2 9 0.000000685 0.000002032 -0.000000397 3 9 0.000001395 -0.000000302 0.000000518 4 8 -0.000000523 -0.000000150 -0.000000267 5 1 -0.000000566 0.000000028 -0.000000137 6 7 0.000000790 -0.000000454 0.000000594 7 7 -0.000000270 -0.000000395 0.000000069 8 7 0.000000276 -0.000000665 0.000000391 9 7 -0.000000236 -0.000000114 -0.000000095 10 7 -0.000000621 0.000000206 0.000000806 11 6 0.000000273 -0.000000181 0.000000106 12 6 0.000000881 -0.000000600 0.000000233 13 6 0.000000276 -0.000000821 0.000000366 14 6 -0.000000102 -0.000000196 0.000000219 15 6 0.000000582 0.000000136 0.000000055 16 6 0.000000368 0.000000893 -0.000000191 17 6 0.000000533 0.000001179 -0.000000214 18 6 0.000001357 0.000001457 0.000000118 19 6 0.000001601 0.000000528 0.000000358 20 6 0.000001108 0.000000254 0.000000393 21 6 0.000000142 -0.000000205 0.000000125 22 6 -0.000000385 -0.000000080 -0.000000142 23 6 -0.000001297 0.000000069 -0.000000488 24 6 -0.000000679 -0.000000095 -0.000000248 25 6 -0.000000683 -0.000000130 -0.000000230 26 6 -0.000001261 0.000000031 -0.000000310 27 6 -0.000001100 0.000000141 -0.000000400 28 6 -0.000000501 0.000000005 -0.000000059 29 6 -0.000000076 -0.000000440 0.000000163 30 6 -0.000000056 -0.000000023 0.000000172 31 6 -0.000000215 -0.000000853 -0.000001291 32 1 -0.000000027 0.000000011 0.000000023 33 1 0.000001213 -0.000000961 0.000000766 34 1 -0.000000162 0.000000961 -0.000000367 35 1 0.000001550 0.000001578 0.000000090 36 1 0.000000389 -0.000000675 0.000000340 37 1 -0.000001621 0.000000343 -0.000000681 38 1 -0.000001595 0.000000278 -0.000000667 39 1 -0.000001467 0.000000169 -0.000000647 40 1 0.000000419 -0.000000499 0.000000261 41 1 0.000000282 -0.000000414 0.000000243 42 1 0.000000603 -0.000001032 0.000000544 43 1 -0.000000269 -0.000001160 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001006 RMS 0.000000102 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 105 DE= 3.37D-11 DEPred=-1.49D-12 R=-2.26D+01 Trust test=-2.26D+01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00027 0.00154 0.00372 0.00515 0.00677 Eigenvalues --- 0.01078 0.01525 0.01570 0.01633 0.01824 Eigenvalues --- 0.01885 0.01973 0.01984 0.02059 0.02120 Eigenvalues --- 0.02143 0.02173 0.02183 0.02201 0.02217 Eigenvalues --- 0.02234 0.02245 0.02288 0.02347 0.02450 Eigenvalues --- 0.02497 0.02542 0.02576 0.02609 0.02909 Eigenvalues --- 0.03391 0.03672 0.04436 0.05175 0.05667 Eigenvalues --- 0.05866 0.05926 0.06697 0.06752 0.07508 Eigenvalues --- 0.08303 0.08471 0.09236 0.09993 0.11997 Eigenvalues --- 0.13246 0.13974 0.15792 0.15836 0.15889 Eigenvalues --- 0.15998 0.16002 0.16012 0.16041 0.16069 Eigenvalues --- 0.16606 0.17680 0.19677 0.20434 0.21158 Eigenvalues --- 0.22059 0.22499 0.22806 0.23016 0.23893 Eigenvalues --- 0.24099 0.24322 0.24494 0.24917 0.25010 Eigenvalues --- 0.25729 0.25879 0.26295 0.27425 0.28773 Eigenvalues --- 0.29416 0.30060 0.31095 0.32102 0.32461 Eigenvalues --- 0.33270 0.34176 0.34416 0.34961 0.35068 Eigenvalues --- 0.35219 0.35354 0.35381 0.35466 0.35487 Eigenvalues --- 0.35512 0.35644 0.35711 0.35863 0.36006 Eigenvalues --- 0.36131 0.36417 0.36768 0.40849 0.42164 Eigenvalues --- 0.42757 0.43217 0.44670 0.46172 0.46681 Eigenvalues --- 0.46949 0.48197 0.48438 0.49480 0.50304 Eigenvalues --- 0.51525 0.51633 0.52435 0.53060 0.53600 Eigenvalues --- 0.55088 0.56322 0.56629 0.59266 0.60751 Eigenvalues --- 0.65018 0.67802 1.20795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.56633458D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19561 0.80439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29577 0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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-0.00000 -0.00000 0.00155 D91 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 0.00000 -0.00000 0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.272129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709339 5.285933 7.306052 2 9 0 -1.132027 7.888754 3.767533 3 9 0 3.824106 9.716025 3.925522 4 8 0 3.137205 5.681916 4.877144 5 1 0 3.382469 5.430042 3.960827 6 7 0 5.340666 7.387225 0.975000 7 7 0 4.515197 5.989818 2.530324 8 7 0 5.004576 7.109612 3.115727 9 7 0 2.011230 7.549457 8.469797 10 7 0 -0.426742 9.364341 15.448261 11 6 0 4.736982 6.207089 1.248170 12 6 0 5.486780 7.928396 2.170746 13 6 0 4.929780 7.268104 4.558641 14 6 0 3.523755 6.994313 5.055541 15 6 0 2.376767 8.047385 4.913037 16 6 0 1.038654 7.524814 4.553914 17 6 0 0.082876 8.355053 4.103162 18 6 0 0.275921 9.786747 4.206043 19 6 0 1.551909 10.216169 4.186388 20 6 0 2.586351 9.399770 4.374138 21 6 0 3.027483 7.622826 6.287173 22 6 0 2.277762 6.933947 7.357448 23 6 0 1.070697 5.488962 8.885069 24 6 0 1.324048 6.746131 9.352989 25 6 0 0.940341 7.292941 10.667590 26 6 0 0.255312 6.518276 11.610236 27 6 0 -0.098470 7.045811 12.839120 28 6 0 0.231081 8.369219 13.147873 29 6 0 0.915480 9.152980 12.215255 30 6 0 1.264247 8.615022 10.988347 31 6 0 -0.133011 8.920121 14.420706 32 1 0 4.453382 5.489561 0.491661 33 1 0 5.923081 8.890416 2.394974 34 1 0 0.834127 6.469428 4.670654 35 1 0 -0.580772 10.405293 4.467123 36 1 0 3.631559 8.428661 6.690246 37 1 0 0.555344 4.676028 9.373830 38 1 0 -0.007031 5.490389 11.388556 39 1 0 -0.628948 6.437806 13.562609 40 1 0 1.170661 10.178753 12.454945 41 1 0 1.794220 9.215678 10.260160 42 1 0 5.267053 8.269172 4.807787 43 1 0 5.591561 6.537615 5.030684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231554 0.000000 3 F 5.960364 5.284613 0.000000 4 O 2.845207 4.932313 4.201364 0.000000 5 H 3.743082 5.144249 4.308821 0.981444 0.000000 6 N 7.595011 7.067215 4.053251 4.794794 4.071887 7 N 5.583536 6.085046 4.038416 2.738837 1.908602 8 N 5.634112 6.220113 2.973662 2.937342 2.483219 9 N 2.563002 5.666257 5.350791 4.202700 5.167497 10 N 9.353705 11.794667 12.286858 11.747786 12.725955 11 C 6.834697 6.604578 4.507126 4.000568 3.130018 12 C 6.900945 6.808811 3.006550 4.229866 3.724821 13 C 4.674239 6.144637 2.759651 2.414697 2.475889 14 C 3.357897 4.912769 2.962240 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484955 2.961186 16 C 3.610633 2.337243 3.599308 2.811524 3.198951 17 C 4.724762 1.343901 3.985047 4.132026 4.411718 18 C 5.649962 2.403535 3.559960 5.048462 5.356458 19 C 5.836464 3.577123 2.341169 4.852810 5.129214 20 C 5.127272 4.059245 1.353999 3.791951 4.069812 21 C 2.869963 4.870403 3.254763 2.401532 3.216551 22 C 1.744046 5.042401 4.680732 2.908287 3.875453 23 C 1.715336 6.066314 7.074350 4.513441 5.440214 24 C 2.543733 6.207673 6.672927 4.945026 5.919848 25 C 3.989909 7.229141 7.722882 6.399287 7.376656 26 C 4.707320 8.081517 9.056308 7.371522 8.335276 27 C 6.081133 9.169105 10.097963 8.701889 9.672214 28 C 6.768956 9.491032 9.988768 9.169085 10.147504 29 C 6.299566 8.783766 8.803226 8.416188 9.385195 30 C 4.983998 7.642627 7.592666 7.032631 8.001063 31 C 8.198773 10.749505 11.244604 10.595276 11.573605 32 H 7.348957 6.905379 5.481824 4.582770 3.631186 33 H 7.407200 7.256844 2.725785 4.921051 4.569550 34 H 3.018606 2.587639 4.476113 2.442741 2.842221 35 H 6.285855 2.669508 4.491255 6.025094 6.380966 36 H 3.735089 5.614757 3.055826 3.328113 4.062449 37 H 2.445280 6.678278 8.109897 5.281856 6.153193 38 H 4.433347 8.068318 9.393109 7.233353 8.164773 39 H 6.777824 9.914729 11.110799 9.496978 10.454725 40 H 7.123269 9.274567 8.944604 9.028395 9.979599 41 H 4.916996 7.244159 6.670713 6.577838 7.518987 42 H 5.272416 6.494234 2.225730 3.351859 3.511361 43 H 4.670723 6.973361 3.800996 2.603778 2.692843 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202649 6.631716 6.149768 0.000000 10 N 15.705007 14.236687 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436154 12 C 1.320615 2.198035 1.340119 7.204241 14.605618 13 C 3.609086 2.433098 1.453518 4.888173 12.315451 14 C 4.484011 2.892868 2.443154 3.775323 11.368029 15 C 4.972790 3.805757 3.318903 3.609999 10.981119 16 C 5.597755 4.305517 4.239022 4.034929 11.145315 17 C 6.194065 5.264373 5.171971 4.840974 11.401299 18 C 6.469079 5.932636 5.542204 5.118238 11.272073 19 C 5.715821 5.420855 4.766332 5.066549 11.466056 20 C 4.815675 4.329881 3.560370 4.530877 11.476767 21 C 5.798750 4.358202 3.772314 2.408734 9.944349 22 C 7.093834 5.403574 5.045648 1.298928 8.870311 23 C 9.187232 7.245566 7.168488 2.302757 7.767648 24 C 9.313159 7.569954 7.251334 1.377527 6.860949 25 C 10.645095 8.982918 8.578009 2.458230 5.386504 26 C 11.820497 10.043440 9.749968 3.742852 4.826563 27 C 13.055961 11.343382 10.981326 4.878061 3.505847 28 C 13.238241 11.693911 11.181092 5.072016 2.591289 29 C 12.208337 10.805621 10.183195 4.219053 3.506930 30 C 10.880800 9.433903 8.845025 2.834874 4.828224 31 C 14.597874 13.098615 12.548916 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594064 16.202759 33 H 2.148282 3.227061 2.129413 7.348757 14.523538 34 H 5.899924 4.285011 4.496696 4.121350 11.230633 35 H 7.507801 7.015448 6.624492 5.558387 11.031441 36 H 6.055549 4.902420 4.049969 2.562278 9.697841 37 H 10.039435 8.014989 8.054927 3.345665 7.735856 38 H 11.859090 9.958326 9.807028 4.102718 5.627154 39 H 13.963724 12.180896 11.888030 5.843205 3.487287 40 H 12.528795 11.279681 10.551754 4.847799 3.489255 41 H 10.106172 8.806830 8.110784 2.455358 5.645455 42 H 3.933638 3.308713 2.067980 4.952645 12.117688 43 H 4.151309 2.776768 2.082977 5.066566 12.358651 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481687 2.539346 0.000000 14 C 4.072801 3.612204 1.516172 0.000000 15 C 4.731654 4.148072 2.692721 1.563601 0.000000 16 C 5.132442 5.062429 3.899587 2.590133 1.480742 17 C 5.867318 5.754863 4.988126 3.820770 2.452039 18 C 6.439256 5.894825 5.303423 4.366665 2.817584 19 C 5.903433 4.977944 4.498852 3.876075 2.431467 20 C 4.958840 3.928406 3.173279 2.670067 1.470810 21 C 5.506201 4.804840 2.594684 1.469092 1.578585 22 C 6.625659 6.179693 3.870165 2.618190 2.687878 23 C 8.501740 8.398498 6.064309 4.790497 4.901876 24 C 8.810606 8.385148 6.021589 4.834084 4.744961 25 C 10.213668 9.657653 7.296266 6.185330 5.978912 26 C 11.294008 10.883964 8.493402 7.339848 7.189661 27 C 12.587103 12.074277 9.690151 8.585294 8.363776 28 C 12.906622 12.178425 9.852164 8.844090 8.515873 29 C 11.981615 11.103538 8.848225 7.919877 7.528618 30 C 10.617395 9.800578 7.522728 6.552119 6.202363 31 C 14.303604 13.513959 11.208092 10.236552 9.872003 32 H 1.080547 3.136106 4.464359 4.894639 5.513924 33 H 3.149957 1.079869 2.880972 4.053466 4.430314 34 H 5.197546 5.479536 4.174303 2.767263 2.220008 35 H 7.501004 6.944318 6.341649 5.369186 3.808623 36 H 5.981098 4.911007 2.752455 2.177438 2.208697 37 H 9.265883 9.315653 7.002899 5.730056 5.880672 38 H 11.218144 11.004266 8.612788 7.405088 7.358877 39 H 13.434725 13.015319 10.614155 9.482872 9.297321 40 H 12.413080 11.377950 9.217075 8.392192 7.929552 41 H 9.946226 8.985027 6.792061 5.917247 5.504180 42 H 4.147775 2.668032 1.085340 2.173875 2.900693 43 H 3.891910 3.181902 1.092883 2.117785 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764398 2.372496 1.346453 0.000000 20 C 2.437856 2.726215 2.348637 1.331100 0.000000 21 C 2.639930 3.738551 4.072438 3.649115 2.647986 22 C 3.121588 4.174618 4.698637 4.621197 3.882737 23 C 4.785878 5.661881 6.402805 6.682489 6.159555 24 C 4.870207 5.629371 6.069182 6.227909 5.781364 25 C 6.118861 6.704851 6.957881 7.136193 6.837807 26 C 7.170665 7.730436 8.093541 8.394588 8.130059 27 C 8.376583 8.835381 9.065479 9.361875 9.187236 28 C 8.673024 9.045936 9.053603 9.244676 9.142635 29 C 7.833405 8.193654 8.059663 8.123923 8.020962 30 C 6.530037 6.990636 6.953372 6.993788 6.790549 31 C 10.033607 10.335261 10.259513 10.452749 10.419142 32 H 5.683707 6.352583 7.050789 6.664111 5.818004 33 H 5.512124 6.108397 5.997816 4.906519 3.912838 34 H 1.081342 2.107606 3.395889 3.845490 3.427114 35 H 3.305636 2.185493 1.088432 2.159377 3.324212 36 H 3.479081 4.392216 4.390440 3.713412 2.720269 37 H 5.619677 6.445028 7.273483 7.654793 7.171865 38 H 7.207266 7.828879 8.374202 8.754115 8.438658 39 H 9.226000 9.677999 9.978954 10.341455 10.175430 40 H 8.335893 8.617507 8.306540 8.277426 8.240778 41 H 5.999262 6.448100 6.267670 6.160390 5.941937 42 H 4.300916 5.232549 5.251337 4.240192 2.941508 43 H 4.683037 5.874435 6.284340 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424585 0.000000 24 C 3.615178 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419864 28 C 7.446219 6.306976 5.212709 4.269677 2.795216 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623069 5.703596 4.229147 32 H 6.338136 7.345652 9.049412 9.481289 10.915272 33 H 5.014029 6.460825 8.788450 8.611796 9.788554 34 H 2.958762 3.085243 4.333425 4.716021 6.054147 35 H 4.906547 5.345600 6.812922 6.394489 7.102556 36 H 1.084779 2.124169 4.474047 3.904577 4.934752 37 H 4.931789 3.482918 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066407 4.650824 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760801 4.149633 6.477901 6.206916 7.349201 43 H 3.054660 4.068436 6.032758 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782720 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929156 13.251453 13.649175 12.782020 11.406994 33 H 11.075726 12.195976 12.177658 11.026465 9.778887 34 H 6.963851 8.241711 8.708394 8.008063 6.685943 35 H 8.175085 9.033774 8.953219 7.990032 7.009674 36 H 6.265375 7.323527 7.298475 6.198988 4.910455 37 H 2.912973 4.248714 5.290388 5.314743 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401880 3.866689 40 H 3.866586 3.402001 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628818 9.735900 9.743104 8.636428 7.371661 43 H 8.471507 9.675039 9.898398 8.962362 7.650818 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464597 4.165145 0.000000 34 H 10.099742 5.614546 6.077611 0.000000 35 H 10.073731 8.081548 6.992049 4.187409 0.000000 36 H 8.612406 6.909136 4.890159 3.967741 5.156847 37 H 6.630016 9.733934 9.761050 5.041217 7.628303 38 H 4.579615 11.774448 11.296501 6.840781 8.508331 39 H 2.672858 14.056278 13.178029 9.011574 9.923263 40 H 2.673562 13.262162 11.200372 8.629457 8.180717 41 H 4.594749 10.787895 8.889007 6.301289 6.372993 42 H 11.045028 5.197812 2.576429 4.786305 6.235072 43 H 11.252537 4.795477 3.548598 4.771525 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327353 4.695986 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296533 0.000000 41 H 4.091393 4.788404 4.289005 4.949190 2.476574 42 H 2.498786 7.480617 8.879421 10.712779 8.882902 43 H 3.189328 6.905933 8.536009 10.559282 9.376668 41 42 43 41 H 0.000000 42 H 6.533362 0.000000 43 H 6.995659 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967821532 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000029 -0.000027 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2298 1463. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001010 0.000000128 -0.000000229 2 9 0.000000532 0.000001917 -0.000000484 3 9 0.000001211 -0.000000506 0.000000814 4 8 -0.000000610 -0.000000432 -0.000000789 5 1 -0.000000637 0.000000153 0.000000180 6 7 0.000000672 -0.000000276 0.000000261 7 7 -0.000000044 -0.000000316 0.000000200 8 7 0.000000349 -0.000000589 0.000000004 9 7 -0.000000125 -0.000000111 -0.000000121 10 7 -0.000000833 0.000000431 0.000001387 11 6 0.000000111 -0.000000651 0.000000268 12 6 0.000000755 -0.000000511 0.000000921 13 6 0.000000248 -0.000000884 0.000000100 14 6 0.000000479 0.000000137 0.000000079 15 6 0.000000268 0.000000018 0.000000420 16 6 0.000000458 0.000001007 -0.000000119 17 6 0.000000679 0.000001213 -0.000000277 18 6 0.000001216 0.000001498 0.000000266 19 6 0.000001793 0.000000202 0.000000206 20 6 0.000001459 0.000000634 0.000000073 21 6 -0.000000126 -0.000000192 0.000000069 22 6 -0.000000329 -0.000000000 -0.000000185 23 6 -0.000001403 0.000000107 -0.000000471 24 6 -0.000000708 -0.000000230 -0.000000191 25 6 -0.000000647 -0.000000100 -0.000000219 26 6 -0.000001226 -0.000000051 -0.000000370 27 6 -0.000001093 -0.000000003 -0.000000322 28 6 -0.000000494 -0.000000152 -0.000000238 29 6 -0.000000049 -0.000000207 0.000000081 30 6 -0.000000087 -0.000000093 0.000000134 31 6 -0.000000029 -0.000000938 -0.000001696 32 1 -0.000000009 0.000000032 -0.000000000 33 1 0.000001207 -0.000000941 0.000000752 34 1 -0.000000188 0.000000955 -0.000000356 35 1 0.000001562 0.000001647 0.000000120 36 1 0.000000404 -0.000000660 0.000000268 37 1 -0.000001626 0.000000338 -0.000000720 38 1 -0.000001553 0.000000288 -0.000000598 39 1 -0.000001407 0.000000124 -0.000000636 40 1 0.000000359 -0.000000466 0.000000219 41 1 0.000000200 -0.000000354 0.000000265 42 1 0.000000618 -0.000001026 0.000000577 43 1 -0.000000345 -0.000001134 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001662 RMS 0.000000159 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities 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 20 21 22 23 24 106 DE= 1.23D-11 DEPred=-3.27D-11 R=-3.75D-01 Trust test=-3.75D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00040 0.00182 0.00225 0.00417 0.00627 Eigenvalues --- 0.01204 0.01502 0.01558 0.01588 0.01812 Eigenvalues --- 0.01861 0.01961 0.02002 0.02023 0.02119 Eigenvalues --- 0.02140 0.02169 0.02184 0.02191 0.02214 Eigenvalues --- 0.02234 0.02242 0.02262 0.02330 0.02456 Eigenvalues --- 0.02499 0.02542 0.02597 0.02621 0.02882 Eigenvalues --- 0.03247 0.03445 0.04365 0.05096 0.05661 Eigenvalues --- 0.05861 0.05870 0.06632 0.06699 0.07464 Eigenvalues --- 0.08125 0.08481 0.09163 0.09926 0.12117 Eigenvalues --- 0.12832 0.13321 0.15713 0.15825 0.15889 Eigenvalues --- 0.16001 0.16009 0.16010 0.16033 0.16089 Eigenvalues --- 0.16567 0.17680 0.19482 0.20177 0.21160 Eigenvalues --- 0.21977 0.22213 0.22758 0.22991 0.23950 Eigenvalues --- 0.24092 0.24265 0.24436 0.24768 0.25006 Eigenvalues --- 0.25634 0.25898 0.26266 0.26551 0.28594 Eigenvalues --- 0.29909 0.29959 0.30785 0.31992 0.32377 Eigenvalues --- 0.33305 0.34167 0.34507 0.34679 0.34985 Eigenvalues --- 0.35177 0.35286 0.35360 0.35389 0.35473 Eigenvalues --- 0.35484 0.35575 0.35658 0.35853 0.36011 Eigenvalues --- 0.36087 0.36412 0.36641 0.40589 0.41770 Eigenvalues --- 0.42684 0.42785 0.44924 0.46026 0.46211 Eigenvalues --- 0.46594 0.47272 0.48463 0.48816 0.49471 Eigenvalues --- 0.51571 0.51823 0.52415 0.52716 0.53339 Eigenvalues --- 0.54692 0.56234 0.56567 0.59232 0.60671 Eigenvalues --- 0.64990 0.67717 1.33777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.70908387D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81253 0.18747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55868 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 -0.00000 0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00001 -0.00001 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 -0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 -0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90624 -0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 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0.00000 -0.00000 0.00000 0.00155 D91 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-3.029589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709317 5.285950 7.306044 2 9 0 -1.132023 7.888759 3.767490 3 9 0 3.824105 9.716027 3.925509 4 8 0 3.137198 5.681930 4.877140 5 1 0 3.382479 5.430054 3.960830 6 7 0 5.340662 7.387198 0.975007 7 7 0 4.515228 5.989791 2.530351 8 7 0 5.004583 7.109604 3.115737 9 7 0 2.011222 7.549466 8.469798 10 7 0 -0.426715 9.364310 15.448286 11 6 0 4.737007 6.207051 1.248194 12 6 0 5.486766 7.928388 2.170747 13 6 0 4.929776 7.268118 4.558649 14 6 0 3.523750 6.994328 5.055541 15 6 0 2.376760 8.047396 4.913033 16 6 0 1.038651 7.524825 4.553895 17 6 0 0.082875 8.355061 4.103134 18 6 0 0.275917 9.786756 4.206017 19 6 0 1.551907 10.216171 4.186366 20 6 0 2.586350 9.399778 4.374125 21 6 0 3.027467 7.622842 6.287170 22 6 0 2.277747 6.933960 7.357444 23 6 0 1.070676 5.488974 8.885062 24 6 0 1.324039 6.746138 9.352988 25 6 0 0.940340 7.292942 10.667594 26 6 0 0.255318 6.518271 11.610241 27 6 0 -0.098456 7.045798 12.839129 28 6 0 0.231095 8.369205 13.147887 29 6 0 0.915487 9.152973 12.215269 30 6 0 1.264247 8.615022 10.988356 31 6 0 -0.132988 8.920101 14.420725 32 1 0 4.453424 5.489505 0.491694 33 1 0 5.923047 8.890420 2.394960 34 1 0 0.834124 6.469437 4.670630 35 1 0 -0.580773 10.405305 4.467099 36 1 0 3.631541 8.428678 6.690243 37 1 0 0.555320 4.676039 9.373818 38 1 0 -0.007025 5.490384 11.388557 39 1 0 -0.628927 6.437788 13.562619 40 1 0 1.170667 10.178745 12.454961 41 1 0 1.794213 9.215683 10.260169 42 1 0 5.267044 8.269190 4.807783 43 1 0 5.591556 6.537638 5.030708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231557 0.000000 3 F 5.960363 5.284609 0.000000 4 O 2.845209 4.932308 4.201354 0.000000 5 H 3.743086 5.144253 4.308810 0.981443 0.000000 6 N 7.594994 7.067191 4.053252 4.794772 4.071858 7 N 5.583527 6.085067 4.038434 2.738826 1.908585 8 N 5.634107 6.220113 2.973668 2.937332 2.483201 9 N 2.563001 5.666287 5.350803 4.202701 5.167499 10 N 9.353703 11.794732 12.286886 11.747788 12.725957 11 C 6.834682 6.604582 4.507141 4.000549 3.129994 12 C 6.900933 6.808783 3.006540 4.229847 3.724794 13 C 4.674240 6.144635 2.759643 2.414697 2.475882 14 C 3.357899 4.912769 2.962234 1.379723 1.914498 15 C 3.714508 3.694455 2.419574 2.484951 2.961189 16 C 3.610634 2.337243 3.599305 2.811521 3.198956 17 C 4.724763 1.343903 3.985044 4.132021 4.411723 18 C 5.649961 2.403538 3.559962 5.048458 5.356463 19 C 5.836458 3.577120 2.341170 4.852798 5.129207 20 C 5.127272 4.059247 1.353997 3.791946 4.069809 21 C 2.869963 4.870406 3.254765 2.401533 3.216552 22 C 1.744045 5.042414 4.680736 2.908288 3.875455 23 C 1.715336 6.066332 7.074355 4.513444 5.440217 24 C 2.543732 6.207706 6.672938 4.945028 5.919850 25 C 3.989908 7.229185 7.722898 6.399289 7.376658 26 C 4.707318 8.081565 9.056323 7.371522 8.335277 27 C 6.081130 9.169160 10.097982 8.701888 9.672215 28 C 6.768954 9.491089 9.988789 9.169086 10.147505 29 C 6.299565 8.783820 8.803250 8.416191 9.385198 30 C 4.983998 7.642675 7.592687 7.032633 8.001066 31 C 8.198770 10.749565 11.244627 10.595276 11.573605 32 H 7.348940 6.905394 5.481844 4.582752 3.631165 33 H 7.407190 7.256802 2.725759 4.921034 4.569525 34 H 3.018611 2.587638 4.476107 2.442737 2.842225 35 H 6.285850 2.669520 4.491255 6.025090 6.380971 36 H 3.735090 5.614761 3.055831 3.328113 4.062447 37 H 2.445279 6.678294 8.109901 5.281858 6.153195 38 H 4.433344 8.068363 9.393120 7.233352 8.164773 39 H 6.777821 9.914786 11.110816 9.496976 10.454725 40 H 7.123268 9.274621 8.944630 9.028397 9.979602 41 H 4.916998 7.244203 6.670736 6.577843 7.518993 42 H 5.272423 6.494229 2.225717 3.351860 3.511354 43 H 4.670724 6.973361 3.800987 2.603785 2.692843 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184659 1.355037 0.000000 9 N 8.202646 6.631716 6.149769 0.000000 10 N 15.705013 14.236686 13.662886 7.611603 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436157 12 C 1.320616 2.198035 1.340118 7.204237 14.605622 13 C 3.609086 2.433097 1.453519 4.888169 12.315446 14 C 4.484002 2.892872 2.443152 3.775324 11.368031 15 C 4.972789 3.805779 3.318913 3.610004 10.981134 16 C 5.597740 4.305537 4.239025 4.034947 11.145347 17 C 6.194051 5.264399 5.171975 4.840997 11.401348 18 C 6.469077 5.932669 5.542215 5.118259 11.272123 19 C 5.715819 5.420880 4.766338 5.066564 11.466100 20 C 4.815675 4.329906 3.560378 4.530890 11.476797 21 C 5.798748 4.358208 3.772318 2.408735 9.944352 22 C 7.093827 5.403573 5.045648 1.298928 8.870312 23 C 9.187220 7.245558 7.168484 2.302758 7.767646 24 C 9.313152 7.569949 7.251332 1.377527 6.860949 25 C 10.645091 8.982914 8.578008 2.458231 5.386504 26 C 11.820489 10.043432 9.749963 3.742852 4.826562 27 C 13.055955 11.343374 10.981322 4.878061 3.505845 28 C 13.238242 11.693908 11.181092 5.072016 2.591290 29 C 12.208343 10.805623 10.183199 4.219055 3.506932 30 C 10.880804 9.433905 8.845028 2.834875 4.828225 31 C 14.597876 13.098611 12.548916 6.472234 1.157359 32 H 2.149888 2.100054 3.132746 8.594063 16.202762 33 H 2.148282 3.227062 2.129413 7.348754 14.523545 34 H 5.899898 4.285018 4.496691 4.121371 11.230667 35 H 7.507801 7.015481 6.624502 5.558404 11.031495 36 H 6.055552 4.902426 4.049975 2.562277 9.697843 37 H 10.039418 8.014977 8.054921 3.345666 7.735854 38 H 11.859077 9.958313 9.807020 4.102718 5.627152 39 H 13.963716 12.180886 11.888024 5.843205 3.487286 40 H 12.528805 11.279686 10.551760 4.847801 3.489259 41 H 10.106182 8.806838 8.110792 2.455362 5.645456 42 H 3.933638 3.308713 2.067981 4.952649 12.117693 43 H 4.151314 2.776761 2.082977 5.066550 12.358625 11 12 13 14 15 11 C 0.000000 12 C 2.091948 0.000000 13 C 3.481686 2.539345 0.000000 14 C 4.072799 3.612193 1.516170 0.000000 15 C 4.731668 4.148064 2.692722 1.563600 0.000000 16 C 5.132449 5.062410 3.899587 2.590134 1.480743 17 C 5.867331 5.754842 4.988124 3.820771 2.452040 18 C 6.439281 5.894812 5.303423 4.366665 2.817585 19 C 5.903453 4.977930 4.498845 3.876067 2.431462 20 C 4.958859 3.928394 3.173274 2.670063 1.470812 21 C 5.506203 4.804836 2.594685 1.469093 1.578581 22 C 6.625654 6.179686 3.870164 2.618191 2.687878 23 C 8.501727 8.398489 6.064309 4.790500 4.901876 24 C 8.810599 8.385142 6.021585 4.834085 4.744966 25 C 10.213664 9.657650 7.296261 6.185331 5.978919 26 C 11.293999 10.883958 8.493396 7.339848 7.189669 27 C 12.587096 12.074273 9.690144 8.585294 8.363785 28 C 12.906621 12.178424 9.852157 8.844090 8.515883 29 C 11.981619 11.103541 8.848221 7.919879 7.528630 30 C 10.617399 9.800580 7.522725 6.552122 6.202374 31 C 14.303603 13.513959 11.208085 10.236552 9.872014 32 H 1.080547 3.136106 4.464358 4.894638 5.513944 33 H 3.149958 1.079869 2.880972 4.053453 4.430297 34 H 5.197538 5.479510 4.174301 2.767264 2.220009 35 H 7.501031 6.944305 6.341646 5.369184 3.808621 36 H 5.981103 4.911008 2.752455 2.177437 2.208694 37 H 9.265866 9.315641 7.002898 5.730057 5.880671 38 H 11.218129 11.004256 8.612781 7.405087 7.358883 39 H 13.434715 13.015312 10.614146 9.482871 9.297330 40 H 12.413089 11.377956 9.217071 8.392195 7.929565 41 H 9.946236 8.985034 6.792061 5.917252 5.504192 42 H 4.147775 2.668030 1.085340 2.173875 2.900692 43 H 3.891909 3.181909 1.092883 2.117784 3.553608 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448310 0.000000 19 C 2.764390 2.372490 1.346452 0.000000 20 C 2.437856 2.726217 2.348641 1.331098 0.000000 21 C 2.639932 3.738553 4.072438 3.649111 2.647986 22 C 3.121597 4.174628 4.698644 4.621199 3.882742 23 C 4.785887 5.661893 6.402814 6.682493 6.159562 24 C 4.870225 5.629395 6.069203 6.227924 5.781377 25 C 6.118884 6.704884 6.957912 7.136217 6.837826 26 C 7.170689 7.730471 8.093574 8.394613 8.130078 27 C 8.376609 8.835421 9.065519 9.361905 9.187258 28 C 8.673052 9.045978 9.053646 9.244711 9.142659 29 C 7.833433 8.193694 8.059705 8.123958 8.020987 30 C 6.530062 6.990672 6.953408 6.993819 6.790571 31 C 10.033636 10.335306 10.259559 10.452788 10.419168 32 H 5.683720 6.352606 7.050825 6.664140 5.818030 33 H 5.512094 6.108361 5.997785 4.906487 3.912810 34 H 1.081342 2.107606 3.395889 3.845482 3.427114 35 H 3.305636 2.185497 1.088431 2.159376 3.324214 36 H 3.479083 4.392218 4.390441 3.713410 2.720269 37 H 5.619683 6.445038 7.273490 7.654796 7.171870 38 H 7.207287 7.828911 8.374231 8.754135 8.438674 39 H 9.226027 9.678040 9.978994 10.341486 10.175452 40 H 8.335921 8.617548 8.306582 8.277464 8.240805 41 H 5.999287 6.448134 6.267703 6.160420 5.941960 42 H 4.300913 5.232543 5.251332 4.240182 2.941498 43 H 4.683037 5.874435 6.284338 5.528407 4.201692 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889918 2.424587 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588122 2.539430 1.474587 0.000000 26 C 6.102456 4.727505 3.025039 2.507843 1.399269 27 C 7.282345 5.975594 4.407405 3.777098 2.419864 28 C 7.446220 6.306976 5.212706 4.269676 2.795215 29 C 6.476428 5.511645 4.953710 3.761970 2.419841 30 C 5.118058 4.127551 3.772730 2.484096 1.398463 31 C 8.821909 7.723104 6.623066 5.703595 4.229145 32 H 6.338140 7.345648 9.049398 9.481282 10.915268 33 H 5.014023 6.460819 8.788444 8.611793 9.788553 34 H 2.958766 3.085255 4.333440 4.716043 6.054174 35 H 4.906542 5.345602 6.812928 6.394507 7.102586 36 H 1.084779 2.124169 4.474049 3.904576 4.934752 37 H 4.931790 3.482919 1.079508 2.208319 2.944533 38 H 6.307113 4.853244 2.725607 2.737187 2.160209 39 H 8.228349 6.870163 5.066403 4.650822 3.402214 40 H 6.929791 6.143203 5.894755 4.629099 3.402293 41 H 4.454524 3.723692 4.037671 2.672582 2.142902 42 H 2.760807 4.149639 6.477909 6.206921 7.349205 43 H 3.054655 4.068428 6.032752 6.077605 7.347026 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406533 1.384319 0.000000 31 C 3.717309 2.452682 1.433931 2.453073 3.718399 32 H 11.929146 13.251445 13.649174 12.782026 11.406999 33 H 11.075723 12.195974 12.177661 11.026470 9.778891 34 H 6.963879 8.241740 8.708424 8.008093 6.685971 35 H 8.175118 9.033815 8.953263 7.990073 7.009708 36 H 6.265374 7.323526 7.298475 6.198988 4.910456 37 H 2.912972 4.248713 5.290387 5.314743 4.315657 38 H 1.083752 2.128810 3.382241 3.866398 3.397007 39 H 2.144795 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386285 3.865441 3.390985 2.144413 1.082550 42 H 8.628821 9.735903 9.743106 8.636432 7.371667 43 H 8.471486 9.675015 9.898373 8.962339 7.650798 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464600 4.165145 0.000000 34 H 10.099773 5.614543 6.077578 0.000000 35 H 10.073779 8.081588 6.992018 4.187411 0.000000 36 H 8.612405 6.909142 4.890160 3.967745 5.156842 37 H 6.630015 9.733913 9.761042 5.041229 7.628308 38 H 4.579614 11.774431 11.296494 6.840806 8.508362 39 H 2.672859 14.056266 13.178026 9.011603 9.923306 40 H 2.673561 13.262173 11.200380 8.629487 8.180759 41 H 4.594747 10.787906 8.889014 6.301317 6.373023 42 H 11.045030 5.197812 2.576428 4.786303 6.235064 43 H 11.252509 4.795474 3.548610 4.771527 7.305761 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629245 2.244675 0.000000 39 H 8.327351 4.695983 2.451710 0.000000 40 H 6.507735 6.336550 4.950243 4.296534 0.000000 41 H 4.091396 4.788407 4.289006 4.949190 2.476572 42 H 2.498792 7.480625 8.879423 10.712780 8.882907 43 H 3.189318 6.905927 8.535989 10.559257 9.376645 41 42 43 41 H 0.000000 42 H 6.533370 0.000000 43 H 6.995642 1.775746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194838 0.0637209 0.0615851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8961280374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000029 0.000017 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1923 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2025 713. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001358 -0.000000068 -0.000000724 2 9 0.000001441 0.000002395 -0.000000135 3 9 0.000002333 0.000000413 0.000000114 4 8 -0.000000338 0.000000112 0.000000845 5 1 -0.000000416 -0.000000561 -0.000000761 6 7 0.000000948 -0.000000316 0.000001118 7 7 0.000000251 -0.000000305 -0.000000510 8 7 -0.000000007 -0.000000030 0.000001490 9 7 -0.000000271 -0.000000282 -0.000000099 10 7 0.000000049 -0.000000561 -0.000001441 11 6 0.000000005 -0.000000055 -0.000000033 12 6 0.000001067 -0.000001253 -0.000000938 13 6 0.000000784 -0.000001048 0.000000292 14 6 -0.000001412 -0.000000537 0.000000328 15 6 0.000000851 0.000000609 -0.000000820 16 6 0.000000537 0.000000991 0.000000039 17 6 -0.000000556 0.000000906 -0.000000447 18 6 0.000001768 0.000001014 0.000000068 19 6 0.000001854 0.000001518 0.000000108 20 6 -0.000000750 -0.000000590 0.000001243 21 6 0.000000615 -0.000000509 0.000000103 22 6 -0.000000293 0.000000012 0.000000320 23 6 -0.000000666 0.000000084 -0.000000751 24 6 -0.000001003 0.000000212 -0.000000158 25 6 -0.000000695 -0.000000159 -0.000000326 26 6 -0.000000946 0.000000234 -0.000000602 27 6 -0.000001120 0.000000057 -0.000000343 28 6 -0.000000488 0.000000194 0.000000001 29 6 -0.000000008 -0.000000470 -0.000000118 30 6 -0.000000145 -0.000000287 -0.000000005 31 6 -0.000001114 -0.000000102 0.000001460 32 1 -0.000000070 0.000000012 -0.000000031 33 1 0.000001074 -0.000000895 0.000000881 34 1 -0.000000207 0.000000943 -0.000000287 35 1 0.000001522 0.000001474 0.000000059 36 1 0.000000376 -0.000000557 0.000000515 37 1 -0.000001659 0.000000390 -0.000000574 38 1 -0.000001550 0.000000202 -0.000000675 39 1 -0.000001474 0.000000222 -0.000000503 40 1 0.000000339 -0.000000437 0.000000364 41 1 0.000000290 -0.000000462 0.000000096 42 1 0.000000566 -0.000001130 0.000000548 43 1 -0.000000121 -0.000001380 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001453 RMS 0.000000245 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 106 107 DE= -8.19D-12 DEPred=-3.03D-11 R= 2.70D-01 Trust test= 2.70D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00058 0.00122 0.00252 0.00381 0.00944 Eigenvalues --- 0.01226 0.01490 0.01535 0.01595 0.01817 Eigenvalues --- 0.01873 0.01956 0.02002 0.02079 0.02119 Eigenvalues --- 0.02144 0.02172 0.02184 0.02198 0.02215 Eigenvalues --- 0.02233 0.02243 0.02261 0.02325 0.02434 Eigenvalues --- 0.02486 0.02542 0.02597 0.02641 0.02704 Eigenvalues --- 0.03309 0.03879 0.04758 0.05239 0.05656 Eigenvalues --- 0.05863 0.05900 0.06685 0.06719 0.07510 Eigenvalues --- 0.08022 0.08196 0.09196 0.10369 0.11804 Eigenvalues --- 0.12915 0.14372 0.15606 0.15832 0.15879 Eigenvalues --- 0.15984 0.16002 0.16011 0.16033 0.16084 Eigenvalues --- 0.16694 0.17556 0.19610 0.20615 0.20857 Eigenvalues --- 0.21472 0.22260 0.22591 0.22956 0.23375 Eigenvalues --- 0.24047 0.24188 0.24327 0.24776 0.25015 Eigenvalues --- 0.25321 0.25713 0.25977 0.26774 0.28724 Eigenvalues --- 0.28896 0.29959 0.30146 0.32012 0.32520 Eigenvalues --- 0.33339 0.34272 0.34501 0.34851 0.34952 Eigenvalues --- 0.35226 0.35297 0.35380 0.35407 0.35473 Eigenvalues --- 0.35484 0.35615 0.35764 0.35842 0.36001 Eigenvalues --- 0.36125 0.36445 0.36784 0.40735 0.41657 Eigenvalues --- 0.42639 0.42858 0.45435 0.46082 0.46189 Eigenvalues --- 0.46886 0.47496 0.48471 0.48547 0.49777 Eigenvalues --- 0.51402 0.51850 0.52404 0.53001 0.53478 Eigenvalues --- 0.54803 0.56367 0.57199 0.59274 0.60753 Eigenvalues --- 0.65002 0.67830 1.30662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.67544257D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.77433827D-04 Quartic linear search produced a step of -0.36694. Iteration 1 RMS(Cart)= 0.00005838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55868 0.00000 0.00000 0.00000 0.00001 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00001 0.00001 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00001 0.00001 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51542 R32 2.79151 -0.00000 -0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03998 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64424 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00001 0.00001 1.87007 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 -0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 -0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87475 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97057 -0.00000 -0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 0.00000 -0.00000 -0.00000 -0.00000 2.12796 A25 2.10688 -0.00000 -0.00000 -0.00000 -0.00000 2.10688 A26 2.03456 -0.00000 -0.00000 -0.00000 -0.00000 2.03456 A27 2.15091 0.00000 0.00000 0.00000 0.00001 2.15092 A28 1.94379 -0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 -0.00000 -0.00000 0.00000 -0.00000 2.08141 A30 2.10308 0.00000 -0.00000 -0.00000 -0.00001 2.10307 A31 2.10137 0.00000 -0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 -0.00000 0.00000 0.00000 2.07285 A36 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00001 0.00001 2.02701 A38 2.06452 -0.00000 -0.00000 -0.00000 -0.00001 2.06451 A39 2.17506 -0.00000 -0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 -0.00000 -0.00001 -0.00002 2.13980 A41 2.05604 0.00000 -0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 -0.00000 -0.00001 -0.00001 2.11814 A43 2.10004 0.00000 0.00000 0.00001 0.00001 2.10005 A44 2.18873 -0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 -0.00000 0.00000 -0.00000 2.14946 A47 1.93179 0.00000 -0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 -0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 -0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 -0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 -0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 -0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01005 -0.00000 -0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 0.00000 0.00000 3.12702 D3 -0.00878 0.00000 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-2.56471 -0.00000 -0.00000 -0.00001 -0.00001 -2.56472 D41 2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07119 0.00000 -0.00000 -0.00001 -0.00001 -0.07120 D43 0.09876 -0.00000 -0.00000 -0.00000 -0.00001 0.09876 D44 2.66943 -0.00000 -0.00000 0.00000 0.00000 2.66944 D45 -2.35802 0.00000 -0.00000 0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00001 0.00001 0.21265 D47 -2.86459 -0.00000 -0.00000 0.00001 0.00000 -2.86459 D48 0.29111 -0.00000 -0.00000 0.00000 0.00000 0.29111 D49 -0.27052 0.00000 0.00000 0.00001 0.00002 -0.27050 D50 2.88518 0.00000 0.00000 0.00001 0.00001 2.88520 D51 2.30469 0.00000 -0.00000 0.00001 0.00001 2.30470 D52 -0.82279 0.00000 0.00000 0.00000 0.00001 -0.82278 D53 0.05476 -0.00000 -0.00000 -0.00002 -0.00002 0.05474 D54 3.05490 0.00000 0.00000 -0.00001 -0.00001 3.05489 D55 -2.49648 -0.00000 -0.00000 -0.00002 -0.00003 -2.49651 D56 0.50366 -0.00000 -0.00000 -0.00001 -0.00002 0.50364 D57 1.21947 0.00000 -0.00000 -0.00002 -0.00002 1.21945 D58 -2.06357 0.00000 0.00000 -0.00001 -0.00001 -2.06358 D59 -0.20725 -0.00000 -0.00000 -0.00001 -0.00001 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 0.00000 -2.56195 D61 2.31572 -0.00000 -0.00000 -0.00001 -0.00001 2.31571 D62 -0.03899 -0.00000 -0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 -0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 -0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 -0.00000 -0.00001 -2.84122 D68 0.48608 -0.00000 -0.00000 -0.00001 -0.00001 0.48607 D69 0.49192 -0.00000 -0.00000 -0.00000 -0.00000 0.49192 D70 -2.46396 -0.00000 -0.00000 -0.00000 -0.00001 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 0.00000 -0.26413 D72 2.67857 -0.00000 0.00000 0.00000 0.00001 2.67858 D73 2.75118 0.00000 0.00000 0.00002 0.00002 2.75120 D74 -0.24385 -0.00000 -0.00000 0.00001 0.00001 -0.24384 D75 -0.10411 0.00000 0.00001 -0.00001 -0.00000 -0.10411 D76 3.01144 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-0.00000 -0.00001 -0.00001 -0.00005 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00001 -0.00001 3.14014 D100 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.374288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709288 5.285941 7.306031 2 9 0 -1.132005 7.888817 3.767492 3 9 0 3.824150 9.716037 3.925577 4 8 0 3.137180 5.681918 4.877131 5 1 0 3.382475 5.430030 3.960827 6 7 0 5.340615 7.387219 0.975001 7 7 0 4.515250 5.989767 2.530342 8 7 0 5.004580 7.109587 3.115735 9 7 0 2.011235 7.549445 8.469801 10 7 0 -0.426738 9.364336 15.448262 11 6 0 4.736999 6.207049 1.248184 12 6 0 5.486721 7.928398 2.170745 13 6 0 4.929780 7.268081 4.558648 14 6 0 3.523750 6.994308 5.055540 15 6 0 2.376775 8.047398 4.913041 16 6 0 1.038660 7.524848 4.553900 17 6 0 0.082898 8.355100 4.103141 18 6 0 0.275959 9.786791 4.206034 19 6 0 1.551953 10.216201 4.186397 20 6 0 2.586380 9.399787 4.374160 21 6 0 3.027481 7.622817 6.287175 22 6 0 2.277750 6.933941 7.357444 23 6 0 1.070654 5.488969 8.885051 24 6 0 1.324037 6.746126 9.352986 25 6 0 0.940340 7.292933 10.667591 26 6 0 0.255403 6.518238 11.610279 27 6 0 -0.098377 7.045774 12.839163 28 6 0 0.231085 8.369213 13.147876 29 6 0 0.915396 9.153003 12.215217 30 6 0 1.264162 8.615043 10.988310 31 6 0 -0.133006 8.920118 14.420708 32 1 0 4.453426 5.489505 0.491680 33 1 0 5.922971 8.890442 2.394965 34 1 0 0.834119 6.469462 4.670627 35 1 0 -0.580729 10.405345 4.467109 36 1 0 3.631564 8.428644 6.690255 37 1 0 0.555274 4.676045 9.373800 38 1 0 -0.006865 5.490324 11.388633 39 1 0 -0.628784 6.437745 13.562684 40 1 0 1.170510 10.178801 12.454876 41 1 0 1.794067 9.215722 10.260092 42 1 0 5.267065 8.269144 4.807797 43 1 0 5.591551 6.537583 5.030692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231555 0.000000 3 F 5.960357 5.284619 0.000000 4 O 2.845212 4.932306 4.201368 0.000000 5 H 3.743088 5.144272 4.308848 0.981443 0.000000 6 N 7.594988 7.067137 4.053265 4.794767 4.071861 7 N 5.583548 6.085099 4.038488 2.738844 1.908605 8 N 5.634112 6.220102 2.973691 2.937335 2.483207 9 N 2.563003 5.666290 5.350771 4.202700 5.167501 10 N 9.353706 11.794699 12.286822 11.747788 12.725958 11 C 6.834690 6.604580 4.507185 4.000555 3.130004 12 C 6.900924 6.808723 3.006531 4.229839 3.724794 13 C 4.674245 6.144631 2.759653 2.414697 2.475879 14 C 3.357901 4.912766 2.962239 1.379723 1.914503 15 C 3.714511 3.694452 2.419572 2.484955 2.961209 16 C 3.610633 2.337242 3.599312 2.811521 3.198978 17 C 4.724764 1.343902 3.985052 4.132021 4.411745 18 C 5.649962 2.403536 3.559961 5.048459 5.356484 19 C 5.836467 3.577126 2.341169 4.852812 5.129242 20 C 5.127269 4.059245 1.353999 3.791953 4.069837 21 C 2.869964 4.870409 3.254749 2.401531 3.216556 22 C 1.744046 5.042418 4.680718 2.908287 3.875458 23 C 1.715336 6.066332 7.074335 4.513445 5.440218 24 C 2.543734 6.207707 6.672908 4.945028 5.919852 25 C 3.989910 7.229181 7.722858 6.399289 7.376659 26 C 4.707322 8.081626 9.056297 7.371523 8.335279 27 C 6.081135 9.169205 10.097947 8.701890 9.672218 28 C 6.768958 9.491069 9.988736 9.169087 10.147508 29 C 6.299567 8.783740 8.803181 8.416191 9.385199 30 C 4.983998 7.642593 7.592623 7.032633 8.001067 31 C 8.198775 10.749539 11.244570 10.595278 11.573609 32 H 7.348954 6.905410 5.481898 4.582762 3.631179 33 H 7.407167 7.256706 2.725698 4.921017 4.569518 34 H 3.018609 2.587637 4.476117 2.442736 2.842244 35 H 6.285854 2.669510 4.491253 6.025091 6.380992 36 H 3.735092 5.614762 3.055800 3.328113 4.062451 37 H 2.445279 6.678286 8.109883 5.281861 6.153197 38 H 4.433350 8.068488 9.393111 7.233352 8.164776 39 H 6.777827 9.914869 11.110790 9.496978 10.454728 40 H 7.123269 9.274494 8.944546 9.028398 9.979603 41 H 4.916995 7.244062 6.670654 6.577841 7.518992 42 H 5.272424 6.494227 2.225716 3.351859 3.511354 43 H 4.670733 6.973358 3.800994 2.603783 2.692824 6 7 8 9 10 6 N 0.000000 7 N 2.247929 0.000000 8 N 2.184661 1.355038 0.000000 9 N 8.202629 6.631732 6.149765 0.000000 10 N 15.704987 14.236700 13.662881 7.611600 0.000000 11 C 1.353433 1.319209 2.091392 7.834767 15.436154 12 C 1.320616 2.198035 1.340119 7.204215 14.605594 13 C 3.609087 2.433095 1.453518 4.888168 12.315448 14 C 4.483991 2.892889 2.443152 3.775322 11.368027 15 C 4.972760 3.805808 3.318909 3.610003 10.981115 16 C 5.597703 4.305571 4.239019 4.034946 11.145323 17 C 6.194000 5.264432 5.171965 4.841001 11.401318 18 C 6.469023 5.932700 5.542205 5.118262 11.272087 19 C 5.715782 5.420923 4.766341 5.066565 11.466059 20 C 4.815654 4.329947 3.560385 4.530876 11.476754 21 C 5.798732 4.358223 3.772315 2.408733 9.944346 22 C 7.093813 5.403590 5.045647 1.298928 8.870310 23 C 9.187209 7.245576 7.168486 2.302756 7.767650 24 C 9.313138 7.569967 7.251331 1.377526 6.860949 25 C 10.645074 8.982930 8.578006 2.458230 5.386504 26 C 11.820475 10.043447 9.749956 3.742851 4.826562 27 C 13.055939 11.343390 10.981316 4.878060 3.505845 28 C 13.238221 11.693924 11.181090 5.072015 2.591288 29 C 12.208318 10.805639 10.183199 4.219053 3.506931 30 C 10.880780 9.433921 8.845030 2.834873 4.828225 31 C 14.597854 13.098628 12.548913 6.472233 1.157357 32 H 2.149888 2.100054 3.132747 8.594072 16.202767 33 H 2.148283 3.227061 2.129412 7.348713 14.523496 34 H 5.899867 4.285050 4.496687 4.121370 11.230649 35 H 7.507744 7.015511 6.624493 5.558416 11.031461 36 H 6.055538 4.902438 4.049972 2.562273 9.697836 37 H 10.039411 8.014998 8.054926 3.345664 7.735858 38 H 11.859068 9.958328 9.807010 4.102718 5.627153 39 H 13.963703 12.180901 11.888015 5.843204 3.487285 40 H 12.528776 11.279702 10.551764 4.847798 3.489257 41 H 10.106154 8.806853 8.110797 2.455358 5.645455 42 H 3.933640 3.308714 2.067980 4.952643 12.117687 43 H 4.151323 2.776739 2.082975 5.066557 12.358644 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481684 2.539347 0.000000 14 C 4.072802 3.612177 1.516171 0.000000 15 C 4.731672 4.148025 2.692724 1.563603 0.000000 16 C 5.132452 5.062363 3.899585 2.590132 1.480741 17 C 5.867330 5.754783 4.988122 3.820769 2.452038 18 C 6.439278 5.894749 5.303422 4.366665 2.817583 19 C 5.903466 4.977881 4.498856 3.876079 2.431471 20 C 4.958877 3.928358 3.173284 2.670069 1.470810 21 C 5.506204 4.804814 2.594684 1.469092 1.578586 22 C 6.625658 6.179667 3.870164 2.618190 2.687881 23 C 8.501733 8.398474 6.064310 4.790499 4.901875 24 C 8.810603 8.385123 6.021586 4.834084 4.744964 25 C 10.213667 9.657628 7.296261 6.185329 5.978914 26 C 11.294005 10.883935 8.493383 7.339845 7.189683 27 C 12.587101 12.074249 9.690135 8.585291 8.363793 28 C 12.906622 12.178400 9.852160 8.844088 8.515871 29 C 11.981616 11.103517 8.848235 7.919877 7.528597 30 C 10.617395 9.800558 7.522739 6.552120 6.202340 31 C 14.303603 13.513935 11.208088 10.236550 9.872000 32 H 1.080547 3.136105 4.464357 4.894646 5.513958 33 H 3.149958 1.079869 2.880973 4.053424 4.430229 34 H 5.197542 5.479471 4.174299 2.767261 2.220008 35 H 7.501026 6.944242 6.341649 5.369187 3.808621 36 H 5.981104 4.910990 2.752456 2.177438 2.208695 37 H 9.265875 9.315631 7.002903 5.730058 5.880669 38 H 11.218139 11.004234 8.612757 7.405084 7.358918 39 H 13.434722 13.015288 10.614130 9.482868 9.297349 40 H 12.413082 11.377932 9.217093 8.392193 7.929516 41 H 9.946228 8.985011 6.792088 5.917249 5.504133 42 H 4.147776 2.668033 1.085340 2.173875 2.900693 43 H 3.891899 3.181926 1.092884 2.117786 3.553614 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764401 2.372498 1.346454 0.000000 20 C 2.437855 2.726214 2.348635 1.331100 0.000000 21 C 2.639933 3.738557 4.072444 3.649123 2.647984 22 C 3.121598 4.174633 4.698650 4.621208 3.882736 23 C 4.785885 5.661893 6.402813 6.682494 6.159551 24 C 4.870223 5.629396 6.069203 6.227922 5.781361 25 C 6.118878 6.704879 6.957905 7.136207 6.837803 26 C 7.170721 7.730520 8.093621 8.394641 8.130080 27 C 8.376631 8.835456 9.065551 9.361921 9.187251 28 C 8.673036 9.045960 9.053622 9.244683 9.142625 29 C 7.833382 8.193625 8.059627 8.123888 8.020927 30 C 6.530008 6.990601 6.953331 6.993751 6.790513 31 C 10.033617 10.335282 10.259529 10.452753 10.419130 32 H 5.683738 6.352622 7.050839 6.664168 5.818059 33 H 5.512018 6.108265 5.997679 4.906390 3.912733 34 H 1.081342 2.107606 3.395888 3.845493 3.427114 35 H 3.305634 2.185492 1.088432 2.159376 3.324209 36 H 3.479082 4.392220 4.390444 3.713415 2.720262 37 H 5.619678 6.445032 7.273483 7.654793 7.171857 38 H 7.207357 7.829011 8.374327 8.754202 8.438700 39 H 9.226069 9.678105 9.979057 10.341524 10.175458 40 H 8.335842 8.617439 8.306461 8.277358 8.240724 41 H 5.999193 6.448009 6.267567 6.160305 5.941872 42 H 4.300912 5.232543 5.251334 4.240192 2.941507 43 H 4.683037 5.874434 6.284340 5.528420 4.201702 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889915 2.424584 0.000000 24 C 3.615177 2.219691 1.365140 0.000000 25 C 4.863437 3.588121 2.539432 1.474587 0.000000 26 C 6.102454 4.727504 3.025044 2.507844 1.399268 27 C 7.282342 5.975594 4.407411 3.777099 2.419865 28 C 7.446217 6.306976 5.212711 4.269677 2.795217 29 C 6.476423 5.511643 4.953711 3.761970 2.419841 30 C 5.118054 4.127548 3.772729 2.484094 1.398462 31 C 8.821906 7.723104 6.623071 5.703597 4.229148 32 H 6.338147 7.345658 9.049411 9.481293 10.915278 33 H 5.013984 6.460784 8.788414 8.611756 9.788512 34 H 2.958765 3.085255 4.333438 4.716042 6.054169 35 H 4.906555 5.345614 6.812931 6.394514 7.102586 36 H 1.084779 2.124169 4.474045 3.904573 4.934747 37 H 4.931788 3.482917 1.079508 2.208317 2.944533 38 H 6.307112 4.853244 2.725614 2.737188 2.160209 39 H 8.228347 6.870164 5.066410 4.650824 3.402214 40 H 6.929785 6.143200 5.894755 4.629098 3.402293 41 H 4.454517 3.723686 4.037667 2.672579 2.142901 42 H 2.760803 4.149635 6.477904 6.206915 7.349199 43 H 3.054659 4.068433 6.032759 6.077614 7.347036 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782720 2.420219 1.397305 0.000000 30 C 2.408533 2.782944 2.406534 1.384320 0.000000 31 C 3.717311 2.452682 1.433931 2.453074 3.718401 32 H 11.929163 13.251461 13.649183 12.782027 11.407000 33 H 11.075680 12.195929 12.177616 11.026427 9.778850 34 H 6.963911 8.241763 8.708413 8.008049 6.685923 35 H 8.175181 9.033862 8.953245 7.989990 7.009627 36 H 6.265361 7.323515 7.298470 6.198990 4.910460 37 H 2.912977 4.248719 5.290391 5.314744 4.315655 38 H 1.083752 2.128811 3.382242 3.866398 3.397005 39 H 2.144797 1.083750 2.154532 3.401880 3.866688 40 H 3.866586 3.402000 2.153457 1.083872 2.145909 41 H 3.386283 3.865440 3.390986 2.144414 1.082551 42 H 8.628800 9.735884 9.743102 8.636441 7.371677 43 H 8.471470 9.675007 9.898391 8.962380 7.650839 31 32 33 34 35 31 C 0.000000 32 H 15.060621 0.000000 33 H 13.464554 4.165145 0.000000 34 H 10.099758 5.614561 6.077515 0.000000 35 H 10.073752 8.081599 6.991911 4.187408 0.000000 36 H 8.612401 6.909148 4.890124 3.967743 5.156853 37 H 6.630020 9.733929 9.761017 5.041224 7.628303 38 H 4.579615 11.774455 11.296452 6.840876 8.508481 39 H 2.672858 14.056286 13.177980 9.011647 9.923389 40 H 2.673562 13.262168 11.200337 8.629420 8.180622 41 H 4.594749 10.787899 8.888975 6.301235 6.372873 42 H 11.045026 5.197814 2.576428 4.786301 6.235071 43 H 11.252529 4.795460 3.548640 4.771525 7.305768 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629227 2.244683 0.000000 39 H 8.327336 4.695991 2.451711 0.000000 40 H 6.507741 6.336550 4.950243 4.296533 0.000000 41 H 4.091409 4.788402 4.289004 4.949190 2.476574 42 H 2.498790 7.480623 8.879391 10.712754 8.882926 43 H 3.189327 6.905939 8.535949 10.559234 9.376704 41 42 43 41 H 0.000000 42 H 6.533395 0.000000 43 H 6.995708 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194836 0.0637211 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964537002 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000073 0.000061 -0.000040 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2333 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2851 2673. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000762 0.000000624 -0.000000286 2 9 0.000000703 0.000002183 -0.000000437 3 9 0.000001333 -0.000000555 0.000000723 4 8 -0.000000667 -0.000000296 0.000000098 5 1 -0.000000570 0.000000253 -0.000000408 6 7 0.000000525 -0.000000788 0.000001217 7 7 -0.000000480 -0.000000536 0.000000294 8 7 -0.000000091 -0.000000672 0.000000216 9 7 -0.000000233 -0.000000055 -0.000000431 10 7 -0.000001174 0.000001129 0.000002757 11 6 0.000000486 0.000000017 -0.000000581 12 6 0.000001308 -0.000000167 0.000000154 13 6 0.000000747 -0.000000835 0.000000337 14 6 0.000000307 -0.000000066 0.000000241 15 6 0.000000400 0.000000043 0.000000314 16 6 0.000000720 0.000000510 -0.000000217 17 6 0.000000372 0.000001270 -0.000000273 18 6 0.000001243 0.000001705 0.000000212 19 6 0.000001615 -0.000000521 0.000000646 20 6 0.000001431 0.000000862 -0.000000069 21 6 -0.000000051 -0.000000010 -0.000000052 22 6 -0.000000434 0.000000185 -0.000000360 23 6 -0.000001726 -0.000000371 0.000000083 24 6 -0.000000669 -0.000000403 -0.000000383 25 6 -0.000000796 -0.000000484 -0.000000225 26 6 -0.000001553 -0.000000142 0.000000278 27 6 -0.000001042 -0.000000592 -0.000001002 28 6 -0.000000280 0.000000286 -0.000000409 29 6 0.000000058 -0.000000649 -0.000000413 30 6 0.000000110 0.000000968 0.000000551 31 6 0.000000236 -0.000001725 -0.000002910 32 1 -0.000000045 -0.000000017 0.000000140 33 1 0.000001227 -0.000001048 0.000000628 34 1 -0.000000176 0.000001124 -0.000000219 35 1 0.000001444 0.000001645 -0.000000028 36 1 0.000000455 -0.000000943 0.000000225 37 1 -0.000001594 0.000000409 -0.000000641 38 1 -0.000001561 0.000000378 -0.000000617 39 1 -0.000001482 0.000000082 -0.000000618 40 1 0.000000445 -0.000000349 0.000000234 41 1 0.000000163 -0.000000456 0.000000426 42 1 0.000000627 -0.000001062 0.000000579 43 1 -0.000000568 -0.000000932 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002910 RMS 0.000000827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003232 RMS 0.000000294 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 39 46 62 69 74 84 98 107 108 DE= 4.64D-11 DEPred=-2.37D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00071 0.00253 0.00290 0.00410 0.00969 Eigenvalues --- 0.01171 0.01500 0.01574 0.01592 0.01828 Eigenvalues --- 0.01890 0.01973 0.02020 0.02084 0.02121 Eigenvalues --- 0.02143 0.02172 0.02183 0.02211 0.02216 Eigenvalues --- 0.02234 0.02247 0.02281 0.02353 0.02429 Eigenvalues --- 0.02484 0.02526 0.02597 0.02606 0.02762 Eigenvalues --- 0.03608 0.03763 0.04850 0.05249 0.05688 Eigenvalues --- 0.05894 0.05927 0.06603 0.06761 0.07472 Eigenvalues --- 0.08014 0.08401 0.09196 0.10571 0.12459 Eigenvalues --- 0.13246 0.14179 0.15774 0.15889 0.15924 Eigenvalues --- 0.16002 0.16007 0.16014 0.16041 0.16081 Eigenvalues --- 0.16787 0.17693 0.19875 0.20603 0.21190 Eigenvalues --- 0.22059 0.22405 0.22862 0.23019 0.24005 Eigenvalues --- 0.24164 0.24328 0.24489 0.24968 0.25040 Eigenvalues --- 0.25529 0.25883 0.26215 0.27351 0.28768 Eigenvalues --- 0.29619 0.29977 0.30673 0.32070 0.32550 Eigenvalues --- 0.33283 0.34334 0.34407 0.34934 0.34968 Eigenvalues --- 0.35218 0.35375 0.35388 0.35453 0.35473 Eigenvalues --- 0.35492 0.35664 0.35770 0.35867 0.36000 Eigenvalues --- 0.36182 0.36436 0.36773 0.40826 0.42534 Eigenvalues --- 0.42792 0.44506 0.45396 0.46170 0.46520 Eigenvalues --- 0.46948 0.47944 0.48396 0.49682 0.50262 Eigenvalues --- 0.51321 0.51990 0.52340 0.52899 0.53946 Eigenvalues --- 0.55024 0.56389 0.56864 0.59206 0.60804 Eigenvalues --- 0.65015 0.67833 1.27144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.51597670D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.13046850D-04 Quartic linear search produced a step of -0.65253. Iteration 1 RMS(Cart)= 0.00007000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 0.00000 2.77618 R23 2.79819 -0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00001 0.00000 -0.00000 2.98309 R26 2.53954 0.00000 -0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51542 -0.00000 -0.00000 0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 0.00000 0.00000 2.57974 R35 2.03998 -0.00000 -0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 -0.00000 -0.00000 2.61412 R40 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 -0.00000 0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 0.00000 -0.00000 2.70974 R45 2.61599 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 0.00000 1.55317 A2 1.87007 -0.00000 -0.00001 -0.00000 -0.00001 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 -0.00000 0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 -0.00000 0.00000 -0.00000 2.28088 A8 1.95527 0.00000 -0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 0.00000 -0.00000 1.92654 A13 2.21152 0.00000 -0.00000 0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 -0.00000 0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 0.00000 1.96006 A19 1.87475 -0.00000 -0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 -0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 -0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 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2.10005 -0.00000 -0.00001 0.00000 -0.00000 2.10005 A44 2.18873 0.00000 -0.00000 0.00000 -0.00000 2.18873 A45 2.02774 -0.00000 -0.00000 0.00000 -0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 -0.00000 -0.00000 0.00000 -0.00000 1.98901 A50 2.19534 -0.00000 -0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 -0.00000 -0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 -0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 -0.00000 0.00000 2.07732 A57 2.21277 -0.00000 -0.00000 0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 -0.00000 0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 -0.00000 0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 -0.00000 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0.00000 -0.04135 D40 -2.56472 0.00000 0.00001 -0.00000 0.00001 -2.56471 D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.07120 0.00000 0.00001 -0.00000 0.00001 -0.07120 D43 0.09876 -0.00000 0.00000 -0.00001 -0.00000 0.09875 D44 2.66944 -0.00000 -0.00000 -0.00000 -0.00001 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00001 -0.00000 -2.35803 D46 0.21265 -0.00000 -0.00000 -0.00000 -0.00001 0.21265 D47 -2.86459 0.00000 -0.00000 0.00001 0.00000 -2.86459 D48 0.29111 0.00000 -0.00000 0.00001 0.00001 0.29112 D49 -0.27050 -0.00000 -0.00001 0.00001 -0.00000 -0.27051 D50 2.88520 -0.00000 -0.00001 0.00001 0.00001 2.88520 D51 2.30470 -0.00000 -0.00001 0.00001 0.00000 2.30471 D52 -0.82278 0.00000 -0.00000 0.00001 0.00001 -0.82277 D53 0.05474 -0.00000 0.00001 -0.00001 -0.00000 0.05474 D54 3.05489 -0.00000 0.00000 -0.00001 -0.00000 3.05489 D55 -2.49651 0.00000 0.00002 -0.00002 0.00000 -2.49651 D56 0.50364 0.00000 0.00001 -0.00001 0.00000 0.50364 D57 1.21945 0.00000 0.00002 -0.00001 0.00000 1.21945 D58 -2.06358 0.00000 0.00001 -0.00001 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00001 -0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 -0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00001 -0.00000 0.00001 2.31571 D62 -0.03899 0.00000 0.00000 -0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 -0.00000 -0.00001 -0.02097 D66 2.92505 -0.00000 -0.00000 -0.00001 -0.00001 2.92504 D67 -2.84122 0.00000 0.00000 -0.00001 -0.00000 -2.84123 D68 0.48607 -0.00000 0.00001 -0.00001 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00001 -0.00001 -0.00000 -2.46397 D71 -0.26413 -0.00000 -0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 -0.00000 0.00001 0.00000 2.67858 D73 2.75120 -0.00000 -0.00001 0.00001 -0.00000 2.75120 D74 -0.24384 0.00000 -0.00001 0.00000 -0.00000 -0.24384 D75 -0.10411 0.00000 0.00000 0.00002 0.00002 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3.14133 D94 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00001 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14014 -0.00000 0.00001 0.00001 0.00001 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00001 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00001 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 0.00000 -0.00000 0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-1.044266D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709351 5.285930 7.306059 2 9 0 -1.132019 7.888745 3.767519 3 9 0 3.824114 9.716029 3.925544 4 8 0 3.137209 5.681917 4.877145 5 1 0 3.382476 5.430043 3.960829 6 7 0 5.340637 7.387233 0.974995 7 7 0 4.515211 5.989810 2.530328 8 7 0 5.004572 7.109615 3.115725 9 7 0 2.011231 7.549457 8.469799 10 7 0 -0.426743 9.364340 15.448262 11 6 0 4.736980 6.207085 1.248172 12 6 0 5.486751 7.928408 2.170739 13 6 0 4.929782 7.268106 4.558640 14 6 0 3.523759 6.994315 5.055543 15 6 0 2.376768 8.047387 4.913043 16 6 0 1.038658 7.524814 4.553917 17 6 0 0.082881 8.355048 4.103153 18 6 0 0.275923 9.786742 4.206026 19 6 0 1.551911 10.216166 4.186377 20 6 0 2.586353 9.399771 4.374142 21 6 0 3.027486 7.622826 6.287176 22 6 0 2.277767 6.933946 7.357451 23 6 0 1.070705 5.488960 8.885074 24 6 0 1.324051 6.746130 9.352992 25 6 0 0.940341 7.292941 10.667591 26 6 0 0.255293 6.518282 11.610229 27 6 0 -0.098490 7.045817 12.839113 28 6 0 0.231079 8.369218 13.147875 29 6 0 0.915497 9.152973 12.215264 30 6 0 1.264265 8.615016 10.988357 31 6 0 -0.133013 8.920121 14.420707 32 1 0 4.453390 5.489549 0.491666 33 1 0 5.923034 8.890437 2.394962 34 1 0 0.834130 6.469428 4.670664 35 1 0 -0.580771 10.405290 4.467097 36 1 0 3.631563 8.428662 6.690247 37 1 0 0.555356 4.676024 9.373836 38 1 0 -0.007067 5.490401 11.388542 39 1 0 -0.628983 6.437817 13.562595 40 1 0 1.170692 10.178742 12.454961 41 1 0 1.794252 9.215667 10.260177 42 1 0 5.267056 8.269173 4.807786 43 1 0 5.591564 6.537616 5.030679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231567 0.000000 3 F 5.960359 5.284619 0.000000 4 O 2.845208 4.932308 4.201362 0.000000 5 H 3.743084 5.144244 4.308824 0.981443 0.000000 6 N 7.595004 7.067177 4.053255 4.794786 4.071878 7 N 5.583538 6.085047 4.038435 2.738838 1.908601 8 N 5.634111 6.220099 2.973665 2.937339 2.483215 9 N 2.563002 5.666266 5.350778 4.202701 5.167498 10 N 9.353705 11.794683 12.286842 11.747788 12.725956 11 C 6.834695 6.604562 4.507143 4.000564 3.130013 12 C 6.900938 6.808774 3.006542 4.229858 3.724812 13 C 4.674239 6.144631 2.759645 2.414697 2.475886 14 C 3.357898 4.912767 2.962235 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484955 2.961190 16 C 3.610639 2.337243 3.599312 2.811523 3.198953 17 C 4.724774 1.343901 3.985052 4.132022 4.411715 18 C 5.649976 2.403536 3.559962 5.048459 5.356456 19 C 5.836474 3.577124 2.341169 4.852807 5.129211 20 C 5.127275 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254753 2.401532 3.216552 22 C 1.744046 5.042410 4.680722 2.908288 3.875455 23 C 1.715336 6.066328 7.074342 4.513443 5.440216 24 C 2.543732 6.207685 6.672916 4.945028 5.919850 25 C 3.989908 7.229153 7.722869 6.399289 7.376657 26 C 4.707320 8.081516 9.056294 7.371525 8.335278 27 C 6.081132 9.169107 10.097948 8.701891 9.672216 28 C 6.768956 9.491046 9.988752 9.169087 10.147505 29 C 6.299565 8.783792 8.803212 8.416189 9.385196 30 C 4.983998 7.642653 7.592653 7.032631 8.001064 31 C 8.198772 10.749519 11.244588 10.595277 11.573606 32 H 7.348956 6.905371 5.481847 4.582768 3.631183 33 H 7.407190 7.256795 2.725756 4.921042 4.569540 34 H 3.018607 2.587638 4.476118 2.442740 2.842227 35 H 6.285874 2.669509 4.491255 6.025094 6.380965 36 H 3.735088 5.614763 3.055810 3.328112 4.062448 37 H 2.445280 6.678294 8.109890 5.281858 6.153194 38 H 4.433347 8.068306 9.393094 7.233356 8.164776 39 H 6.777824 9.914724 11.110783 9.496980 10.454727 40 H 7.123268 9.274600 8.944590 9.028395 9.979599 41 H 4.916996 7.244196 6.670702 6.577838 7.518988 42 H 5.272416 6.494232 2.225719 3.351859 3.511359 43 H 4.670723 6.973356 3.800989 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149769 0.000000 10 N 15.705002 14.236691 13.662885 7.611600 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605613 13 C 3.609086 2.433097 1.453518 4.888176 12.315455 14 C 4.484005 2.892874 2.443153 3.775324 11.368029 15 C 4.972780 3.805770 3.318903 3.609995 10.981115 16 C 5.597735 4.305528 4.239017 4.034928 11.145313 17 C 6.194032 5.264378 5.171959 4.840982 11.401311 18 C 6.469045 5.932640 5.542192 5.118252 11.272091 19 C 5.715792 5.420860 4.766321 5.066559 11.466069 20 C 4.815661 4.329893 3.560367 4.530875 11.476765 21 C 5.798744 4.358207 3.772314 2.408735 9.944349 22 C 7.093828 5.403579 5.045648 1.298928 8.870310 23 C 9.187226 7.245569 7.168488 2.302758 7.767648 24 C 9.313153 7.569958 7.251335 1.377527 6.860949 25 C 10.645089 8.982923 8.578011 2.458231 5.386504 26 C 11.820491 10.043445 9.749971 3.742852 4.826563 27 C 13.055955 11.343386 10.981328 4.878061 3.505847 28 C 13.238235 11.693915 11.181094 5.072015 2.591289 29 C 12.208332 10.805625 10.183195 4.219053 3.506930 30 C 10.880794 9.433907 8.845025 2.834874 4.828224 31 C 14.597869 13.098619 12.548917 6.472233 1.157358 32 H 2.149888 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348746 14.523529 34 H 5.899911 4.285024 4.496695 4.121342 11.230625 35 H 7.507764 7.015452 6.624480 5.558406 11.031468 36 H 6.055545 4.902424 4.049969 2.562280 9.697843 37 H 10.039428 8.014991 8.054927 3.345665 7.735857 38 H 11.859084 9.958331 9.807032 4.102719 5.627154 39 H 13.963718 12.180901 11.888033 5.843205 3.487288 40 H 12.528790 11.279685 10.551753 4.847799 3.489255 41 H 10.106167 8.806834 8.110783 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117692 43 H 4.151312 2.776758 2.082977 5.066572 12.358658 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731658 4.148057 2.692723 1.563603 0.000000 16 C 5.132441 5.062407 3.899586 2.590132 1.480741 17 C 5.867308 5.754829 4.988122 3.820769 2.452039 18 C 6.439245 5.894788 5.303420 4.366665 2.817584 19 C 5.903426 4.977911 4.498849 3.876074 2.431468 20 C 4.958844 3.928384 3.173278 2.670066 1.470810 21 C 5.506201 4.804832 2.594685 1.469092 1.578583 22 C 6.625658 6.179686 3.870167 2.618191 2.687877 23 C 8.501738 8.398492 6.064312 4.790499 4.901876 24 C 8.810605 8.385142 6.021592 4.834085 4.744958 25 C 10.213668 9.657648 7.296269 6.185331 5.978908 26 C 11.294007 10.883960 8.493409 7.339850 7.189654 27 C 12.587102 12.074273 9.690158 8.585295 8.363769 28 C 12.906622 12.178419 9.852168 8.844090 8.515868 29 C 11.981615 11.103531 8.848226 7.919877 7.528617 30 C 10.617396 9.800572 7.522729 6.552119 6.202363 31 C 14.303604 13.513954 11.208096 10.236552 9.871998 32 H 1.080547 3.136106 4.464358 4.894641 5.513934 33 H 3.149957 1.079869 2.880973 4.053454 4.430289 34 H 5.197549 5.479520 4.174303 2.767263 2.220008 35 H 7.500992 6.944280 6.341648 5.369188 3.808624 36 H 5.981098 4.911001 2.752456 2.177437 2.208695 37 H 9.265881 9.315647 7.002900 5.730057 5.880673 38 H 11.218142 11.004263 8.612798 7.405091 7.358868 39 H 13.434724 13.015316 10.614163 9.482873 9.297312 40 H 12.413081 11.377943 9.217073 8.392192 7.929554 41 H 9.946228 8.985020 6.792059 5.917247 5.504184 42 H 4.147776 2.668033 1.085340 2.173875 2.900695 43 H 3.891905 3.181909 1.092883 2.117785 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764397 2.372496 1.346454 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738556 4.072446 3.649121 2.647985 22 C 3.121590 4.174627 4.698649 4.621206 3.882737 23 C 4.785881 5.661892 6.402820 6.682499 6.159557 24 C 4.870207 5.629381 6.069197 6.227919 5.781363 25 C 6.118860 6.704861 6.957896 7.136204 6.837806 26 C 7.170656 7.730435 8.093546 8.394590 8.130054 27 C 8.376575 8.835382 9.065486 9.361879 9.187231 28 C 8.673022 9.045947 9.053620 9.244688 9.142633 29 C 7.833410 8.193674 8.059691 8.123942 8.020964 30 C 6.530043 6.990657 6.953401 6.993809 6.790552 31 C 10.033606 10.335272 10.259531 10.452762 10.419140 32 H 5.683712 6.352579 7.050785 6.664111 5.818014 33 H 5.512090 6.108350 5.997764 4.906468 3.912801 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305636 2.185493 1.088432 2.159377 3.324212 36 H 3.479081 4.392222 4.390451 3.713420 2.720268 37 H 5.619681 6.445041 7.273499 7.654805 7.171867 38 H 7.207252 7.828869 8.374196 8.754111 8.438650 39 H 9.225989 9.677994 9.978955 10.341455 10.175422 40 H 8.335902 8.617534 8.306576 8.277452 8.240784 41 H 5.999275 6.448131 6.267710 6.160420 5.941946 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345653 9.049412 9.481290 10.915273 33 H 5.014016 6.460814 8.788441 8.611787 9.788545 34 H 2.958758 3.085238 4.333422 4.716013 6.054139 35 H 4.906558 5.345617 6.812944 6.394511 7.102579 36 H 1.084779 2.124170 4.474048 3.904578 4.934755 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760803 4.149635 6.477903 6.206920 7.349205 43 H 3.054662 4.068439 6.032761 6.077626 7.347052 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929156 13.251453 13.649176 12.782023 11.406997 33 H 11.075719 12.195968 12.177649 11.026454 9.778876 34 H 6.963836 8.241696 8.708385 8.008061 6.685942 35 H 8.175095 9.033787 8.953245 7.990070 7.009713 36 H 6.265379 7.323530 7.298477 6.198988 4.910456 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628826 9.735907 9.743108 8.636429 7.371662 43 H 8.471520 9.675051 9.898405 8.962364 7.650819 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099733 5.614555 6.077586 0.000000 35 H 10.073757 8.081543 6.991995 4.187408 0.000000 36 H 8.612408 6.909138 4.890148 3.967738 5.156861 37 H 6.630016 9.733932 9.761041 5.041215 7.628327 38 H 4.579614 11.774446 11.296496 6.840760 8.508330 39 H 2.672859 14.056276 13.178023 9.011556 9.923269 40 H 2.673562 13.262166 11.200360 8.629459 8.180765 41 H 4.594748 10.787899 8.888994 6.301295 6.373046 42 H 11.045032 5.197813 2.576431 4.786306 6.235074 43 H 11.252543 4.795469 3.548612 4.771524 7.305768 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629252 2.244676 0.000000 39 H 8.327357 4.695985 2.451711 0.000000 40 H 6.507733 6.336551 4.950243 4.296534 0.000000 41 H 4.091391 4.788405 4.289005 4.949190 2.476574 42 H 2.498787 7.480619 8.879432 10.712788 8.882901 43 H 3.189330 6.905935 8.536027 10.559297 9.376666 41 42 43 41 H 0.000000 42 H 6.533359 0.000000 43 H 6.995654 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968406737 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000012 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000117 -0.000086 0.000057 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 0.000000054 -0.000000410 2 9 0.000000663 0.000001971 -0.000000416 3 9 0.000001219 -0.000000293 0.000000548 4 8 -0.000000568 -0.000000127 -0.000000590 5 1 -0.000000570 -0.000000065 0.000000031 6 7 0.000000865 -0.000000388 0.000000186 7 7 0.000000044 -0.000000112 -0.000000010 8 7 0.000000366 -0.000000771 0.000000373 9 7 -0.000000183 -0.000000139 0.000000101 10 7 -0.000000562 -0.000000043 0.000000297 11 6 -0.000000022 -0.000000551 0.000000287 12 6 0.000000711 -0.000000585 0.000000746 13 6 0.000000189 -0.000000759 0.000000286 14 6 -0.000000058 -0.000000113 0.000000285 15 6 0.000000412 0.000000175 -0.000000007 16 6 0.000000340 0.000001008 -0.000000182 17 6 0.000000678 0.000001286 -0.000000186 18 6 0.000001225 0.000001154 0.000000089 19 6 0.000001645 0.000000959 0.000000214 20 6 0.000001321 0.000000037 0.000000480 21 6 0.000000219 -0.000000253 0.000000190 22 6 -0.000000378 -0.000000181 -0.000000151 23 6 -0.000001244 0.000000210 -0.000000565 24 6 -0.000000702 -0.000000037 -0.000000159 25 6 -0.000000624 -0.000000062 -0.000000244 26 6 -0.000001048 0.000000057 -0.000000609 27 6 -0.000001146 -0.000000090 -0.000000300 28 6 -0.000000542 -0.000000224 -0.000000251 29 6 0.000000011 -0.000000116 -0.000000007 30 6 -0.000000142 -0.000000403 -0.000000077 31 6 -0.000000381 -0.000000308 -0.000000222 32 1 -0.000000037 0.000000029 -0.000000059 33 1 0.000001223 -0.000000928 0.000000767 34 1 -0.000000161 0.000000920 -0.000000409 35 1 0.000001611 0.000001570 0.000000141 36 1 0.000000367 -0.000000584 0.000000365 37 1 -0.000001622 0.000000345 -0.000000709 38 1 -0.000001514 0.000000248 -0.000000609 39 1 -0.000001413 0.000000149 -0.000000548 40 1 0.000000321 -0.000000426 0.000000278 41 1 0.000000205 -0.000000360 0.000000213 42 1 0.000000642 -0.000001069 0.000000533 43 1 -0.000000267 -0.000001187 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000076 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 109 DE= -2.55D-11 DEPred=-1.04D-10 R= 2.44D-01 Trust test= 2.44D-01 RLast= 3.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00230 0.00270 0.00385 0.00914 Eigenvalues --- 0.01140 0.01479 0.01544 0.01581 0.01827 Eigenvalues --- 0.01881 0.01974 0.02033 0.02060 0.02120 Eigenvalues --- 0.02144 0.02171 0.02183 0.02200 0.02215 Eigenvalues --- 0.02233 0.02238 0.02274 0.02343 0.02399 Eigenvalues --- 0.02466 0.02530 0.02598 0.02605 0.02816 Eigenvalues --- 0.03553 0.03650 0.04936 0.05232 0.05678 Eigenvalues --- 0.05914 0.05928 0.06648 0.06720 0.07464 Eigenvalues --- 0.08185 0.08415 0.09237 0.10448 0.12561 Eigenvalues --- 0.13359 0.14326 0.15711 0.15862 0.15918 Eigenvalues --- 0.16001 0.16007 0.16016 0.16040 0.16086 Eigenvalues --- 0.16671 0.17629 0.19647 0.20712 0.21147 Eigenvalues --- 0.22040 0.22456 0.22802 0.23036 0.23914 Eigenvalues --- 0.24155 0.24325 0.24371 0.24900 0.25023 Eigenvalues --- 0.25670 0.25908 0.26278 0.27132 0.28804 Eigenvalues --- 0.29761 0.29944 0.30622 0.31780 0.32570 Eigenvalues --- 0.33271 0.34319 0.34430 0.34960 0.35048 Eigenvalues --- 0.35250 0.35365 0.35386 0.35434 0.35473 Eigenvalues --- 0.35491 0.35654 0.35784 0.35863 0.36003 Eigenvalues --- 0.36173 0.36436 0.36854 0.40841 0.42011 Eigenvalues --- 0.42786 0.43007 0.45600 0.46143 0.46452 Eigenvalues --- 0.46730 0.47435 0.48393 0.49206 0.49777 Eigenvalues --- 0.51508 0.51931 0.52199 0.53110 0.53514 Eigenvalues --- 0.55167 0.56380 0.56440 0.59206 0.60547 Eigenvalues --- 0.64976 0.67841 1.35444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-8.09944960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45751 0.54249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 0.00000 2.74675 R13 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-0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00001 0.00000 0.00001 -3.14007 D93 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00005 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 -0.00001 -0.00000 -0.00001 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.375060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709340 5.285931 7.306053 2 9 0 -1.132015 7.888798 3.767529 3 9 0 3.824137 9.716022 3.925542 4 8 0 3.137190 5.681918 4.877135 5 1 0 3.382457 5.430044 3.960819 6 7 0 5.340640 7.387215 0.974994 7 7 0 4.515198 5.989799 2.530325 8 7 0 5.004571 7.109597 3.115724 9 7 0 2.011233 7.549453 8.469799 10 7 0 -0.426765 9.364341 15.448254 11 6 0 4.736970 6.207073 1.248169 12 6 0 5.486759 7.928387 2.170739 13 6 0 4.929781 7.268088 4.558638 14 6 0 3.523755 6.994310 5.055540 15 6 0 2.376777 8.047395 4.913047 16 6 0 1.038660 7.524839 4.553920 17 6 0 0.082891 8.355085 4.103163 18 6 0 0.275949 9.786778 4.206045 19 6 0 1.551942 10.216185 4.186392 20 6 0 2.586376 9.399779 4.374149 21 6 0 3.027491 7.622821 6.287176 22 6 0 2.277765 6.933944 7.357450 23 6 0 1.070696 5.488960 8.885069 24 6 0 1.324049 6.746127 9.352990 25 6 0 0.940340 7.292937 10.667590 26 6 0 0.255369 6.518250 11.610262 27 6 0 -0.098418 7.045785 12.839143 28 6 0 0.231069 8.369215 13.147870 29 6 0 0.915411 9.152998 12.215228 30 6 0 1.264185 8.615039 10.988323 31 6 0 -0.133029 8.920119 14.420701 32 1 0 4.453371 5.489541 0.491662 33 1 0 5.923052 8.890411 2.394964 34 1 0 0.834121 6.469455 4.670660 35 1 0 -0.580737 10.405333 4.467124 36 1 0 3.631577 8.428648 6.690252 37 1 0 0.555336 4.676027 9.373827 38 1 0 -0.006921 5.490345 11.388603 39 1 0 -0.628850 6.437764 13.562652 40 1 0 1.170543 10.178788 12.454897 41 1 0 1.794114 9.215711 10.260117 42 1 0 5.267066 8.269151 4.807786 43 1 0 5.591556 6.537590 5.030678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231574 0.000000 3 F 5.960363 5.284616 0.000000 4 O 2.845207 4.932307 4.201360 0.000000 5 H 3.743084 5.144248 4.308821 0.981443 0.000000 6 N 7.595001 7.067184 4.053253 4.794782 4.071873 7 N 5.583534 6.085054 4.038433 2.738835 1.908597 8 N 5.634107 6.220104 2.973665 2.937337 2.483211 9 N 2.563002 5.666261 5.350786 4.202702 5.167499 10 N 9.353705 11.794657 12.286851 11.747790 12.725958 11 C 6.834691 6.604570 4.507141 4.000560 3.130008 12 C 6.900936 6.808779 3.006540 4.229856 3.724808 13 C 4.674235 6.144632 2.759645 2.414697 2.475885 14 C 3.357896 4.912767 2.962236 1.379723 1.914499 15 C 3.714517 3.694453 2.419573 2.484955 2.961191 16 C 3.610645 2.337243 3.599310 2.811522 3.198956 17 C 4.724780 1.343901 3.985050 4.132021 4.411719 18 C 5.649981 2.403536 3.559962 5.048459 5.356459 19 C 5.836477 3.577122 2.341169 4.852805 5.129212 20 C 5.127279 4.059246 1.353998 3.791949 4.069813 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042408 4.680728 2.908288 3.875455 23 C 1.715336 6.066331 7.074348 4.513443 5.440216 24 C 2.543732 6.207683 6.672924 4.945028 5.919850 25 C 3.989908 7.229146 7.722878 6.399289 7.376658 26 C 4.707319 8.081565 9.056310 7.371522 8.335277 27 C 6.081132 9.169143 10.097964 8.701889 9.672215 28 C 6.768956 9.491028 9.988762 9.169088 10.147506 29 C 6.299566 8.783722 8.803213 8.416193 9.385199 30 C 4.983998 7.642583 7.592653 7.032635 8.001067 31 C 8.198772 10.749497 11.244598 10.595279 11.573607 32 H 7.348951 6.905380 5.481844 4.582763 3.631178 33 H 7.407188 7.256799 2.725757 4.921040 4.569537 34 H 3.018614 2.587638 4.476114 2.442739 2.842229 35 H 6.285876 2.669511 4.491255 6.025092 6.380967 36 H 3.735087 5.614762 3.055820 3.328113 4.062448 37 H 2.445280 6.678295 8.109896 5.281857 6.153194 38 H 4.433346 8.068407 9.393117 7.233350 8.164772 39 H 6.777823 9.914793 11.110804 9.496977 10.454725 40 H 7.123268 9.274492 8.944585 9.028401 9.979604 41 H 4.916997 7.244076 6.670693 6.577845 7.518993 42 H 5.272414 6.494231 2.225721 3.351859 3.511358 43 H 4.670715 6.973357 3.800990 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631721 6.149770 0.000000 10 N 15.705006 14.236692 13.662890 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204237 14.605619 13 C 3.609086 2.433097 1.453518 4.888177 12.315461 14 C 4.484005 2.892873 2.443153 3.775324 11.368031 15 C 4.972784 3.805773 3.318906 3.609994 10.981110 16 C 5.597739 4.305532 4.239020 4.034925 11.145302 17 C 6.194040 5.264384 5.171964 4.840977 11.401291 18 C 6.469056 5.932648 5.542198 5.118245 11.272068 19 C 5.715800 5.420866 4.766326 5.066556 11.466057 20 C 4.815666 4.329897 3.560370 4.530876 11.476762 21 C 5.798746 4.358207 3.772315 2.408735 9.944350 22 C 7.093828 5.403577 5.045648 1.298928 8.870311 23 C 9.187224 7.245565 7.168486 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578011 2.458231 5.386505 26 C 11.820490 10.043438 9.749963 3.742852 4.826564 27 C 13.055955 11.343381 10.981323 4.878061 3.505848 28 C 13.238238 11.693915 11.181097 5.072016 2.591290 29 C 12.208337 10.805630 10.183206 4.219054 3.506930 30 C 10.880799 9.433912 8.845035 2.834874 4.828224 31 C 14.597872 13.098619 12.548921 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348750 14.523538 34 H 5.899910 4.285024 4.496695 4.121341 11.230616 35 H 7.507776 7.015460 6.624486 5.558396 11.031436 36 H 6.055547 4.902424 4.049970 2.562281 9.697848 37 H 10.039425 8.014987 8.054924 3.345665 7.735856 38 H 11.859080 9.958319 9.807016 4.102718 5.627155 39 H 13.963717 12.180893 11.888023 5.843205 3.487289 40 H 12.528797 11.279693 10.551770 4.847800 3.489255 41 H 10.106174 8.806844 8.110802 2.455361 5.645454 42 H 3.933640 3.308713 2.067981 4.952651 12.117702 43 H 4.151312 2.776758 2.082976 5.066570 12.358664 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731662 4.148060 2.692723 1.563602 0.000000 16 C 5.132445 5.062409 3.899586 2.590132 1.480741 17 C 5.867316 5.754835 4.988122 3.820769 2.452039 18 C 6.439256 5.894796 5.303421 4.366665 2.817584 19 C 5.903434 4.977917 4.498849 3.876073 2.431467 20 C 4.958848 3.928388 3.173277 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578583 22 C 6.625657 6.179686 3.870166 2.618190 2.687877 23 C 8.501735 8.398491 6.064309 4.790498 4.901877 24 C 8.810603 8.385143 6.021591 4.834085 4.744959 25 C 10.213667 9.657650 7.296270 6.185331 5.978907 26 C 11.294004 10.883956 8.493396 7.339847 7.189669 27 C 12.587100 12.074271 9.690148 8.585293 8.363780 28 C 12.906622 12.178424 9.852171 8.844091 8.515865 29 C 11.981617 11.103542 8.848243 7.919881 7.528598 30 C 10.617397 9.800581 7.522746 6.552123 6.202343 31 C 14.303604 13.513960 11.208101 10.236554 9.871994 32 H 1.080547 3.136106 4.464358 4.894640 5.513937 33 H 3.149958 1.079869 2.880973 4.053454 4.430292 34 H 5.197549 5.479519 4.174302 2.767262 2.220008 35 H 7.501004 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752455 2.177437 2.208696 37 H 9.265877 9.315645 7.002898 5.730056 5.880674 38 H 11.218137 11.004253 8.612771 7.405084 7.358897 39 H 13.434721 13.015311 10.614145 9.482870 9.297332 40 H 12.413085 11.377958 9.217101 8.392198 7.929524 41 H 9.946231 8.985036 6.792091 5.917254 5.504146 42 H 4.147776 2.668033 1.085340 2.173876 2.900694 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639930 3.738555 4.072444 3.649120 2.647986 22 C 3.121589 4.174625 4.698647 4.621205 3.882739 23 C 4.785884 5.661895 6.402822 6.682502 6.159561 24 C 4.870207 5.629379 6.069195 6.227919 5.781366 25 C 6.118857 6.704855 6.957890 7.136202 6.837808 26 C 7.170685 7.730475 8.093585 8.394621 8.130075 27 C 8.376596 8.835411 9.065516 9.361903 9.187248 28 C 8.673013 9.045932 9.053604 9.244680 9.142632 29 C 7.833373 8.193616 8.059628 8.123900 8.020943 30 C 6.530003 6.990598 6.953336 6.993764 6.790530 31 C 10.033595 10.335254 10.259511 10.452751 10.419138 32 H 5.683716 6.352588 7.050797 6.664119 5.818018 33 H 5.512093 6.108355 5.997771 4.906474 3.912804 34 H 1.081342 2.107606 3.395888 3.845487 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392222 4.390449 3.713420 2.720271 37 H 5.619682 6.445042 7.273500 7.654806 7.171870 38 H 7.207309 7.828949 8.374277 8.754169 8.438687 39 H 9.226027 9.678049 9.979011 10.341498 10.175451 40 H 8.335843 8.617444 8.306476 8.277381 8.240748 41 H 5.999204 6.448027 6.267594 6.160336 5.941900 42 H 4.300915 5.232547 5.251336 4.240190 2.941506 43 H 4.683035 5.874432 6.284339 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889918 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476427 5.511644 4.953710 3.761970 2.419841 30 C 5.118058 4.127549 3.772729 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049407 9.481287 10.915271 33 H 5.014018 6.460816 8.788441 8.611789 9.788549 34 H 2.958759 3.085239 4.333426 4.716015 6.054138 35 H 4.906553 5.345611 6.812943 6.394504 7.102568 36 H 1.084779 2.124170 4.474047 3.904579 4.934756 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853243 2.725609 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929791 6.143202 5.894755 4.629099 3.402293 41 H 4.454523 3.723689 4.037669 2.672581 2.142902 42 H 2.760803 4.149636 6.477903 6.206921 7.349208 43 H 3.054660 4.068436 6.032755 6.077622 7.347050 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929154 13.251452 13.649175 12.782021 11.406995 33 H 11.075716 12.195968 12.177656 11.026468 9.778890 34 H 6.963864 8.241717 8.708379 8.008028 6.685907 35 H 8.175139 9.033819 8.953220 7.989988 7.009630 36 H 6.265372 7.323526 7.298481 6.198999 4.910468 37 H 2.912972 4.248713 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386285 3.865441 3.390986 2.144413 1.082550 42 H 8.628814 9.735899 9.743115 8.636450 7.371684 43 H 8.471492 9.675030 9.898408 8.962390 7.650847 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464596 4.165145 0.000000 34 H 10.099724 5.614555 6.077585 0.000000 35 H 10.073728 8.081556 6.992003 4.187408 0.000000 36 H 8.612412 6.909140 4.890152 3.967739 5.156856 37 H 6.630015 9.733927 9.761041 5.041218 7.628324 38 H 4.579615 11.774444 11.296486 6.840817 8.508422 39 H 2.672859 14.056275 13.178018 9.011593 9.923333 40 H 2.673562 13.262164 11.200380 8.629408 8.180637 41 H 4.594748 10.787896 8.889015 6.301234 6.372902 42 H 11.045040 5.197813 2.576430 4.786305 6.235071 43 H 11.252549 4.795470 3.548611 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629238 2.244676 0.000000 39 H 8.327349 4.695984 2.451711 0.000000 40 H 6.507750 6.336549 4.950243 4.296534 0.000000 41 H 4.091415 4.788404 4.289005 4.949190 2.476574 42 H 2.498788 7.480619 8.879407 10.712772 8.882934 43 H 3.189326 6.905930 8.535976 10.559261 9.376711 41 42 43 41 H 0.000000 42 H 6.533397 0.000000 43 H 6.995708 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194849 0.0637211 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968563532 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000057 0.000043 -0.000029 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1735. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2025 713. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 0.000000117 -0.000000440 2 9 0.000000624 0.000001966 -0.000000411 3 9 0.000001465 -0.000000206 0.000000550 4 8 -0.000000612 -0.000000194 -0.000000118 5 1 -0.000000523 -0.000000082 -0.000000202 6 7 0.000000788 -0.000000420 0.000000475 7 7 -0.000000059 -0.000000383 0.000000043 8 7 0.000000333 -0.000000554 0.000000346 9 7 -0.000000224 -0.000000218 -0.000000044 10 7 -0.000000401 -0.000000294 -0.000000196 11 6 0.000000150 -0.000000185 0.000000157 12 6 0.000000808 -0.000000765 0.000000406 13 6 0.000000209 -0.000000907 0.000000329 14 6 -0.000000003 -0.000000005 0.000000147 15 6 0.000000443 0.000000045 -0.000000128 16 6 0.000000342 0.000000885 -0.000000106 17 6 0.000000586 0.000001442 -0.000000183 18 6 0.000001393 0.000001162 0.000000112 19 6 0.000001551 0.000000847 0.000000288 20 6 0.000001022 0.000000185 0.000000447 21 6 0.000000081 -0.000000375 0.000000320 22 6 -0.000000278 -0.000000089 -0.000000097 23 6 -0.000001173 0.000000173 -0.000000533 24 6 -0.000000702 -0.000000006 -0.000000272 25 6 -0.000000679 -0.000000055 -0.000000212 26 6 -0.000001112 0.000000095 -0.000000408 27 6 -0.000001063 0.000000143 -0.000000389 28 6 -0.000000565 -0.000000154 -0.000000106 29 6 -0.000000089 -0.000000351 0.000000142 30 6 -0.000000154 -0.000000245 0.000000073 31 6 -0.000000437 -0.000000188 -0.000000126 32 1 -0.000000018 0.000000035 -0.000000018 33 1 0.000001194 -0.000000930 0.000000745 34 1 -0.000000171 0.000000926 -0.000000372 35 1 0.000001593 0.000001601 0.000000067 36 1 0.000000370 -0.000000582 0.000000306 37 1 -0.000001636 0.000000299 -0.000000697 38 1 -0.000001574 0.000000238 -0.000000649 39 1 -0.000001451 0.000000173 -0.000000597 40 1 0.000000368 -0.000000490 0.000000280 41 1 0.000000271 -0.000000386 0.000000204 42 1 0.000000611 -0.000001025 0.000000541 43 1 -0.000000185 -0.000001240 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000032 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 110 DE= -4.64D-11 DEPred=-4.38D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00092 0.00214 0.00286 0.00418 0.00899 Eigenvalues --- 0.01136 0.01512 0.01558 0.01581 0.01827 Eigenvalues --- 0.01879 0.01973 0.02038 0.02063 0.02120 Eigenvalues --- 0.02147 0.02173 0.02184 0.02215 0.02218 Eigenvalues --- 0.02233 0.02238 0.02283 0.02344 0.02411 Eigenvalues --- 0.02460 0.02531 0.02601 0.02608 0.02800 Eigenvalues --- 0.03556 0.03683 0.04703 0.05263 0.05676 Eigenvalues --- 0.05875 0.05924 0.06623 0.06663 0.07451 Eigenvalues --- 0.08284 0.08408 0.09252 0.10610 0.12299 Eigenvalues --- 0.13325 0.14465 0.15787 0.15867 0.15932 Eigenvalues --- 0.15988 0.16002 0.16011 0.16040 0.16078 Eigenvalues --- 0.16902 0.17689 0.19774 0.20667 0.21150 Eigenvalues --- 0.22027 0.22531 0.22863 0.22947 0.23931 Eigenvalues --- 0.24075 0.24258 0.24337 0.24882 0.25016 Eigenvalues --- 0.25660 0.25860 0.26121 0.27120 0.28834 Eigenvalues --- 0.29326 0.29978 0.30446 0.31846 0.32583 Eigenvalues --- 0.33298 0.34312 0.34378 0.34958 0.35065 Eigenvalues --- 0.35241 0.35350 0.35387 0.35445 0.35474 Eigenvalues --- 0.35493 0.35635 0.35791 0.35856 0.36001 Eigenvalues --- 0.36174 0.36447 0.36822 0.41021 0.41875 Eigenvalues --- 0.42714 0.42820 0.45268 0.46149 0.46367 Eigenvalues --- 0.46845 0.47503 0.48401 0.49041 0.49691 Eigenvalues --- 0.51463 0.52024 0.52342 0.53073 0.53666 Eigenvalues --- 0.54994 0.56371 0.56887 0.59247 0.60667 Eigenvalues --- 0.64977 0.67738 1.31276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.36511631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77721 0.22279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 D92 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D94 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.637374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709334 5.285934 7.306051 2 9 0 -1.132015 7.888782 3.767518 3 9 0 3.824130 9.716026 3.925545 4 8 0 3.137195 5.681919 4.877139 5 1 0 3.382464 5.430044 3.960824 6 7 0 5.340640 7.387219 0.974996 7 7 0 4.515207 5.989799 2.530329 8 7 0 5.004573 7.109602 3.115727 9 7 0 2.011232 7.549455 8.469800 10 7 0 -0.426752 9.364338 15.448260 11 6 0 4.736977 6.207073 1.248173 12 6 0 5.486756 7.928394 2.170741 13 6 0 4.929781 7.268094 4.558641 14 6 0 3.523755 6.994313 5.055542 15 6 0 2.376773 8.047393 4.913043 16 6 0 1.038659 7.524831 4.553914 17 6 0 0.082888 8.355074 4.103155 18 6 0 0.275941 9.786767 4.206036 19 6 0 1.551933 10.216180 4.186385 20 6 0 2.586368 9.399777 4.374146 21 6 0 3.027486 7.622824 6.287176 22 6 0 2.277762 6.933946 7.357449 23 6 0 1.070691 5.488963 8.885067 24 6 0 1.324047 6.746129 9.352990 25 6 0 0.940340 7.292938 10.667591 26 6 0 0.255350 6.518259 11.610254 27 6 0 -0.098434 7.045793 12.839137 28 6 0 0.231075 8.369215 13.147874 29 6 0 0.915437 9.152990 12.215240 30 6 0 1.264208 8.615033 10.988333 31 6 0 -0.133019 8.920117 14.420706 32 1 0 4.453383 5.489539 0.491667 33 1 0 5.923042 8.890420 2.394964 34 1 0 0.834124 6.469446 4.670654 35 1 0 -0.580748 10.405319 4.467112 36 1 0 3.631568 8.428655 6.690250 37 1 0 0.555332 4.676030 9.373825 38 1 0 -0.006959 5.490359 11.388588 39 1 0 -0.628882 6.437777 13.562639 40 1 0 1.170587 10.178775 12.454917 41 1 0 1.794151 9.215700 10.260134 42 1 0 5.267063 8.269158 4.807788 43 1 0 5.591557 6.537598 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231567 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845207 4.932307 4.201361 0.000000 5 H 3.743083 5.144248 4.308823 0.981443 0.000000 6 N 7.595000 7.067178 4.053255 4.794782 4.071874 7 N 5.583535 6.085054 4.038437 2.738836 1.908598 8 N 5.634109 6.220102 2.973667 2.937338 2.483212 9 N 2.563002 5.666269 5.350783 4.202701 5.167498 10 N 9.353705 11.794676 12.286848 11.747788 12.725957 11 C 6.834691 6.604567 4.507145 4.000560 3.130009 12 C 6.900936 6.808773 3.006541 4.229855 3.724808 13 C 4.674238 6.144632 2.759646 2.414697 2.475884 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961191 16 C 3.610640 2.337243 3.599310 2.811522 3.198955 17 C 4.724774 1.343901 3.985051 4.132021 4.411719 18 C 5.649974 2.403536 3.559962 5.048458 5.356459 19 C 5.836473 3.577123 2.341170 4.852806 5.129214 20 C 5.127276 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042410 4.680725 2.908287 3.875455 23 C 1.715336 6.066330 7.074345 4.513442 5.440215 24 C 2.543732 6.207689 6.672921 4.945027 5.919849 25 C 3.989908 7.229156 7.722875 6.399288 7.376657 26 C 4.707320 8.081561 9.056305 7.371522 8.335276 27 C 6.081132 9.169144 10.097959 8.701888 9.672215 28 C 6.768956 9.491044 9.988759 9.169086 10.147505 29 C 6.299566 8.783751 8.803212 8.416191 9.385197 30 C 4.983998 7.642611 7.592652 7.032633 8.001065 31 C 8.198772 10.749514 11.244595 10.595277 11.573606 32 H 7.348952 6.905378 5.481849 4.582764 3.631179 33 H 7.407188 7.256791 2.725753 4.921039 4.569536 34 H 3.018610 2.587638 4.476115 2.442738 2.842227 35 H 6.285869 2.669511 4.491255 6.025092 6.380968 36 H 3.735088 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678293 8.109893 5.281857 6.153194 38 H 4.433346 8.068388 9.393110 7.233351 8.164772 39 H 6.777823 9.914785 11.110798 9.496977 10.454725 40 H 7.123268 9.274532 8.944586 9.028398 9.979602 41 H 4.916997 7.244116 6.670694 6.577842 7.518991 42 H 5.272417 6.494232 2.225721 3.351859 3.511358 43 H 4.670720 6.973357 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149769 0.000000 10 N 15.705004 14.236692 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605616 13 C 3.609086 2.433096 1.453518 4.888175 12.315457 14 C 4.484004 2.892874 2.443153 3.775323 11.368030 15 C 4.972780 3.805774 3.318905 3.609997 10.981115 16 C 5.597734 4.305532 4.239018 4.034931 11.145312 17 C 6.194035 5.264385 5.171962 4.840983 11.401305 18 C 6.469051 5.932649 5.542197 5.118250 11.272082 19 C 5.715798 5.420868 4.766326 5.066559 11.466065 20 C 4.815664 4.329899 3.560370 4.530878 11.476765 21 C 5.798745 4.358208 3.772315 2.408735 9.944350 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187223 7.245566 7.168486 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578010 2.458231 5.386504 26 C 11.820489 10.043440 9.749964 3.742852 4.826564 27 C 13.055954 11.343382 10.981323 4.878061 3.505847 28 C 13.238237 11.693915 11.181095 5.072016 2.591290 29 C 12.208335 10.805628 10.183202 4.219053 3.506930 30 C 10.880797 9.433911 8.845032 2.834874 4.828224 31 C 14.597870 13.098619 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348746 14.523533 34 H 5.899905 4.285023 4.496692 4.121348 11.230627 35 H 7.507772 7.015461 6.624485 5.558402 11.031453 36 H 6.055547 4.902426 4.049971 2.562279 9.697845 37 H 10.039424 8.014988 8.054925 3.345665 7.735856 38 H 11.859080 9.958322 9.807020 4.102718 5.627155 39 H 13.963716 12.180894 11.888025 5.843205 3.487289 40 H 12.528795 11.279691 10.551765 4.847800 3.489255 41 H 10.106172 8.806841 8.110796 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117697 43 H 4.151313 2.776756 2.082976 5.066568 12.358658 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731660 4.148056 2.692723 1.563602 0.000000 16 C 5.132442 5.062405 3.899586 2.590132 1.480741 17 C 5.867314 5.754830 4.988122 3.820769 2.452039 18 C 6.439255 5.894791 5.303421 4.366664 2.817584 19 C 5.903435 4.977914 4.498850 3.876074 2.431467 20 C 4.958849 3.928385 3.173278 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625657 6.179685 3.870166 2.618190 2.687878 23 C 8.501735 8.398490 6.064310 4.790498 4.901877 24 C 8.810603 8.385141 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296268 6.185330 5.978910 26 C 11.294005 10.883956 8.493398 7.339847 7.189668 27 C 12.587100 12.074270 9.690149 8.585293 8.363780 28 C 12.906622 12.178421 9.852168 8.844090 8.515869 29 C 11.981617 11.103537 8.848237 7.919879 7.528607 30 C 10.617397 9.800577 7.522740 6.552122 6.202352 31 C 14.303604 13.513956 11.208097 10.236553 9.871999 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053452 4.430287 34 H 5.197545 5.479514 4.174302 2.767262 2.220008 35 H 7.501002 6.944284 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752457 2.177437 2.208696 37 H 9.265877 9.315644 7.002900 5.730056 5.880673 38 H 11.218138 11.004255 8.612777 7.405086 7.358892 39 H 13.434721 13.015310 10.614148 9.482870 9.297330 40 H 12.413084 11.377952 9.217091 8.392195 7.929535 41 H 9.946230 8.985030 6.792081 5.917252 5.504159 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649120 2.647986 22 C 3.121591 4.174627 4.698647 4.621205 3.882738 23 C 4.785883 5.661894 6.402819 6.682499 6.159558 24 C 4.870211 5.629383 6.069197 6.227921 5.781366 25 C 6.118864 6.704863 6.957896 7.136205 6.837809 26 C 7.170683 7.730471 8.093579 8.394616 8.130071 27 C 8.376597 8.835411 9.065514 9.361900 9.187245 28 C 8.673023 9.045944 9.053615 9.244686 9.142634 29 C 7.833390 8.193640 8.059651 8.123915 8.020951 30 C 6.530020 6.990620 6.953358 6.993780 6.790538 31 C 10.033605 10.335267 10.259523 10.452758 10.419141 32 H 5.683714 6.352587 7.050796 6.664120 5.818020 33 H 5.512087 6.108348 5.997764 4.906468 3.912799 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392221 4.390447 3.713418 2.720268 37 H 5.619681 6.445039 7.273496 7.654803 7.171867 38 H 7.207299 7.828934 8.374259 8.754156 8.438678 39 H 9.226023 9.678042 9.979002 10.341490 10.175445 40 H 8.335866 8.617476 8.306509 8.277405 8.240760 41 H 5.999229 6.448061 6.267630 6.160361 5.941914 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511644 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014016 6.460814 8.788440 8.611786 9.788546 34 H 2.958760 3.085242 4.333427 4.716021 6.054145 35 H 4.906553 5.345611 6.812939 6.394507 7.102575 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143201 5.894755 4.629099 3.402293 41 H 4.454522 3.723689 4.037669 2.672581 2.142902 42 H 2.760804 4.149636 6.477904 6.206920 7.349206 43 H 3.054661 4.068436 6.032757 6.077621 7.347047 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649175 12.782022 11.406996 33 H 11.075715 12.195965 12.177652 11.026462 9.778884 34 H 6.963865 8.241720 8.708389 8.008045 6.685924 35 H 8.175132 9.033817 8.953234 7.990017 7.009658 36 H 6.265373 7.323526 7.298478 6.198994 4.910463 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628816 9.735900 9.743111 8.636443 7.371677 43 H 8.471497 9.675032 9.898403 8.962379 7.650836 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099736 5.614552 6.077579 0.000000 35 H 10.073744 8.081555 6.991995 4.187408 0.000000 36 H 8.612409 6.909140 4.890150 3.967740 5.156854 37 H 6.630016 9.733927 9.761040 5.041218 7.628320 38 H 4.579614 11.774445 11.296486 6.840809 8.508401 39 H 2.672859 14.056276 13.178017 9.011592 9.923322 40 H 2.673562 13.262165 11.200372 8.629430 8.180679 41 H 4.594748 10.787898 8.889007 6.301257 6.372946 42 H 11.045036 5.197813 2.576430 4.786305 6.235073 43 H 11.252543 4.795469 3.548614 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629241 2.244677 0.000000 39 H 8.327350 4.695985 2.451711 0.000000 40 H 6.507743 6.336549 4.950243 4.296534 0.000000 41 H 4.091407 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879412 10.712775 8.882923 43 H 3.189329 6.905932 8.535987 10.559267 9.376695 41 42 43 41 H 0.000000 42 H 6.533386 0.000000 43 H 6.995691 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967899321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000009 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2843 2036. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001061 0.000000124 -0.000000436 2 9 0.000000660 0.000001992 -0.000000384 3 9 0.000001443 -0.000000256 0.000000544 4 8 -0.000000564 -0.000000157 -0.000000157 5 1 -0.000000538 -0.000000039 -0.000000173 6 7 0.000000704 -0.000000507 0.000000642 7 7 -0.000000200 -0.000000498 0.000000063 8 7 0.000000383 -0.000000537 0.000000438 9 7 -0.000000248 -0.000000208 -0.000000073 10 7 -0.000000438 -0.000000206 -0.000000021 11 6 0.000000286 -0.000000049 -0.000000029 12 6 0.000000842 -0.000000708 0.000000215 13 6 0.000000213 -0.000000853 0.000000382 14 6 -0.000000012 -0.000000336 0.000000091 15 6 0.000000568 0.000000255 0.000000177 16 6 0.000000256 0.000000820 -0.000000190 17 6 0.000000566 0.000001358 -0.000000234 18 6 0.000001513 0.000001401 0.000000091 19 6 0.000001502 0.000000487 0.000000387 20 6 0.000000975 0.000000419 0.000000286 21 6 0.000000097 -0.000000277 0.000000175 22 6 -0.000000356 -0.000000079 -0.000000062 23 6 -0.000001212 0.000000154 -0.000000477 24 6 -0.000000699 -0.000000014 -0.000000271 25 6 -0.000000664 -0.000000079 -0.000000211 26 6 -0.000001127 0.000000077 -0.000000426 27 6 -0.000001072 -0.000000028 -0.000000428 28 6 -0.000000521 -0.000000146 -0.000000169 29 6 -0.000000046 -0.000000284 0.000000018 30 6 -0.000000128 -0.000000233 0.000000047 31 6 -0.000000474 -0.000000206 -0.000000111 32 1 -0.000000032 0.000000025 0.000000026 33 1 0.000001212 -0.000000953 0.000000766 34 1 -0.000000175 0.000000907 -0.000000360 35 1 0.000001567 0.000001590 0.000000076 36 1 0.000000403 -0.000000612 0.000000331 37 1 -0.000001631 0.000000311 -0.000000689 38 1 -0.000001528 0.000000233 -0.000000632 39 1 -0.000001426 0.000000154 -0.000000562 40 1 0.000000335 -0.000000447 0.000000274 41 1 0.000000223 -0.000000379 0.000000206 42 1 0.000000605 -0.000000995 0.000000542 43 1 -0.000000200 -0.000001223 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000043 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 111 DE= 9.09D-13 DEPred=-5.64D-12 R=-1.61D-01 Trust test=-1.61D-01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00071 0.00219 0.00239 0.00428 0.00859 Eigenvalues --- 0.01172 0.01483 0.01550 0.01578 0.01828 Eigenvalues --- 0.01884 0.01972 0.02023 0.02067 0.02120 Eigenvalues --- 0.02144 0.02171 0.02184 0.02208 0.02215 Eigenvalues --- 0.02233 0.02239 0.02273 0.02345 0.02396 Eigenvalues --- 0.02470 0.02531 0.02593 0.02608 0.02801 Eigenvalues --- 0.03557 0.03672 0.05117 0.05285 0.05685 Eigenvalues --- 0.05876 0.05979 0.06644 0.06666 0.07461 Eigenvalues --- 0.08224 0.08471 0.09270 0.10593 0.12377 Eigenvalues --- 0.13311 0.14624 0.15797 0.15882 0.15963 Eigenvalues --- 0.15990 0.16002 0.16011 0.16042 0.16082 Eigenvalues --- 0.16919 0.17678 0.19772 0.20680 0.21148 Eigenvalues --- 0.22047 0.22486 0.22880 0.23042 0.23979 Eigenvalues --- 0.24130 0.24302 0.24336 0.24895 0.25015 Eigenvalues --- 0.25695 0.25860 0.26190 0.27456 0.28887 Eigenvalues --- 0.29493 0.30200 0.30505 0.31910 0.32553 Eigenvalues --- 0.33305 0.34346 0.34394 0.34975 0.35069 Eigenvalues --- 0.35253 0.35352 0.35382 0.35456 0.35474 Eigenvalues --- 0.35516 0.35651 0.35782 0.35866 0.35998 Eigenvalues --- 0.36200 0.36566 0.36918 0.41168 0.42500 Eigenvalues --- 0.42752 0.42856 0.45372 0.46153 0.46473 Eigenvalues --- 0.46878 0.47638 0.48418 0.49244 0.49833 Eigenvalues --- 0.51477 0.51981 0.52569 0.53248 0.53719 Eigenvalues --- 0.55539 0.56376 0.57333 0.59286 0.60746 Eigenvalues --- 0.64986 0.67998 1.35383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.26273305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35576 0.64424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 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3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.275777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709338 5.285932 7.306052 2 9 0 -1.132016 7.888792 3.767528 3 9 0 3.824135 9.716023 3.925543 4 8 0 3.137192 5.681917 4.877137 5 1 0 3.382459 5.430044 3.960821 6 7 0 5.340641 7.387217 0.974994 7 7 0 4.515200 5.989800 2.530325 8 7 0 5.004571 7.109599 3.115724 9 7 0 2.011233 7.549453 8.469799 10 7 0 -0.426762 9.364341 15.448254 11 6 0 4.736972 6.207074 1.248169 12 6 0 5.486759 7.928390 2.170740 13 6 0 4.929782 7.268090 4.558639 14 6 0 3.523756 6.994311 5.055541 15 6 0 2.376776 8.047393 4.913045 16 6 0 1.038659 7.524835 4.553918 17 6 0 0.082890 8.355081 4.103162 18 6 0 0.275946 9.786774 4.206045 19 6 0 1.551939 10.216183 4.186391 20 6 0 2.586373 9.399777 4.374148 21 6 0 3.027490 7.622822 6.287176 22 6 0 2.277765 6.933944 7.357449 23 6 0 1.070694 5.488960 8.885068 24 6 0 1.324049 6.746127 9.352990 25 6 0 0.940340 7.292937 10.667590 26 6 0 0.255362 6.518253 11.610259 27 6 0 -0.098424 7.045789 12.839140 28 6 0 0.231070 8.369216 13.147871 29 6 0 0.915420 9.152996 12.215231 30 6 0 1.264193 8.615037 10.988326 31 6 0 -0.133027 8.920119 14.420701 32 1 0 4.453374 5.489543 0.491662 33 1 0 5.923051 8.890414 2.394964 34 1 0 0.834122 6.469451 4.670658 35 1 0 -0.580740 10.405328 4.467125 36 1 0 3.631574 8.428650 6.690251 37 1 0 0.555335 4.676029 9.373826 38 1 0 -0.006934 5.490350 11.388598 39 1 0 -0.628862 6.437769 13.562647 40 1 0 1.170558 10.178784 12.454903 41 1 0 1.794127 9.215707 10.260122 42 1 0 5.267066 8.269153 4.807787 43 1 0 5.591557 6.537592 5.030678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231570 0.000000 3 F 5.960362 5.284616 0.000000 4 O 2.845207 4.932308 4.201361 0.000000 5 H 3.743083 5.144249 4.308822 0.981443 0.000000 6 N 7.595002 7.067185 4.053254 4.794783 4.071875 7 N 5.583535 6.085054 4.038433 2.738836 1.908598 8 N 5.634108 6.220104 2.973665 2.937338 2.483212 9 N 2.563002 5.666262 5.350785 4.202701 5.167499 10 N 9.353705 11.794660 12.286850 11.747789 12.725957 11 C 6.834692 6.604571 4.507141 4.000561 3.130010 12 C 6.900937 6.808780 3.006541 4.229857 3.724809 13 C 4.674237 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714516 3.694453 2.419573 2.484954 2.961190 16 C 3.610643 2.337243 3.599310 2.811522 3.198955 17 C 4.724777 1.343901 3.985050 4.132022 4.411719 18 C 5.649977 2.403536 3.559962 5.048459 5.356459 19 C 5.836475 3.577123 2.341170 4.852806 5.129212 20 C 5.127278 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042408 4.680727 2.908288 3.875455 23 C 1.715336 6.066329 7.074347 4.513442 5.440215 24 C 2.543732 6.207683 6.672922 4.945027 5.919849 25 C 3.989908 7.229147 7.722876 6.399289 7.376657 26 C 4.707319 8.081560 9.056308 7.371522 8.335276 27 C 6.081132 9.169139 10.097962 8.701888 9.672215 28 C 6.768956 9.491029 9.988760 9.169087 10.147505 29 C 6.299566 8.783729 8.803212 8.416192 9.385198 30 C 4.983998 7.642589 7.592652 7.032634 8.001066 31 C 8.198772 10.749498 11.244596 10.595278 11.573606 32 H 7.348952 6.905380 5.481844 4.582764 3.631179 33 H 7.407189 7.256799 2.725757 4.921040 4.569538 34 H 3.018613 2.587638 4.476115 2.442739 2.842228 35 H 6.285872 2.669511 4.491255 6.025092 6.380967 36 H 3.735088 5.614761 3.055818 3.328113 4.062448 37 H 2.445280 6.678292 8.109894 5.281857 6.153194 38 H 4.433346 8.068398 9.393114 7.233350 8.164772 39 H 6.777823 9.914786 11.110801 9.496977 10.454725 40 H 7.123268 9.274502 8.944585 9.028400 9.979603 41 H 4.916997 7.244087 6.670693 6.577844 7.518992 42 H 5.272415 6.494232 2.225722 3.351859 3.511358 43 H 4.670718 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149769 0.000000 10 N 15.705006 14.236692 13.662889 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204237 14.605618 13 C 3.609086 2.433097 1.453518 4.888176 12.315460 14 C 4.484006 2.892874 2.443153 3.775324 11.368031 15 C 4.972783 3.805772 3.318905 3.609996 10.981112 16 C 5.597739 4.305531 4.239019 4.034926 11.145304 17 C 6.194041 5.264384 5.171964 4.840978 11.401292 18 C 6.469056 5.932648 5.542198 5.118245 11.272069 19 C 5.715801 5.420866 4.766326 5.066555 11.466056 20 C 4.815666 4.329896 3.560369 4.530876 11.476762 21 C 5.798746 4.358207 3.772315 2.408735 9.944350 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245565 7.168486 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578011 2.458231 5.386504 26 C 11.820491 10.043439 9.749964 3.742852 4.826564 27 C 13.055955 11.343382 10.981323 4.878061 3.505847 28 C 13.238238 11.693915 11.181096 5.072016 2.591290 29 C 12.208336 10.805629 10.183204 4.219054 3.506930 30 C 10.880798 9.433911 8.845034 2.834874 4.828224 31 C 14.597872 13.098619 12.548920 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348749 14.523536 34 H 5.899910 4.285023 4.496694 4.121343 11.230619 35 H 7.507777 7.015460 6.624486 5.558394 11.031436 36 H 6.055547 4.902425 4.049971 2.562280 9.697846 37 H 10.039426 8.014988 8.054925 3.345665 7.735856 38 H 11.859081 9.958321 9.807018 4.102718 5.627155 39 H 13.963718 12.180894 11.888024 5.843205 3.487289 40 H 12.528796 11.279692 10.551768 4.847800 3.489255 41 H 10.106173 8.806843 8.110799 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952651 12.117700 43 H 4.151312 2.776758 2.082976 5.066570 12.358664 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516172 0.000000 15 C 4.731660 4.148059 2.692723 1.563602 0.000000 16 C 5.132444 5.062409 3.899586 2.590132 1.480741 17 C 5.867316 5.754835 4.988123 3.820770 2.452039 18 C 6.439256 5.894797 5.303421 4.366664 2.817584 19 C 5.903434 4.977917 4.498849 3.876073 2.431467 20 C 4.958848 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501735 8.398491 6.064309 4.790498 4.901877 24 C 8.810604 8.385143 6.021591 4.834085 4.744960 25 C 10.213667 9.657650 7.296270 6.185330 5.978908 26 C 11.294005 10.883957 8.493397 7.339847 7.189669 27 C 12.587101 12.074272 9.690149 8.585293 8.363780 28 C 12.906622 12.178423 9.852171 8.844091 8.515866 29 C 11.981617 11.103540 8.848241 7.919880 7.528601 30 C 10.617397 9.800580 7.522744 6.552123 6.202346 31 C 14.303604 13.513959 11.208100 10.236553 9.871995 32 H 1.080547 3.136106 4.464358 4.894641 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197548 5.479519 4.174302 2.767262 2.220008 35 H 7.501004 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265877 9.315646 7.002899 5.730056 5.880673 38 H 11.218139 11.004255 8.612774 7.405085 7.358895 39 H 13.434722 13.015311 10.614147 9.482870 9.297331 40 H 12.413084 11.377956 9.217098 8.392197 7.929528 41 H 9.946231 8.985034 6.792088 5.917253 5.504151 42 H 4.147776 2.668034 1.085340 2.173876 2.900695 43 H 3.891905 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072442 3.649119 2.647986 22 C 3.121590 4.174625 4.698645 4.621204 3.882738 23 C 4.785883 5.661893 6.402818 6.682499 6.159559 24 C 4.870208 5.629378 6.069192 6.227918 5.781365 25 C 6.118859 6.704855 6.957889 7.136201 6.837807 26 C 7.170683 7.730471 8.093580 8.394617 8.130073 27 C 8.376595 8.835408 9.065511 9.361900 9.187246 28 C 8.673015 9.045933 9.053603 9.244679 9.142631 29 C 7.833378 8.193621 8.059632 8.123902 8.020945 30 C 6.530008 6.990603 6.953340 6.993767 6.790531 31 C 10.033597 10.335255 10.259511 10.452750 10.419138 32 H 5.683715 6.352588 7.050797 6.664119 5.818018 33 H 5.512093 6.108355 5.997771 4.906475 3.912804 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392220 4.390446 3.713417 2.720269 37 H 5.619681 6.445039 7.273495 7.654803 7.171868 38 H 7.207305 7.828942 8.374267 8.754163 8.438683 39 H 9.226025 9.678043 9.979004 10.341493 10.175448 40 H 8.335850 8.617452 8.306483 8.277387 8.240751 41 H 5.999212 6.448036 6.267603 6.160342 5.941904 42 H 4.300916 5.232548 5.251337 4.240191 2.941507 43 H 4.683036 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476427 5.511644 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772729 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014018 6.460816 8.788441 8.611789 9.788548 34 H 2.958760 3.085240 4.333426 4.716017 6.054140 35 H 4.906552 5.345609 6.812938 6.394502 7.102565 36 H 1.084779 2.124170 4.474047 3.904578 4.934755 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143201 5.894755 4.629099 3.402293 41 H 4.454522 3.723689 4.037669 2.672581 2.142902 42 H 2.760804 4.149636 6.477903 6.206920 7.349207 43 H 3.054660 4.068437 6.032757 6.077622 7.347050 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649175 12.782021 11.406995 33 H 11.075716 12.195967 12.177655 11.026466 9.778888 34 H 6.963864 8.241718 8.708382 8.008034 6.685913 35 H 8.175132 9.033813 8.953219 7.989993 7.009635 36 H 6.265372 7.323526 7.298479 6.198997 4.910466 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628815 9.735900 9.743113 8.636447 7.371681 43 H 8.471495 9.675032 9.898408 8.962388 7.650844 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099728 5.614553 6.077585 0.000000 35 H 10.073727 8.081556 6.992003 4.187408 0.000000 36 H 8.612411 6.909140 4.890151 3.967739 5.156853 37 H 6.630015 9.733928 9.761041 5.041218 7.628319 38 H 4.579614 11.774445 11.296486 6.840814 8.508411 39 H 2.672859 14.056276 13.178018 9.011592 9.923324 40 H 2.673562 13.262164 11.200377 8.629416 8.180646 41 H 4.594748 10.787897 8.889012 6.301242 6.372913 42 H 11.045039 5.197813 2.576430 4.786306 6.235072 43 H 11.252548 4.795470 3.548611 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629239 2.244677 0.000000 39 H 8.327349 4.695985 2.451711 0.000000 40 H 6.507747 6.336549 4.950243 4.296534 0.000000 41 H 4.091412 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480619 8.879409 10.712773 8.882930 43 H 3.189329 6.905931 8.535981 10.559265 9.376706 41 42 43 41 H 0.000000 42 H 6.533393 0.000000 43 H 6.995703 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194848 0.0637211 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968769633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000005 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2765 155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2220 164. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 0.000000166 -0.000000436 2 9 0.000000557 0.000001942 -0.000000428 3 9 0.000001347 -0.000000252 0.000000589 4 8 -0.000000585 -0.000000101 -0.000000162 5 1 -0.000000525 -0.000000068 -0.000000174 6 7 0.000000730 -0.000000439 0.000000400 7 7 -0.000000033 -0.000000319 0.000000080 8 7 0.000000364 -0.000000634 0.000000310 9 7 -0.000000211 -0.000000192 -0.000000037 10 7 -0.000000419 -0.000000217 -0.000000029 11 6 0.000000182 -0.000000258 0.000000122 12 6 0.000000766 -0.000000686 0.000000583 13 6 0.000000162 -0.000000848 0.000000318 14 6 0.000000042 -0.000000205 0.000000102 15 6 0.000000413 0.000000197 0.000000065 16 6 0.000000320 0.000000880 -0.000000166 17 6 0.000000773 0.000001410 -0.000000155 18 6 0.000001308 0.000001195 0.000000072 19 6 0.000001563 0.000000764 0.000000313 20 6 0.000001181 0.000000181 0.000000403 21 6 0.000000095 -0.000000319 0.000000174 22 6 -0.000000339 -0.000000116 -0.000000118 23 6 -0.000001218 0.000000147 -0.000000483 24 6 -0.000000722 -0.000000023 -0.000000257 25 6 -0.000000655 -0.000000063 -0.000000220 26 6 -0.000001189 0.000000083 -0.000000433 27 6 -0.000001092 0.000000107 -0.000000404 28 6 -0.000000534 -0.000000135 -0.000000102 29 6 -0.000000050 -0.000000353 0.000000138 30 6 -0.000000084 -0.000000247 0.000000062 31 6 -0.000000448 -0.000000256 -0.000000244 32 1 -0.000000017 0.000000017 -0.000000025 33 1 0.000001207 -0.000000928 0.000000733 34 1 -0.000000171 0.000000961 -0.000000372 35 1 0.000001585 0.000001608 0.000000067 36 1 0.000000396 -0.000000609 0.000000320 37 1 -0.000001628 0.000000306 -0.000000697 38 1 -0.000001591 0.000000243 -0.000000665 39 1 -0.000001471 0.000000167 -0.000000604 40 1 0.000000398 -0.000000475 0.000000282 41 1 0.000000276 -0.000000388 0.000000217 42 1 0.000000604 -0.000001037 0.000000545 43 1 -0.000000212 -0.000001204 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000647 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 0.000000051 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 112 DE= 5.91D-11 DEPred=-8.28D-12 R=-7.14D+00 Trust test=-7.14D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00060 0.00240 0.00348 0.00452 0.00903 Eigenvalues --- 0.01150 0.01506 0.01550 0.01599 0.01827 Eigenvalues --- 0.01881 0.01972 0.02022 0.02068 0.02119 Eigenvalues --- 0.02144 0.02172 0.02183 0.02197 0.02215 Eigenvalues --- 0.02233 0.02238 0.02279 0.02344 0.02430 Eigenvalues --- 0.02462 0.02533 0.02599 0.02613 0.02811 Eigenvalues --- 0.03567 0.03711 0.04399 0.05310 0.05656 Eigenvalues --- 0.05871 0.05920 0.06571 0.06654 0.07465 Eigenvalues --- 0.08276 0.08388 0.09240 0.10491 0.12314 Eigenvalues --- 0.13263 0.14235 0.15796 0.15871 0.15958 Eigenvalues --- 0.15999 0.16006 0.16011 0.16044 0.16071 Eigenvalues --- 0.16726 0.17731 0.19796 0.20654 0.21128 Eigenvalues --- 0.22062 0.22492 0.22895 0.22989 0.24017 Eigenvalues --- 0.24132 0.24332 0.24378 0.24878 0.25013 Eigenvalues --- 0.25644 0.25858 0.26275 0.27225 0.28788 Eigenvalues --- 0.29427 0.30003 0.30583 0.31835 0.32687 Eigenvalues --- 0.33310 0.34312 0.34388 0.34966 0.35003 Eigenvalues --- 0.35243 0.35353 0.35384 0.35471 0.35474 Eigenvalues --- 0.35509 0.35664 0.35776 0.35855 0.35995 Eigenvalues --- 0.36166 0.36400 0.36869 0.41077 0.42629 Eigenvalues --- 0.42781 0.43729 0.45306 0.46176 0.46564 Eigenvalues --- 0.46846 0.47611 0.48403 0.49473 0.49774 Eigenvalues --- 0.51464 0.51939 0.52442 0.52986 0.54165 Eigenvalues --- 0.54996 0.56372 0.57997 0.59269 0.61188 Eigenvalues --- 0.64957 0.67759 1.27070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.86769921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33811 0.66189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 0.00000 -0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 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D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.814921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709335 5.285934 7.306051 2 9 0 -1.132016 7.888786 3.767522 3 9 0 3.824131 9.716024 3.925541 4 8 0 3.137193 5.681918 4.877138 5 1 0 3.382462 5.430044 3.960823 6 7 0 5.340642 7.387218 0.974996 7 7 0 4.515204 5.989800 2.530328 8 7 0 5.004573 7.109601 3.115726 9 7 0 2.011232 7.549455 8.469799 10 7 0 -0.426755 9.364339 15.448258 11 6 0 4.736976 6.207074 1.248172 12 6 0 5.486759 7.928392 2.170741 13 6 0 4.929781 7.268093 4.558640 14 6 0 3.523755 6.994312 5.055541 15 6 0 2.376774 8.047393 4.913043 16 6 0 1.038658 7.524833 4.553915 17 6 0 0.082888 8.355077 4.103157 18 6 0 0.275942 9.786770 4.206039 19 6 0 1.551934 10.216181 4.186387 20 6 0 2.586370 9.399777 4.374146 21 6 0 3.027487 7.622824 6.287176 22 6 0 2.277763 6.933946 7.357449 23 6 0 1.070692 5.488962 8.885068 24 6 0 1.324048 6.746129 9.352990 25 6 0 0.940340 7.292938 10.667591 26 6 0 0.255355 6.518257 11.610256 27 6 0 -0.098430 7.045791 12.839138 28 6 0 0.231074 8.369215 13.147873 29 6 0 0.915431 9.152992 12.215237 30 6 0 1.264202 8.615034 10.988330 31 6 0 -0.133021 8.920118 14.420705 32 1 0 4.453381 5.489540 0.491665 33 1 0 5.923048 8.890417 2.394965 34 1 0 0.834123 6.469448 4.670655 35 1 0 -0.580745 10.405323 4.467119 36 1 0 3.631569 8.428653 6.690250 37 1 0 0.555333 4.676030 9.373825 38 1 0 -0.006950 5.490356 11.388592 39 1 0 -0.628874 6.437774 13.562642 40 1 0 1.170576 10.178778 12.454912 41 1 0 1.794142 9.215703 10.260130 42 1 0 5.267064 8.269157 4.807788 43 1 0 5.591556 6.537597 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231568 0.000000 3 F 5.960362 5.284616 0.000000 4 O 2.845207 4.932308 4.201361 0.000000 5 H 3.743083 5.144249 4.308822 0.981443 0.000000 6 N 7.595001 7.067183 4.053254 4.794783 4.071874 7 N 5.583535 6.085055 4.038434 2.738836 1.908598 8 N 5.634109 6.220104 2.973666 2.937338 2.483212 9 N 2.563002 5.666266 5.350786 4.202701 5.167498 10 N 9.353705 11.794671 12.286851 11.747788 12.725957 11 C 6.834692 6.604570 4.507142 4.000561 3.130010 12 C 6.900937 6.808778 3.006541 4.229856 3.724809 13 C 4.674237 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714515 3.694453 2.419573 2.484954 2.961191 16 C 3.610641 2.337243 3.599310 2.811522 3.198955 17 C 4.724775 1.343901 3.985050 4.132022 4.411719 18 C 5.649975 2.403536 3.559962 5.048459 5.356460 19 C 5.836473 3.577123 2.341170 4.852806 5.129213 20 C 5.127277 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042409 4.680727 2.908288 3.875455 23 C 1.715336 6.066330 7.074347 4.513442 5.440215 24 C 2.543732 6.207687 6.672923 4.945027 5.919849 25 C 3.989908 7.229153 7.722877 6.399289 7.376657 26 C 4.707319 8.081561 9.056308 7.371522 8.335276 27 C 6.081132 9.169142 10.097962 8.701888 9.672215 28 C 6.768956 9.491039 9.988761 9.169087 10.147505 29 C 6.299566 8.783743 8.803215 8.416191 9.385197 30 C 4.983998 7.642603 7.592655 7.032634 8.001065 31 C 8.198772 10.749509 11.244597 10.595277 11.573606 32 H 7.348952 6.905380 5.481845 4.582764 3.631179 33 H 7.407189 7.256797 2.725756 4.921040 4.569537 34 H 3.018612 2.587638 4.476115 2.442739 2.842227 35 H 6.285869 2.669511 4.491255 6.025092 6.380968 36 H 3.735088 5.614761 3.055818 3.328113 4.062448 37 H 2.445280 6.678293 8.109894 5.281857 6.153194 38 H 4.433346 8.068392 9.393113 7.233351 8.164772 39 H 6.777823 9.914786 11.110801 9.496977 10.454725 40 H 7.123268 9.274521 8.944588 9.028399 9.979602 41 H 4.916997 7.244106 6.670696 6.577843 7.518992 42 H 5.272416 6.494233 2.225722 3.351859 3.511358 43 H 4.670719 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149769 0.000000 10 N 15.705005 14.236692 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605617 13 C 3.609086 2.433097 1.453518 4.888175 12.315458 14 C 4.484005 2.892874 2.443153 3.775323 11.368030 15 C 4.972782 3.805773 3.318905 3.609997 10.981114 16 C 5.597737 4.305531 4.239019 4.034929 11.145310 17 C 6.194040 5.264385 5.171964 4.840981 11.401301 18 C 6.469055 5.932649 5.542198 5.118248 11.272077 19 C 5.715800 5.420867 4.766326 5.066557 11.466062 20 C 4.815666 4.329898 3.560370 4.530878 11.476765 21 C 5.798746 4.358208 3.772315 2.408735 9.944350 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168486 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820490 10.043440 9.749964 3.742852 4.826564 27 C 13.055955 11.343382 10.981323 4.878061 3.505847 28 C 13.238238 11.693915 11.181095 5.072016 2.591290 29 C 12.208336 10.805629 10.183203 4.219054 3.506930 30 C 10.880798 9.433911 8.845033 2.834874 4.828224 31 C 14.597871 13.098619 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348748 14.523535 34 H 5.899908 4.285023 4.496693 4.121347 11.230625 35 H 7.507776 7.015461 6.624486 5.558397 11.031445 36 H 6.055547 4.902425 4.049971 2.562280 9.697845 37 H 10.039425 8.014988 8.054925 3.345665 7.735856 38 H 11.859081 9.958321 9.807019 4.102718 5.627155 39 H 13.963717 12.180894 11.888025 5.843205 3.487289 40 H 12.528796 11.279691 10.551766 4.847800 3.489255 41 H 10.106173 8.806842 8.110797 2.455360 5.645454 42 H 3.933640 3.308714 2.067981 4.952650 12.117698 43 H 4.151312 2.776757 2.082976 5.066568 12.358659 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612196 1.516172 0.000000 15 C 4.731661 4.148059 2.692723 1.563602 0.000000 16 C 5.132444 5.062408 3.899586 2.590132 1.480741 17 C 5.867316 5.754834 4.988123 3.820770 2.452039 18 C 6.439257 5.894796 5.303421 4.366664 2.817584 19 C 5.903435 4.977917 4.498849 3.876073 2.431467 20 C 4.958849 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501735 8.398491 6.064310 4.790498 4.901877 24 C 8.810604 8.385142 6.021590 4.834085 4.744960 25 C 10.213667 9.657649 7.296268 6.185330 5.978910 26 C 11.294005 10.883957 8.493397 7.339847 7.189669 27 C 12.587101 12.074271 9.690148 8.585293 8.363781 28 C 12.906622 12.178423 9.852169 8.844090 8.515868 29 C 11.981617 11.103539 8.848238 7.919879 7.528605 30 C 10.617397 9.800579 7.522741 6.552122 6.202350 31 C 14.303604 13.513958 11.208098 10.236553 9.871998 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053454 4.430290 34 H 5.197547 5.479517 4.174302 2.767262 2.220008 35 H 7.501005 6.944288 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265877 9.315645 7.002899 5.730056 5.880673 38 H 11.218139 11.004255 8.612775 7.405085 7.358893 39 H 13.434722 13.015311 10.614147 9.482870 9.297331 40 H 12.413084 11.377954 9.217093 8.392196 7.929533 41 H 9.946231 8.985032 6.792083 5.917252 5.504157 42 H 4.147776 2.668034 1.085340 2.173876 2.900695 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121591 4.174626 4.698646 4.621204 3.882739 23 C 4.785883 5.661893 6.402819 6.682499 6.159559 24 C 4.870210 5.629381 6.069195 6.227919 5.781366 25 C 6.118862 6.704860 6.957893 7.136203 6.837809 26 C 7.170684 7.730471 8.093579 8.394617 8.130072 27 C 8.376597 8.835410 9.065513 9.361900 9.187246 28 C 8.673021 9.045940 9.053610 9.244684 9.142634 29 C 7.833386 8.193633 8.059644 8.123911 8.020950 30 C 6.530016 6.990614 6.953351 6.993775 6.790536 31 C 10.033603 10.335263 10.259519 10.452756 10.419141 32 H 5.683715 6.352589 7.050798 6.664120 5.818019 33 H 5.512091 6.108353 5.997770 4.906473 3.912803 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392221 4.390446 3.713417 2.720269 37 H 5.619681 6.445039 7.273495 7.654803 7.171868 38 H 7.207302 7.828937 8.374262 8.754159 8.438681 39 H 9.226025 9.678043 9.979002 10.341491 10.175447 40 H 8.335861 8.617468 8.306500 8.277399 8.240758 41 H 5.999223 6.448052 6.267620 6.160354 5.941911 42 H 4.300916 5.232549 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511644 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345652 9.049408 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611788 9.788547 34 H 2.958760 3.085242 4.333428 4.716020 6.054144 35 H 4.906551 5.345609 6.812938 6.394504 7.102570 36 H 1.084779 2.124170 4.474047 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143201 5.894755 4.629099 3.402293 41 H 4.454522 3.723689 4.037669 2.672580 2.142902 42 H 2.760804 4.149636 6.477903 6.206920 7.349206 43 H 3.054660 4.068436 6.032756 6.077621 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929155 13.251452 13.649175 12.782022 11.406996 33 H 11.075716 12.195967 12.177654 11.026464 9.778886 34 H 6.963865 8.241720 8.708387 8.008042 6.685921 35 H 8.175130 9.033814 8.953227 7.990007 7.009648 36 H 6.265373 7.323526 7.298478 6.198995 4.910464 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628815 9.735900 9.743112 8.636444 7.371678 43 H 8.471495 9.675031 9.898404 8.962382 7.650838 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464593 4.165145 0.000000 34 H 10.099734 5.614552 6.077583 0.000000 35 H 10.073736 8.081557 6.992001 4.187408 0.000000 36 H 8.612409 6.909140 4.890151 3.967740 5.156853 37 H 6.630015 9.733928 9.761041 5.041219 7.628318 38 H 4.579614 11.774445 11.296487 6.840812 8.508404 39 H 2.672859 14.056276 13.178018 9.011593 9.923322 40 H 2.673562 13.262165 11.200375 8.629426 8.180666 41 H 4.594748 10.787897 8.889009 6.301252 6.372932 42 H 11.045037 5.197813 2.576430 4.786306 6.235072 43 H 11.252544 4.795470 3.548612 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629240 2.244676 0.000000 39 H 8.327349 4.695985 2.451711 0.000000 40 H 6.507745 6.336549 4.950243 4.296534 0.000000 41 H 4.091408 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879411 10.712774 8.882926 43 H 3.189329 6.905931 8.535984 10.559265 9.376698 41 42 43 41 H 0.000000 42 H 6.533389 0.000000 43 H 6.995695 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967555700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2560 1409. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2481 2406. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001048 0.000000176 -0.000000426 2 9 0.000000508 0.000001946 -0.000000423 3 9 0.000001328 -0.000000250 0.000000587 4 8 -0.000000556 -0.000000070 -0.000000163 5 1 -0.000000540 -0.000000073 -0.000000186 6 7 0.000000766 -0.000000409 0.000000317 7 7 -0.000000085 -0.000000233 0.000000094 8 7 0.000000342 -0.000000685 0.000000263 9 7 -0.000000222 -0.000000166 -0.000000074 10 7 -0.000000459 -0.000000197 0.000000001 11 6 0.000000138 -0.000000286 0.000000198 12 6 0.000000811 -0.000000721 0.000000677 13 6 0.000000169 -0.000000840 0.000000308 14 6 0.000000007 -0.000000235 0.000000103 15 6 0.000000440 0.000000202 0.000000010 16 6 0.000000346 0.000000886 -0.000000153 17 6 0.000000831 0.000001381 -0.000000121 18 6 0.000001254 0.000001182 0.000000097 19 6 0.000001569 0.000000878 0.000000324 20 6 0.000001225 0.000000059 0.000000394 21 6 0.000000091 -0.000000322 0.000000159 22 6 -0.000000326 -0.000000129 -0.000000125 23 6 -0.000001205 0.000000125 -0.000000505 24 6 -0.000000726 -0.000000035 -0.000000237 25 6 -0.000000654 -0.000000059 -0.000000217 26 6 -0.000001137 0.000000053 -0.000000358 27 6 -0.000001000 0.000000218 -0.000000342 28 6 -0.000000574 -0.000000105 -0.000000035 29 6 -0.000000193 -0.000000394 0.000000203 30 6 -0.000000144 -0.000000190 0.000000069 31 6 -0.000000354 -0.000000355 -0.000000478 32 1 -0.000000028 0.000000025 -0.000000039 33 1 0.000001225 -0.000000928 0.000000726 34 1 -0.000000174 0.000000992 -0.000000368 35 1 0.000001590 0.000001608 0.000000058 36 1 0.000000395 -0.000000621 0.000000327 37 1 -0.000001636 0.000000303 -0.000000691 38 1 -0.000001527 0.000000209 -0.000000644 39 1 -0.000001405 0.000000147 -0.000000604 40 1 0.000000337 -0.000000471 0.000000236 41 1 0.000000230 -0.000000367 0.000000184 42 1 0.000000590 -0.000001052 0.000000545 43 1 -0.000000202 -0.000001198 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000053 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 113 DE= -5.50D-11 DEPred=-8.81D-12 R= 6.24D+00 Trust test= 6.24D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00203 0.00231 0.00433 0.00884 Eigenvalues --- 0.01144 0.01475 0.01549 0.01578 0.01827 Eigenvalues --- 0.01887 0.01971 0.02022 0.02069 0.02120 Eigenvalues --- 0.02145 0.02171 0.02183 0.02210 0.02215 Eigenvalues --- 0.02233 0.02240 0.02275 0.02340 0.02388 Eigenvalues --- 0.02467 0.02531 0.02594 0.02609 0.02803 Eigenvalues --- 0.03528 0.03675 0.05208 0.05375 0.05708 Eigenvalues --- 0.05885 0.06072 0.06652 0.06757 0.07488 Eigenvalues --- 0.08219 0.08489 0.09292 0.10494 0.12328 Eigenvalues --- 0.13404 0.15028 0.15818 0.15882 0.15974 Eigenvalues --- 0.16002 0.16003 0.16039 0.16065 0.16080 Eigenvalues --- 0.16857 0.17653 0.19874 0.20813 0.21099 Eigenvalues --- 0.22054 0.22548 0.22884 0.23104 0.23993 Eigenvalues --- 0.24129 0.24305 0.24345 0.24861 0.25019 Eigenvalues --- 0.25729 0.25863 0.26310 0.27430 0.29057 Eigenvalues --- 0.29422 0.30181 0.30676 0.31792 0.32674 Eigenvalues --- 0.33307 0.34304 0.34399 0.34968 0.35164 Eigenvalues --- 0.35282 0.35357 0.35381 0.35469 0.35479 Eigenvalues --- 0.35528 0.35650 0.35829 0.35855 0.36002 Eigenvalues --- 0.36218 0.36563 0.37079 0.40986 0.42437 Eigenvalues --- 0.42618 0.42818 0.45650 0.46254 0.46507 Eigenvalues --- 0.46848 0.47574 0.48403 0.49240 0.49933 Eigenvalues --- 0.51467 0.51973 0.52385 0.53411 0.53493 Eigenvalues --- 0.55791 0.56402 0.57881 0.59290 0.60782 Eigenvalues --- 0.64989 0.68339 1.37426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.12076746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55533 0.44467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 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-0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.012782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709338 5.285932 7.306053 2 9 0 -1.132014 7.888789 3.767524 3 9 0 3.824135 9.716024 3.925548 4 8 0 3.137193 5.681917 4.877137 5 1 0 3.382461 5.430043 3.960822 6 7 0 5.340636 7.387220 0.974994 7 7 0 4.515201 5.989800 2.530326 8 7 0 5.004571 7.109600 3.115724 9 7 0 2.011234 7.549453 8.469800 10 7 0 -0.426761 9.364341 15.448254 11 6 0 4.736970 6.207076 1.248170 12 6 0 5.486755 7.928392 2.170740 13 6 0 4.929782 7.268090 4.558639 14 6 0 3.523756 6.994311 5.055542 15 6 0 2.376776 8.047393 4.913045 16 6 0 1.038660 7.524834 4.553918 17 6 0 0.082890 8.355079 4.103160 18 6 0 0.275946 9.786771 4.206041 19 6 0 1.551938 10.216183 4.186390 20 6 0 2.586372 9.399777 4.374149 21 6 0 3.027490 7.622822 6.287177 22 6 0 2.277766 6.933944 7.357450 23 6 0 1.070694 5.488960 8.885069 24 6 0 1.324049 6.746127 9.352991 25 6 0 0.940341 7.292937 10.667591 26 6 0 0.255358 6.518255 11.610257 27 6 0 -0.098428 7.045790 12.839139 28 6 0 0.231071 8.369216 13.147871 29 6 0 0.915425 9.152994 12.215233 30 6 0 1.264198 8.615035 10.988328 31 6 0 -0.133026 8.920120 14.420702 32 1 0 4.453374 5.489543 0.491663 33 1 0 5.923045 8.890417 2.394964 34 1 0 0.834123 6.469449 4.670658 35 1 0 -0.580742 10.405325 4.467118 36 1 0 3.631573 8.428650 6.690251 37 1 0 0.555335 4.676028 9.373826 38 1 0 -0.006943 5.490353 11.388595 39 1 0 -0.628870 6.437772 13.562644 40 1 0 1.170567 10.178781 12.454907 41 1 0 1.794136 9.215704 10.260126 42 1 0 5.267066 8.269153 4.807787 43 1 0 5.591557 6.537593 5.030678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231571 0.000000 3 F 5.960361 5.284617 0.000000 4 O 2.845207 4.932307 4.201361 0.000000 5 H 3.743084 5.144247 4.308823 0.981443 0.000000 6 N 7.595001 7.067177 4.053255 4.794782 4.071874 7 N 5.583535 6.085052 4.038436 2.738836 1.908598 8 N 5.634108 6.220101 2.973666 2.937338 2.483212 9 N 2.563002 5.666265 5.350782 4.202701 5.167499 10 N 9.353705 11.794664 12.286845 11.747789 12.725957 11 C 6.834692 6.604566 4.507144 4.000560 3.130009 12 C 6.900936 6.808774 3.006541 4.229856 3.724808 13 C 4.674237 6.144632 2.759645 2.414697 2.475885 14 C 3.357897 4.912767 2.962235 1.379723 1.914499 15 C 3.714516 3.694453 2.419573 2.484954 2.961191 16 C 3.610643 2.337243 3.599310 2.811522 3.198955 17 C 4.724777 1.343901 3.985051 4.132021 4.411718 18 C 5.649977 2.403536 3.559962 5.048458 5.356458 19 C 5.836476 3.577123 2.341170 4.852806 5.129213 20 C 5.127277 4.059246 1.353999 3.791949 4.069813 21 C 2.869963 4.870407 3.254755 2.401532 3.216552 22 C 1.744046 5.042410 4.680725 2.908288 3.875455 23 C 1.715336 6.066330 7.074345 4.513443 5.440215 24 C 2.543732 6.207686 6.672919 4.945028 5.919850 25 C 3.989908 7.229150 7.722873 6.399289 7.376657 26 C 4.707320 8.081561 9.056305 7.371522 8.335277 27 C 6.081132 9.169141 10.097958 8.701889 9.672215 28 C 6.768956 9.491034 9.988756 9.169087 10.147505 29 C 6.299566 8.783736 8.803209 8.416192 9.385198 30 C 4.983998 7.642596 7.592649 7.032634 8.001066 31 C 8.198772 10.749503 11.244591 10.595278 11.573606 32 H 7.348952 6.905375 5.481847 4.582764 3.631179 33 H 7.407188 7.256793 2.725754 4.921039 4.569537 34 H 3.018612 2.587638 4.476115 2.442739 2.842227 35 H 6.285873 2.669510 4.491255 6.025092 6.380967 36 H 3.735088 5.614762 3.055814 3.328113 4.062448 37 H 2.445280 6.678293 8.109892 5.281858 6.153194 38 H 4.433347 8.068395 9.393111 7.233351 8.164772 39 H 6.777823 9.914786 11.110797 9.496977 10.454725 40 H 7.123268 9.274511 8.944581 9.028399 9.979602 41 H 4.916997 7.244097 6.670690 6.577843 7.518992 42 H 5.272416 6.494232 2.225721 3.351859 3.511358 43 H 4.670718 6.973356 3.800989 2.603777 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149769 0.000000 10 N 15.705004 14.236692 13.662889 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605616 13 C 3.609086 2.433096 1.453518 4.888176 12.315460 14 C 4.484005 2.892874 2.443153 3.775323 11.368030 15 C 4.972780 3.805772 3.318904 3.609996 10.981111 16 C 5.597734 4.305530 4.239017 4.034928 11.145305 17 C 6.194034 5.264383 5.171961 4.840980 11.401295 18 C 6.469049 5.932646 5.542195 5.118248 11.272072 19 C 5.715796 5.420865 4.766325 5.066557 11.466058 20 C 4.815663 4.329897 3.560369 4.530876 11.476761 21 C 5.798744 4.358208 3.772314 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187223 7.245566 7.168486 2.302758 7.767648 24 C 9.313152 7.569956 7.251334 1.377527 6.860949 25 C 10.645089 8.982922 8.578011 2.458231 5.386504 26 C 11.820490 10.043440 9.749964 3.742852 4.826563 27 C 13.055954 11.343382 10.981324 4.878061 3.505847 28 C 13.238236 11.693916 11.181096 5.072016 2.591289 29 C 12.208334 10.805629 10.183204 4.219054 3.506930 30 C 10.880797 9.433911 8.845033 2.834874 4.828224 31 C 14.597870 13.098619 12.548920 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202759 33 H 2.148282 3.227062 2.129413 7.348747 14.523534 34 H 5.899906 4.285023 4.496693 4.121344 11.230619 35 H 7.507769 7.015458 6.624484 5.558400 11.031442 36 H 6.055546 4.902425 4.049970 2.562280 9.697846 37 H 10.039425 8.014988 8.054925 3.345665 7.735856 38 H 11.859080 9.958322 9.807019 4.102718 5.627154 39 H 13.963716 12.180894 11.888025 5.843205 3.487289 40 H 12.528794 11.279692 10.551767 4.847800 3.489255 41 H 10.106171 8.806842 8.110798 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117700 43 H 4.151312 2.776757 2.082976 5.066571 12.358664 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731659 4.148057 2.692723 1.563602 0.000000 16 C 5.132442 5.062405 3.899586 2.590132 1.480741 17 C 5.867312 5.754830 4.988122 3.820769 2.452039 18 C 6.439252 5.894791 5.303421 4.366664 2.817584 19 C 5.903432 4.977913 4.498849 3.876074 2.431467 20 C 4.958847 3.928385 3.173278 2.670066 1.470810 21 C 5.506201 4.804832 2.594685 1.469092 1.578584 22 C 6.625657 6.179685 3.870166 2.618190 2.687878 23 C 8.501735 8.398490 6.064310 4.790498 4.901877 24 C 8.810603 8.385142 6.021591 4.834085 4.744960 25 C 10.213667 9.657648 7.296270 6.185330 5.978908 26 C 11.294005 10.883956 8.493398 7.339847 7.189668 27 C 12.587100 12.074271 9.690149 8.585293 8.363779 28 C 12.906621 12.178422 9.852171 8.844091 8.515866 29 C 11.981616 11.103538 8.848240 7.919880 7.528602 30 C 10.617396 9.800578 7.522743 6.552122 6.202347 31 C 14.303603 13.513957 11.208100 10.236553 9.871995 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053453 4.430288 34 H 5.197546 5.479516 4.174302 2.767262 2.220008 35 H 7.500999 6.944283 6.341647 5.369186 3.808622 36 H 5.981099 4.911003 2.752456 2.177437 2.208695 37 H 9.265877 9.315645 7.002900 5.730056 5.880673 38 H 11.218138 11.004254 8.612775 7.405085 7.358893 39 H 13.434721 13.015310 10.614148 9.482870 9.297330 40 H 12.413083 11.377954 9.217096 8.392196 7.929529 41 H 9.946230 8.985031 6.792086 5.917253 5.504153 42 H 4.147776 2.668034 1.085340 2.173876 2.900696 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072444 3.649120 2.647986 22 C 3.121591 4.174627 4.698647 4.621205 3.882738 23 C 4.785883 5.661894 6.402820 6.682500 6.159558 24 C 4.870209 5.629381 6.069195 6.227920 5.781365 25 C 6.118860 6.704858 6.957892 7.136202 6.837807 26 C 7.170683 7.730471 8.093581 8.394617 8.130071 27 C 8.376595 8.835409 9.065513 9.361900 9.187244 28 C 8.673017 9.045936 9.053607 9.244681 9.142630 29 C 7.833381 8.193627 8.059639 8.123906 8.020945 30 C 6.530011 6.990609 6.953347 6.993771 6.790532 31 C 10.033598 10.335258 10.259515 10.452752 10.419137 32 H 5.683713 6.352584 7.050792 6.664117 5.818017 33 H 5.512088 6.108349 5.997764 4.906468 3.912800 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392221 4.390447 3.713418 2.720268 37 H 5.619681 6.445040 7.273497 7.654804 7.171868 38 H 7.207303 7.828940 8.374266 8.754161 8.438680 39 H 9.226023 9.678043 9.979003 10.341492 10.175445 40 H 8.335854 8.617460 8.306492 8.277392 8.240752 41 H 5.999217 6.448044 6.267613 6.160348 5.941906 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284338 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476427 5.511644 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481287 10.915271 33 H 5.014016 6.460814 8.788440 8.611787 9.788546 34 H 2.958759 3.085241 4.333426 4.716017 6.054141 35 H 4.906554 5.345612 6.812941 6.394506 7.102571 36 H 1.084779 2.124170 4.474048 3.904578 4.934755 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143201 5.894755 4.629098 3.402293 41 H 4.454522 3.723689 4.037669 2.672581 2.142902 42 H 2.760804 4.149636 6.477903 6.206920 7.349207 43 H 3.054661 4.068437 6.032757 6.077623 7.347051 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649175 12.782021 11.406995 33 H 11.075715 12.195966 12.177653 11.026463 9.778885 34 H 6.963863 8.241717 8.708383 8.008036 6.685915 35 H 8.175134 9.033816 8.953226 7.990003 7.009645 36 H 6.265373 7.323526 7.298479 6.198997 4.910465 37 H 2.912973 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628816 9.735900 9.743113 8.636447 7.371680 43 H 8.471497 9.675033 9.898408 8.962387 7.650843 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099728 5.614552 6.077581 0.000000 35 H 10.073734 8.081551 6.991996 4.187408 0.000000 36 H 8.612410 6.909139 4.890150 3.967739 5.156856 37 H 6.630015 9.733928 9.761040 5.041217 7.628322 38 H 4.579614 11.774445 11.296486 6.840811 8.508410 39 H 2.672858 14.056276 13.178017 9.011591 9.923325 40 H 2.673562 13.262164 11.200374 8.629419 8.180659 41 H 4.594748 10.787896 8.889009 6.301246 6.372926 42 H 11.045038 5.197813 2.576430 4.786306 6.235073 43 H 11.252548 4.795469 3.548613 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629240 2.244677 0.000000 39 H 8.327349 4.695985 2.451711 0.000000 40 H 6.507746 6.336549 4.950243 4.296534 0.000000 41 H 4.091410 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879410 10.712774 8.882929 43 H 3.189329 6.905932 8.535984 10.559267 9.376705 41 42 43 41 H 0.000000 42 H 6.533391 0.000000 43 H 6.995701 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194849 0.0637211 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8969371188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1146 253. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 0.000000136 -0.000000453 2 9 0.000000599 0.000001973 -0.000000415 3 9 0.000001392 -0.000000238 0.000000543 4 8 -0.000000577 -0.000000118 -0.000000117 5 1 -0.000000523 -0.000000074 -0.000000215 6 7 0.000000766 -0.000000477 0.000000460 7 7 -0.000000105 -0.000000345 0.000000064 8 7 0.000000319 -0.000000642 0.000000353 9 7 -0.000000246 -0.000000192 -0.000000006 10 7 -0.000000377 -0.000000290 -0.000000188 11 6 0.000000207 -0.000000190 0.000000108 12 6 0.000000811 -0.000000687 0.000000466 13 6 0.000000190 -0.000000853 0.000000345 14 6 -0.000000004 -0.000000240 0.000000074 15 6 0.000000474 0.000000158 0.000000142 16 6 0.000000281 0.000000884 -0.000000189 17 6 0.000000730 0.000001344 -0.000000175 18 6 0.000001358 0.000001317 0.000000085 19 6 0.000001483 0.000000642 0.000000344 20 6 0.000001158 0.000000281 0.000000354 21 6 0.000000096 -0.000000278 0.000000137 22 6 -0.000000365 -0.000000122 -0.000000071 23 6 -0.000001203 0.000000174 -0.000000470 24 6 -0.000000715 -0.000000016 -0.000000263 25 6 -0.000000666 -0.000000078 -0.000000231 26 6 -0.000001137 0.000000088 -0.000000467 27 6 -0.000001099 -0.000000056 -0.000000466 28 6 -0.000000518 -0.000000164 -0.000000180 29 6 0.000000009 -0.000000286 -0.000000005 30 6 -0.000000104 -0.000000266 0.000000022 31 6 -0.000000553 -0.000000077 0.000000160 32 1 -0.000000018 0.000000028 -0.000000010 33 1 0.000001213 -0.000000932 0.000000734 34 1 -0.000000176 0.000000938 -0.000000372 35 1 0.000001593 0.000001597 0.000000084 36 1 0.000000407 -0.000000601 0.000000344 37 1 -0.000001624 0.000000314 -0.000000693 38 1 -0.000001567 0.000000245 -0.000000649 39 1 -0.000001465 0.000000155 -0.000000562 40 1 0.000000377 -0.000000439 0.000000296 41 1 0.000000251 -0.000000387 0.000000223 42 1 0.000000605 -0.000001020 0.000000545 43 1 -0.000000202 -0.000001207 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000646 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 0.000000030 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 114 DE= 2.64D-11 DEPred=-4.01D-12 R=-6.57D+00 Trust test=-6.57D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00076 0.00227 0.00322 0.00374 0.00811 Eigenvalues --- 0.01126 0.01474 0.01536 0.01583 0.01827 Eigenvalues --- 0.01882 0.01973 0.02004 0.02069 0.02119 Eigenvalues --- 0.02137 0.02169 0.02179 0.02187 0.02215 Eigenvalues --- 0.02233 0.02238 0.02272 0.02339 0.02399 Eigenvalues --- 0.02458 0.02532 0.02594 0.02609 0.02813 Eigenvalues --- 0.03539 0.03710 0.04518 0.05282 0.05698 Eigenvalues --- 0.05863 0.05970 0.06581 0.06656 0.07504 Eigenvalues --- 0.08193 0.08462 0.09251 0.10565 0.12398 Eigenvalues --- 0.13219 0.14406 0.15722 0.15867 0.15932 Eigenvalues --- 0.15991 0.16002 0.16014 0.16040 0.16075 Eigenvalues --- 0.16796 0.17680 0.19835 0.20540 0.21120 Eigenvalues --- 0.22039 0.22359 0.22853 0.23025 0.23989 Eigenvalues --- 0.24130 0.24269 0.24343 0.24871 0.25011 Eigenvalues --- 0.25651 0.25894 0.26368 0.27106 0.28834 Eigenvalues --- 0.29692 0.29984 0.30590 0.31817 0.32517 Eigenvalues --- 0.33294 0.34308 0.34404 0.34924 0.34992 Eigenvalues --- 0.35204 0.35349 0.35381 0.35436 0.35472 Eigenvalues --- 0.35496 0.35653 0.35783 0.35850 0.35998 Eigenvalues --- 0.36172 0.36430 0.36910 0.40989 0.42332 Eigenvalues --- 0.42707 0.42819 0.44749 0.46164 0.46484 Eigenvalues --- 0.46856 0.47600 0.48420 0.49324 0.49819 Eigenvalues --- 0.51585 0.51967 0.52297 0.53009 0.53578 Eigenvalues --- 0.55069 0.56390 0.57019 0.59250 0.60635 Eigenvalues --- 0.64974 0.67823 1.29313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.48780701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68662 0.31338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 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-0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.322000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709336 5.285933 7.306051 2 9 0 -1.132018 7.888789 3.767527 3 9 0 3.824130 9.716023 3.925538 4 8 0 3.137193 5.681918 4.877137 5 1 0 3.382460 5.430044 3.960822 6 7 0 5.340647 7.387216 0.974996 7 7 0 4.515201 5.989801 2.530326 8 7 0 5.004573 7.109600 3.115725 9 7 0 2.011232 7.549454 8.469799 10 7 0 -0.426757 9.364339 15.448257 11 6 0 4.736976 6.207073 1.248171 12 6 0 5.486763 7.928389 2.170741 13 6 0 4.929781 7.268092 4.558640 14 6 0 3.523754 6.994312 5.055540 15 6 0 2.376774 8.047393 4.913043 16 6 0 1.038658 7.524834 4.553916 17 6 0 0.082887 8.355079 4.103161 18 6 0 0.275942 9.786771 4.206045 19 6 0 1.551935 10.216182 4.186391 20 6 0 2.586370 9.399777 4.374146 21 6 0 3.027487 7.622823 6.287175 22 6 0 2.277763 6.933945 7.357449 23 6 0 1.070692 5.488962 8.885067 24 6 0 1.324048 6.746128 9.352990 25 6 0 0.940340 7.292938 10.667590 26 6 0 0.255358 6.518255 11.610257 27 6 0 -0.098428 7.045790 12.839139 28 6 0 0.231073 8.369215 13.147872 29 6 0 0.915427 9.152994 12.215234 30 6 0 1.264199 8.615035 10.988328 31 6 0 -0.133023 8.920118 14.420703 32 1 0 4.453380 5.489541 0.491664 33 1 0 5.923055 8.890413 2.394966 34 1 0 0.834122 6.469449 4.670654 35 1 0 -0.580744 10.405324 4.467127 36 1 0 3.631570 8.428653 6.690250 37 1 0 0.555333 4.676029 9.373825 38 1 0 -0.006944 5.490354 11.388594 39 1 0 -0.628869 6.437772 13.562644 40 1 0 1.170569 10.178780 12.454908 41 1 0 1.794136 9.215705 10.260126 42 1 0 5.267063 8.269156 4.807787 43 1 0 5.591556 6.537596 5.030680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231568 0.000000 3 F 5.960363 5.284615 0.000000 4 O 2.845207 4.932309 4.201360 0.000000 5 H 3.743083 5.144250 4.308821 0.981443 0.000000 6 N 7.595003 7.067191 4.053254 4.794784 4.071876 7 N 5.583534 6.085056 4.038432 2.738835 1.908598 8 N 5.634108 6.220106 2.973665 2.937338 2.483213 9 N 2.563002 5.666262 5.350787 4.202701 5.167498 10 N 9.353705 11.794664 12.286853 11.747788 12.725957 11 C 6.834692 6.604575 4.507140 4.000561 3.130010 12 C 6.900938 6.808785 3.006543 4.229857 3.724810 13 C 4.674237 6.144634 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714515 3.694453 2.419573 2.484954 2.961190 16 C 3.610642 2.337243 3.599309 2.811522 3.198955 17 C 4.724774 1.343901 3.985050 4.132023 4.411720 18 C 5.649974 2.403536 3.559962 5.048459 5.356460 19 C 5.836472 3.577123 2.341170 4.852806 5.129213 20 C 5.127277 4.059246 1.353999 3.791949 4.069813 21 C 2.869963 4.870405 3.254759 2.401532 3.216552 22 C 1.744046 5.042407 4.680728 2.908288 3.875455 23 C 1.715336 6.066327 7.074348 4.513442 5.440215 24 C 2.543732 6.207683 6.672924 4.945027 5.919849 25 C 3.989908 7.229148 7.722879 6.399289 7.376657 26 C 4.707320 8.081558 9.056310 7.371522 8.335276 27 C 6.081132 9.169139 10.097964 8.701888 9.672214 28 C 6.768956 9.491033 9.988763 9.169087 10.147505 29 C 6.299566 8.783735 8.803216 8.416191 9.385197 30 C 4.983998 7.642595 7.592656 7.032634 8.001065 31 C 8.198772 10.749502 11.244599 10.595277 11.573606 32 H 7.348952 6.905384 5.481843 4.582765 3.631179 33 H 7.407190 7.256806 2.725761 4.921041 4.569538 34 H 3.018613 2.587638 4.476114 2.442739 2.842227 35 H 6.285867 2.669512 4.491255 6.025092 6.380968 36 H 3.735088 5.614760 3.055820 3.328113 4.062448 37 H 2.445280 6.678290 8.109895 5.281857 6.153194 38 H 4.433346 8.068392 9.393115 7.233351 8.164772 39 H 6.777823 9.914783 11.110803 9.496976 10.454724 40 H 7.123268 9.274511 8.944589 9.028399 9.979602 41 H 4.916997 7.244096 6.670697 6.577843 7.518992 42 H 5.272416 6.494233 2.225723 3.351859 3.511358 43 H 4.670718 6.973358 3.800991 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149769 0.000000 10 N 15.705007 14.236691 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204237 14.605618 13 C 3.609086 2.433097 1.453518 4.888175 12.315458 14 C 4.484006 2.892873 2.443153 3.775323 11.368030 15 C 4.972785 3.805771 3.318905 3.609997 10.981114 16 C 5.597742 4.305531 4.239020 4.034928 11.145308 17 C 6.194047 5.264386 5.171966 4.840978 11.401295 18 C 6.469063 5.932650 5.542201 5.118243 11.272070 19 C 5.715807 5.420867 4.766328 5.066555 11.466058 20 C 4.815669 4.329896 3.560371 4.530877 11.476764 21 C 5.798747 4.358207 3.772315 2.408735 9.944350 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187225 7.245565 7.168486 2.302758 7.767648 24 C 9.313154 7.569955 7.251334 1.377527 6.860949 25 C 10.645092 8.982921 8.578011 2.458231 5.386504 26 C 11.820492 10.043439 9.749964 3.742852 4.826564 27 C 13.055956 11.343381 10.981323 4.878061 3.505847 28 C 13.238239 11.693915 11.181095 5.072016 2.591290 29 C 12.208337 10.805628 10.183203 4.219054 3.506930 30 C 10.880799 9.433911 8.845033 2.834874 4.828224 31 C 14.597873 13.098618 12.548920 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348750 14.523537 34 H 5.899911 4.285021 4.496694 4.121347 11.230624 35 H 7.507785 7.015462 6.624489 5.558392 11.031436 36 H 6.055548 4.902425 4.049971 2.562280 9.697845 37 H 10.039427 8.014988 8.054925 3.345665 7.735856 38 H 11.859082 9.958320 9.807019 4.102718 5.627154 39 H 13.963719 12.180893 11.888024 5.843205 3.487289 40 H 12.528797 11.279691 10.551767 4.847800 3.489255 41 H 10.106174 8.806841 8.110798 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117698 43 H 4.151311 2.776759 2.082976 5.066568 12.358659 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612197 1.516171 0.000000 15 C 4.731661 4.148061 2.692723 1.563601 0.000000 16 C 5.132446 5.062412 3.899587 2.590132 1.480741 17 C 5.867320 5.754840 4.988124 3.820770 2.452039 18 C 6.439261 5.894803 5.303422 4.366664 2.817584 19 C 5.903437 4.977923 4.498849 3.876073 2.431467 20 C 4.958849 3.928391 3.173278 2.670065 1.470810 21 C 5.506202 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064309 4.790498 4.901877 24 C 8.810604 8.385144 6.021590 4.834085 4.744960 25 C 10.213668 9.657650 7.296268 6.185330 5.978910 26 C 11.294005 10.883958 8.493397 7.339847 7.189669 27 C 12.587101 12.074272 9.690148 8.585293 8.363781 28 C 12.906622 12.178424 9.852169 8.844091 8.515868 29 C 11.981617 11.103541 8.848239 7.919880 7.528605 30 C 10.617397 9.800581 7.522742 6.552122 6.202349 31 C 14.303604 13.513959 11.208098 10.236553 9.871997 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053455 4.430294 34 H 5.197547 5.479520 4.174302 2.767262 2.220008 35 H 7.501009 6.944295 6.341647 5.369185 3.808621 36 H 5.981100 4.911005 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002899 5.730056 5.880673 38 H 11.218139 11.004256 8.612774 7.405085 7.358894 39 H 13.434722 13.015312 10.614147 9.482870 9.297331 40 H 12.413084 11.377956 9.217094 8.392196 7.929532 41 H 9.946231 8.985034 6.792084 5.917253 5.504155 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738554 4.072441 3.649118 2.647986 22 C 3.121590 4.174624 4.698643 4.621202 3.882738 23 C 4.785883 5.661891 6.402816 6.682497 6.159559 24 C 4.870209 5.629378 6.069191 6.227917 5.781366 25 C 6.118861 6.704856 6.957888 7.136200 6.837809 26 C 7.170684 7.730469 8.093576 8.394615 8.130073 27 C 8.376597 8.835407 9.065509 9.361898 9.187246 28 C 8.673019 9.045935 9.053604 9.244680 9.142633 29 C 7.833383 8.193627 8.059636 8.123905 8.020948 30 C 6.530013 6.990608 6.953343 6.993770 6.790535 31 C 10.033601 10.335258 10.259512 10.452751 10.419140 32 H 5.683716 6.352592 7.050801 6.664122 5.818018 33 H 5.512097 6.108361 5.997779 4.906482 3.912809 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392219 4.390444 3.713416 2.720269 37 H 5.619681 6.445038 7.273493 7.654801 7.171868 38 H 7.207303 7.828937 8.374261 8.754158 8.438681 39 H 9.226025 9.678041 9.978999 10.341490 10.175447 40 H 8.335857 8.617460 8.306490 8.277392 8.240755 41 H 5.999219 6.448044 6.267610 6.160348 5.941909 42 H 4.300916 5.232548 5.251337 4.240191 2.941507 43 H 4.683036 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476427 5.511644 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345652 9.049408 9.481288 10.915272 33 H 5.014020 6.460817 8.788442 8.611790 9.788549 34 H 2.958761 3.085242 4.333428 4.716020 6.054144 35 H 4.906549 5.345605 6.812934 6.394498 7.102563 36 H 1.084779 2.124170 4.474047 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143201 5.894755 4.629098 3.402293 41 H 4.454522 3.723689 4.037669 2.672581 2.142902 42 H 2.760804 4.149636 6.477903 6.206920 7.349206 43 H 3.054660 4.068435 6.032756 6.077620 7.347047 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782022 11.406996 33 H 11.075717 12.195968 12.177656 11.026466 9.778888 34 H 6.963866 8.241721 8.708387 8.008041 6.685919 35 H 8.175126 9.033808 8.953218 7.989996 7.009637 36 H 6.265372 7.323525 7.298479 6.198996 4.910464 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628815 9.735899 9.743112 8.636445 7.371679 43 H 8.471494 9.675030 9.898404 8.962382 7.650839 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464595 4.165145 0.000000 34 H 10.099733 5.614553 6.077587 0.000000 35 H 10.073727 8.081561 6.992011 4.187408 0.000000 36 H 8.612410 6.909140 4.890153 3.967740 5.156849 37 H 6.630015 9.733928 9.761042 5.041220 7.628315 38 H 4.579614 11.774446 11.296488 6.840814 8.508401 39 H 2.672859 14.056276 13.178019 9.011594 9.923317 40 H 2.673562 13.262165 11.200377 8.629423 8.180652 41 H 4.594748 10.787897 8.889012 6.301250 6.372919 42 H 11.045037 5.197813 2.576430 4.786306 6.235071 43 H 11.252544 4.795470 3.548610 4.771524 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629240 2.244677 0.000000 39 H 8.327349 4.695985 2.451711 0.000000 40 H 6.507745 6.336549 4.950243 4.296534 0.000000 41 H 4.091409 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480619 8.879410 10.712773 8.882927 43 H 3.189328 6.905931 8.535982 10.559264 9.376700 41 42 43 41 H 0.000000 42 H 6.533390 0.000000 43 H 6.995696 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967774123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000002 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2613 626. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1756 1318. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001062 0.000000160 -0.000000445 2 9 0.000000580 0.000001961 -0.000000422 3 9 0.000001403 -0.000000228 0.000000609 4 8 -0.000000578 -0.000000061 -0.000000110 5 1 -0.000000517 -0.000000075 -0.000000220 6 7 0.000000650 -0.000000410 0.000000447 7 7 -0.000000019 -0.000000393 0.000000073 8 7 0.000000346 -0.000000635 0.000000333 9 7 -0.000000240 -0.000000198 -0.000000028 10 7 -0.000000411 -0.000000246 -0.000000140 11 6 0.000000197 -0.000000202 0.000000121 12 6 0.000000823 -0.000000680 0.000000483 13 6 0.000000190 -0.000000847 0.000000352 14 6 0.000000022 -0.000000304 0.000000099 15 6 0.000000465 0.000000237 0.000000066 16 6 0.000000337 0.000000838 -0.000000132 17 6 0.000000713 0.000001463 -0.000000162 18 6 0.000001340 0.000001162 0.000000071 19 6 0.000001551 0.000000777 0.000000336 20 6 0.000001098 0.000000156 0.000000376 21 6 0.000000108 -0.000000303 0.000000089 22 6 -0.000000335 -0.000000114 -0.000000086 23 6 -0.000001212 0.000000148 -0.000000467 24 6 -0.000000719 -0.000000014 -0.000000251 25 6 -0.000000661 -0.000000086 -0.000000215 26 6 -0.000001130 0.000000093 -0.000000445 27 6 -0.000001087 -0.000000060 -0.000000463 28 6 -0.000000515 -0.000000149 -0.000000198 29 6 -0.000000015 -0.000000289 -0.000000004 30 6 -0.000000110 -0.000000249 0.000000044 31 6 -0.000000519 -0.000000139 0.000000074 32 1 -0.000000026 0.000000027 -0.000000012 33 1 0.000001196 -0.000000926 0.000000730 34 1 -0.000000184 0.000000957 -0.000000346 35 1 0.000001582 0.000001605 0.000000025 36 1 0.000000396 -0.000000619 0.000000336 37 1 -0.000001634 0.000000314 -0.000000695 38 1 -0.000001559 0.000000241 -0.000000638 39 1 -0.000001458 0.000000157 -0.000000562 40 1 0.000000361 -0.000000437 0.000000290 41 1 0.000000242 -0.000000380 0.000000223 42 1 0.000000595 -0.000001041 0.000000541 43 1 -0.000000204 -0.000001210 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000033 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 115 DE= -1.59D-11 DEPred=-1.32D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00222 0.00267 0.00389 0.00918 Eigenvalues --- 0.01125 0.01503 0.01542 0.01582 0.01826 Eigenvalues --- 0.01879 0.01971 0.02020 0.02067 0.02120 Eigenvalues --- 0.02145 0.02172 0.02183 0.02213 0.02215 Eigenvalues --- 0.02233 0.02239 0.02286 0.02354 0.02406 Eigenvalues --- 0.02462 0.02533 0.02597 0.02614 0.02844 Eigenvalues --- 0.03544 0.03715 0.04681 0.05251 0.05672 Eigenvalues --- 0.05855 0.05979 0.06610 0.06658 0.07490 Eigenvalues --- 0.08322 0.08460 0.09245 0.10523 0.12402 Eigenvalues --- 0.13295 0.14431 0.15791 0.15876 0.15941 Eigenvalues --- 0.15998 0.16003 0.16016 0.16041 0.16077 Eigenvalues --- 0.16836 0.17677 0.19841 0.20565 0.21119 Eigenvalues --- 0.22056 0.22471 0.22877 0.23015 0.23998 Eigenvalues --- 0.24141 0.24325 0.24369 0.24901 0.25020 Eigenvalues --- 0.25702 0.25873 0.26365 0.27156 0.28801 Eigenvalues --- 0.29714 0.30054 0.30815 0.31878 0.32591 Eigenvalues --- 0.33304 0.34284 0.34414 0.34961 0.35051 Eigenvalues --- 0.35226 0.35356 0.35383 0.35468 0.35473 Eigenvalues --- 0.35498 0.35658 0.35771 0.35852 0.35997 Eigenvalues --- 0.36174 0.36415 0.36903 0.41072 0.42683 Eigenvalues --- 0.42826 0.43199 0.44939 0.46166 0.46504 Eigenvalues --- 0.46831 0.47532 0.48428 0.49432 0.49840 Eigenvalues --- 0.51635 0.51971 0.52297 0.53029 0.53639 Eigenvalues --- 0.55237 0.56397 0.57001 0.59255 0.60709 Eigenvalues --- 0.64978 0.67754 1.30255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.98407907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.81010473D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90624 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02701 A38 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13980 A41 2.05604 -0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10004 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13852 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D41 2.45217 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00001 0.00001 -2.86458 D48 0.29111 0.00000 0.00000 0.00001 0.00001 0.29113 D49 -0.27051 0.00000 0.00000 0.00001 0.00001 -0.27050 D50 2.88520 0.00000 0.00000 0.00001 0.00001 2.88520 D51 2.30470 0.00000 0.00000 0.00002 0.00002 2.30471 D52 -0.82278 0.00000 0.00000 0.00001 0.00001 -0.82277 D53 0.05475 -0.00000 0.00000 -0.00002 -0.00002 0.05473 D54 3.05489 -0.00000 0.00000 -0.00001 -0.00001 3.05488 D55 -2.49650 -0.00000 0.00000 -0.00002 -0.00002 -2.49651 D56 0.50365 -0.00000 0.00000 -0.00001 -0.00001 0.50364 D57 1.21946 -0.00000 0.00000 -0.00002 -0.00002 1.21944 D58 -2.06357 -0.00000 0.00000 -0.00002 -0.00002 -2.06359 D59 -0.20725 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0.00000 0.00000 0.00000 1.23212 D78 -1.93552 0.00000 0.00000 0.00000 0.00000 -1.93552 D79 -2.69909 -0.00000 0.00000 -0.00000 -0.00000 -2.69909 D80 0.41646 -0.00000 0.00000 0.00000 0.00000 0.41646 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12842 -0.00000 0.00000 -0.00003 -0.00003 -3.12845 D86 0.01321 -0.00000 0.00000 -0.00003 -0.00003 0.01318 D87 0.01333 -0.00000 0.00000 -0.00003 -0.00003 0.01330 D88 -3.12822 -0.00000 0.00000 -0.00003 -0.00003 -3.12825 D89 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D92 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000021 0.000004 NO Predicted change in Energy=-1.016783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709343 5.285930 7.306056 2 9 0 -1.132008 7.888769 3.767509 3 9 0 3.824135 9.716030 3.925565 4 8 0 3.137200 5.681918 4.877140 5 1 0 3.382474 5.430043 3.960826 6 7 0 5.340614 7.387232 0.974993 7 7 0 4.515214 5.989798 2.530330 8 7 0 5.004571 7.109606 3.115726 9 7 0 2.011236 7.549453 8.469802 10 7 0 -0.426756 9.364343 15.448257 11 6 0 4.736970 6.207077 1.248173 12 6 0 5.486733 7.928407 2.170737 13 6 0 4.929784 7.268095 4.558640 14 6 0 3.523759 6.994312 5.055544 15 6 0 2.376775 8.047392 4.913047 16 6 0 1.038663 7.524827 4.553917 17 6 0 0.082893 8.355066 4.103149 18 6 0 0.275942 9.786759 4.206022 19 6 0 1.551933 10.216178 4.186380 20 6 0 2.586368 9.399776 4.374152 21 6 0 3.027491 7.622822 6.287179 22 6 0 2.277768 6.933943 7.357453 23 6 0 1.070698 5.488960 8.885072 24 6 0 1.324051 6.746127 9.352993 25 6 0 0.940342 7.292937 10.667593 26 6 0 0.255330 6.518266 11.610247 27 6 0 -0.098456 7.045801 12.839129 28 6 0 0.231074 8.369217 13.147873 29 6 0 0.915457 9.152984 12.215248 30 6 0 1.264229 8.615025 10.988342 31 6 0 -0.133022 8.920120 14.420704 32 1 0 4.453379 5.489540 0.491668 33 1 0 5.923008 8.890439 2.394958 34 1 0 0.834128 6.469442 4.670663 35 1 0 -0.580751 10.405310 4.467087 36 1 0 3.631572 8.428653 6.690253 37 1 0 0.555341 4.676027 9.373830 38 1 0 -0.006997 5.490373 11.388574 39 1 0 -0.628920 6.437792 13.562624 40 1 0 1.170622 10.178763 12.454931 41 1 0 1.794188 9.215686 10.260150 42 1 0 5.267066 8.269159 4.807789 43 1 0 5.591561 6.537598 5.030677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231573 0.000000 3 F 5.960357 5.284620 0.000000 4 O 2.845209 4.932302 4.201361 0.000000 5 H 3.743087 5.144245 4.308828 0.981443 0.000000 6 N 7.594996 7.067144 4.053256 4.794776 4.071868 7 N 5.583538 6.085049 4.038450 2.738837 1.908598 8 N 5.634109 6.220090 2.973670 2.937337 2.483209 9 N 2.563002 5.666275 5.350771 4.202702 5.167500 10 N 9.353706 11.794684 12.286830 11.747790 12.725958 11 C 6.834690 6.604547 4.507155 4.000557 3.130005 12 C 6.900932 6.808743 3.006534 4.229850 3.724802 13 C 4.674239 6.144627 2.759643 2.414696 2.475881 14 C 3.357898 4.912765 2.962234 1.379722 1.914499 15 C 3.714515 3.694452 2.419572 2.484955 2.961194 16 C 3.610642 2.337243 3.599313 2.811519 3.198957 17 C 4.724780 1.343901 3.985053 4.132017 4.411717 18 C 5.649983 2.403535 3.559962 5.048456 5.356457 19 C 5.836480 3.577125 2.341169 4.852807 5.129215 20 C 5.127276 4.059246 1.353999 3.791949 4.069816 21 C 2.869963 4.870410 3.254748 2.401532 3.216552 22 C 1.744046 5.042416 4.680717 2.908289 3.875456 23 C 1.715336 6.066337 7.074337 4.513445 5.440218 24 C 2.543733 6.207696 6.672909 4.945029 5.919852 25 C 3.989909 7.229164 7.722861 6.399290 7.376659 26 C 4.707320 8.081554 9.056291 7.371525 8.335280 27 C 6.081133 9.169139 10.097943 8.701891 9.672218 28 C 6.768956 9.491051 9.988742 9.169088 10.147507 29 C 6.299566 8.783772 8.803197 8.416191 9.385198 30 C 4.983998 7.642633 7.592639 7.032634 8.001066 31 C 8.198772 10.749522 11.244577 10.595279 11.573608 32 H 7.348951 6.905359 5.481862 4.582761 3.631176 33 H 7.407181 7.256754 2.725734 4.921032 4.569530 34 H 3.018608 2.587638 4.476119 2.442737 2.842232 35 H 6.285883 2.669507 4.491255 6.025092 6.380967 36 H 3.735088 5.614766 3.055801 3.328113 4.062448 37 H 2.445280 6.678301 8.109886 5.281860 6.153197 38 H 4.433347 8.068369 9.393096 7.233356 8.164777 39 H 6.777824 9.914772 11.110781 9.496980 10.454729 40 H 7.123268 9.274561 8.944571 9.028398 9.979602 41 H 4.916996 7.244150 6.670682 6.577841 7.518991 42 H 5.272417 6.494230 2.225715 3.351858 3.511355 43 H 4.670722 6.973352 3.800986 2.603777 2.692829 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202636 6.631724 6.149769 0.000000 10 N 15.704996 14.236694 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834764 15.436152 12 C 1.320615 2.198035 1.340119 7.204229 14.605609 13 C 3.609086 2.433095 1.453518 4.888177 12.315459 14 C 4.483999 2.892877 2.443152 3.775323 11.368030 15 C 4.972768 3.805779 3.318903 3.609995 10.981111 16 C 5.597715 4.305535 4.239013 4.034930 11.145309 17 C 6.194004 5.264382 5.171952 4.840990 11.401310 18 C 6.469017 5.932646 5.542186 5.118261 11.272092 19 C 5.715771 5.420869 4.766319 5.066566 11.466068 20 C 4.815650 4.329905 3.560368 4.530875 11.476759 21 C 5.798738 4.358210 3.772314 2.408735 9.944349 22 C 7.093820 5.403581 5.045647 1.298928 8.870311 23 C 9.187218 7.245569 7.168487 2.302758 7.767649 24 C 9.313145 7.569959 7.251334 1.377527 6.860949 25 C 10.645082 8.982924 8.578010 2.458231 5.386504 26 C 11.820484 10.043444 9.749967 3.742852 4.826564 27 C 13.055948 11.343386 10.981326 4.878061 3.505848 28 C 13.238229 11.693918 11.181095 5.072015 2.591290 29 C 12.208326 10.805630 10.183200 4.219053 3.506930 30 C 10.880789 9.433912 8.845029 2.834874 4.828224 31 C 14.597862 13.098621 12.548919 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202758 33 H 2.148282 3.227062 2.129413 7.348737 14.523522 34 H 5.899892 4.285030 4.496691 4.121342 11.230619 35 H 7.507734 7.015457 6.624474 5.558421 11.031475 36 H 6.055541 4.902427 4.049970 2.562280 9.697844 37 H 10.039420 8.014991 8.054926 3.345665 7.735857 38 H 11.859076 9.958328 9.807025 4.102719 5.627155 39 H 13.963711 12.180900 11.888029 5.843205 3.487289 40 H 12.528786 11.279691 10.551761 4.847799 3.489255 41 H 10.106163 8.806841 8.110791 2.455359 5.645454 42 H 3.933641 3.308714 2.067981 4.952650 12.117698 43 H 4.151316 2.776750 2.082976 5.066573 12.358665 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481685 2.539348 0.000000 14 C 4.072800 3.612189 1.516172 0.000000 15 C 4.731658 4.148043 2.692724 1.563604 0.000000 16 C 5.132435 5.062386 3.899584 2.590131 1.480740 17 C 5.867297 5.754801 4.988119 3.820768 2.452038 18 C 6.439236 5.894760 5.303419 4.366665 2.817584 19 C 5.903424 4.977888 4.498850 3.876076 2.431469 20 C 4.958846 3.928369 3.173278 2.670067 1.470809 21 C 5.506199 4.804825 2.594686 1.469092 1.578584 22 C 6.625655 6.179679 3.870167 2.618190 2.687878 23 C 8.501733 8.398485 6.064312 4.790498 4.901876 24 C 8.810602 8.385136 6.021593 4.834085 4.744959 25 C 10.213665 9.657642 7.296271 6.185330 5.978907 26 C 11.294003 10.883952 8.493404 7.339848 7.189661 27 C 12.587099 12.074266 9.690154 8.585294 8.363774 28 C 12.906619 12.178415 9.852171 8.844090 8.515865 29 C 11.981614 11.103529 8.848235 7.919878 7.528607 30 C 10.617394 9.800569 7.522738 6.552121 6.202352 31 C 14.303601 13.513950 11.208100 10.236552 9.871994 32 H 1.080547 3.136106 4.464357 4.894640 5.513936 33 H 3.149958 1.079869 2.880974 4.053444 4.430267 34 H 5.197543 5.479502 4.174301 2.767261 2.220007 35 H 7.500981 6.944252 6.341648 5.369190 3.808624 36 H 5.981098 4.910997 2.752457 2.177436 2.208695 37 H 9.265876 9.315641 7.002901 5.730057 5.880672 38 H 11.218138 11.004253 8.612786 7.405088 7.358882 39 H 13.434720 13.015307 10.614156 9.482872 9.297321 40 H 12.413080 11.377942 9.217087 8.392194 7.929537 41 H 9.946227 8.985020 6.792075 5.917249 5.504164 42 H 4.147777 2.668035 1.085340 2.173876 2.900697 43 H 3.891903 3.181917 1.092883 2.117784 3.553613 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764399 2.372498 1.346454 0.000000 20 C 2.437856 2.726215 2.348636 1.331100 0.000000 21 C 2.639931 3.738559 4.072450 3.649126 2.647985 22 C 3.121592 4.174633 4.698657 4.621213 3.882737 23 C 4.785883 5.661900 6.402829 6.682506 6.159557 24 C 4.870210 5.629389 6.069208 6.227927 5.781363 25 C 6.118862 6.704869 6.957907 7.136211 6.837805 26 C 7.170673 7.730465 8.093578 8.394613 8.130062 27 C 8.376588 8.835406 9.065514 9.361898 9.187236 28 C 8.673020 9.045950 9.053626 9.244690 9.142628 29 C 7.833394 8.193656 8.059674 8.123928 8.020950 30 C 6.530026 6.990639 6.953383 6.993794 6.790538 31 C 10.033602 10.335273 10.259534 10.452762 10.419135 32 H 5.683709 6.352573 7.050780 6.664112 5.818020 33 H 5.512062 6.108312 5.997724 4.906431 3.912773 34 H 1.081342 2.107606 3.395888 3.845491 3.427115 35 H 3.305635 2.185492 1.088432 2.159377 3.324211 36 H 3.479081 4.392225 4.390456 3.713425 2.720267 37 H 5.619682 6.445046 7.273506 7.654810 7.171866 38 H 7.207283 7.828918 8.374248 8.754147 8.438666 39 H 9.226010 9.678031 9.978995 10.341483 10.175433 40 H 8.335875 8.617500 8.306540 8.277423 8.240762 41 H 5.999243 6.448090 6.267667 6.160386 5.941920 42 H 4.300916 5.232547 5.251338 4.240194 2.941510 43 H 4.683033 5.874429 6.284338 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338138 7.345651 9.049407 9.481286 10.915270 33 H 5.014005 6.460805 8.788432 8.611778 9.788537 34 H 2.958757 3.085238 4.333422 4.716014 6.054138 35 H 4.906565 5.345628 6.812956 6.394527 7.102596 36 H 1.084779 2.124169 4.474048 3.904578 4.934755 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725610 2.737187 2.160209 39 H 8.228350 6.870164 5.066407 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149637 6.477905 6.206921 7.349207 43 H 3.054663 4.068439 6.032761 6.077626 7.347054 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251450 13.649173 12.782020 11.406994 33 H 11.075708 12.195958 12.177642 11.026449 9.778871 34 H 6.963850 8.241706 8.708381 8.008044 6.685924 35 H 8.175138 9.033825 8.953256 7.990054 7.009697 36 H 6.265375 7.323528 7.298478 6.198993 4.910461 37 H 2.912973 4.248714 5.290388 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735905 9.743112 8.636440 7.371674 43 H 8.471509 9.675044 9.898410 8.962380 7.650836 31 32 33 34 35 31 C 0.000000 32 H 15.060611 0.000000 33 H 13.464581 4.165145 0.000000 34 H 10.099728 5.614552 6.077561 0.000000 35 H 10.073766 8.081535 6.991955 4.187408 0.000000 36 H 8.612409 6.909139 4.890141 3.967737 5.156870 37 H 6.630016 9.733926 9.761033 5.041214 7.628337 38 H 4.579614 11.774443 11.296482 6.840788 8.508395 39 H 2.672858 14.056274 13.178011 9.011574 9.923322 40 H 2.673562 13.262163 11.200357 8.629433 8.180727 41 H 4.594748 10.787896 8.888992 6.301264 6.373000 42 H 11.045037 5.197814 2.576432 4.786305 6.235077 43 H 11.252550 4.795465 3.548624 4.771522 7.305769 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629245 2.244677 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507740 6.336550 4.950243 4.296534 0.000000 41 H 4.091401 4.788404 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879421 10.712781 8.882918 43 H 3.189332 6.905936 8.536005 10.559283 9.376691 41 42 43 41 H 0.000000 42 H 6.533378 0.000000 43 H 6.995683 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194849 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8970516895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000021 -0.000012 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3313 1215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3313 321. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 0.000000121 -0.000000446 2 9 0.000000564 0.000001917 -0.000000403 3 9 0.000001320 -0.000000284 0.000000537 4 8 -0.000000594 -0.000000266 -0.000000043 5 1 -0.000000566 -0.000000105 -0.000000254 6 7 0.000000787 -0.000000622 0.000000565 7 7 -0.000000288 -0.000000475 0.000000009 8 7 0.000000298 -0.000000542 0.000000307 9 7 -0.000000261 -0.000000208 0.000000073 10 7 -0.000000314 -0.000000450 -0.000000470 11 6 0.000000260 -0.000000040 -0.000000006 12 6 0.000000953 -0.000000708 0.000000420 13 6 0.000000104 -0.000000858 0.000000565 14 6 0.000000083 -0.000000038 0.000000015 15 6 0.000000546 -0.000000001 0.000000255 16 6 0.000000147 0.000000856 -0.000000276 17 6 0.000000761 0.000001509 -0.000000214 18 6 0.000001498 0.000001420 0.000000068 19 6 0.000001309 0.000000277 0.000000409 20 6 0.000001247 0.000000731 0.000000214 21 6 0.000000119 -0.000000302 0.000000224 22 6 -0.000000402 -0.000000117 -0.000000113 23 6 -0.000001190 0.000000231 -0.000000412 24 6 -0.000000704 -0.000000048 -0.000000380 25 6 -0.000000667 -0.000000062 -0.000000240 26 6 -0.000001114 0.000000087 -0.000000380 27 6 -0.000000983 0.000000230 -0.000000394 28 6 -0.000000585 -0.000000179 -0.000000049 29 6 -0.000000181 -0.000000404 0.000000196 30 6 -0.000000159 -0.000000245 0.000000036 31 6 -0.000000494 -0.000000030 0.000000067 32 1 -0.000000018 0.000000052 0.000000001 33 1 0.000001217 -0.000000959 0.000000719 34 1 -0.000000168 0.000000862 -0.000000396 35 1 0.000001628 0.000001609 0.000000165 36 1 0.000000439 -0.000000559 0.000000323 37 1 -0.000001614 0.000000290 -0.000000706 38 1 -0.000001518 0.000000184 -0.000000648 39 1 -0.000001402 0.000000131 -0.000000585 40 1 0.000000338 -0.000000457 0.000000242 41 1 0.000000227 -0.000000355 0.000000189 42 1 0.000000633 -0.000000974 0.000000534 43 1 -0.000000153 -0.000001219 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000094 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 116 DE= -5.91D-12 DEPred=-1.02D-11 R= 5.81D-01 Trust test= 5.81D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00190 0.00293 0.00436 0.00873 Eigenvalues --- 0.01165 0.01456 0.01545 0.01586 0.01828 Eigenvalues --- 0.01894 0.01974 0.02023 0.02067 0.02120 Eigenvalues --- 0.02143 0.02169 0.02183 0.02193 0.02215 Eigenvalues --- 0.02233 0.02239 0.02273 0.02345 0.02404 Eigenvalues --- 0.02489 0.02532 0.02594 0.02610 0.02802 Eigenvalues --- 0.03547 0.03707 0.05089 0.05275 0.05780 Eigenvalues --- 0.05851 0.05931 0.06651 0.06741 0.07483 Eigenvalues --- 0.08230 0.08509 0.09296 0.10526 0.12354 Eigenvalues --- 0.13284 0.14503 0.15778 0.15872 0.15928 Eigenvalues --- 0.15986 0.16002 0.16014 0.16040 0.16075 Eigenvalues --- 0.16798 0.17661 0.19756 0.20669 0.21148 Eigenvalues --- 0.22045 0.22465 0.22863 0.23056 0.23976 Eigenvalues --- 0.24159 0.24280 0.24346 0.24885 0.25014 Eigenvalues --- 0.25681 0.25893 0.26269 0.27161 0.28869 Eigenvalues --- 0.29629 0.30073 0.30616 0.31850 0.32486 Eigenvalues --- 0.33298 0.34310 0.34401 0.34956 0.35030 Eigenvalues --- 0.35276 0.35356 0.35384 0.35442 0.35473 Eigenvalues --- 0.35488 0.35647 0.35763 0.35868 0.35997 Eigenvalues --- 0.36161 0.36444 0.36848 0.40964 0.42355 Eigenvalues --- 0.42718 0.42814 0.45603 0.46187 0.46480 Eigenvalues --- 0.46928 0.47694 0.48471 0.49191 0.49772 Eigenvalues --- 0.51595 0.51939 0.52555 0.53166 0.53350 Eigenvalues --- 0.55153 0.56406 0.56899 0.59268 0.60658 Eigenvalues --- 0.64969 0.67936 1.32874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.38264897D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11241 0.88759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 -0.00000 2.86515 R19 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 -0.00000 0.00000 2.79819 R24 2.77943 0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53955 0.00000 -0.00000 0.00000 -0.00000 2.53955 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000022 0.000004 NO Predicted change in Energy=-2.806430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709333 5.285932 7.306052 2 9 0 -1.132007 7.888789 3.767511 3 9 0 3.824143 9.716027 3.925564 4 8 0 3.137193 5.681917 4.877139 5 1 0 3.382462 5.430042 3.960824 6 7 0 5.340624 7.387226 0.974995 7 7 0 4.515204 5.989798 2.530327 8 7 0 5.004570 7.109600 3.115726 9 7 0 2.011235 7.549451 8.469802 10 7 0 -0.426760 9.364342 15.448256 11 6 0 4.736966 6.207077 1.248170 12 6 0 5.486745 7.928397 2.170740 13 6 0 4.929783 7.268087 4.558641 14 6 0 3.523757 6.994309 5.055544 15 6 0 2.376777 8.047393 4.913046 16 6 0 1.038663 7.524834 4.553915 17 6 0 0.082896 8.355079 4.103151 18 6 0 0.275951 9.786771 4.206030 19 6 0 1.551944 10.216184 4.186386 20 6 0 2.586376 9.399777 4.374153 21 6 0 3.027490 7.622820 6.287178 22 6 0 2.277765 6.933943 7.357451 23 6 0 1.070690 5.488961 8.885068 24 6 0 1.324049 6.746127 9.352992 25 6 0 0.940341 7.292937 10.667592 26 6 0 0.255364 6.518253 11.610261 27 6 0 -0.098423 7.045789 12.839143 28 6 0 0.231072 8.369216 13.147872 29 6 0 0.915422 9.152996 12.215232 30 6 0 1.264194 8.615036 10.988327 31 6 0 -0.133025 8.920120 14.420703 32 1 0 4.453371 5.489545 0.491663 33 1 0 5.923029 8.890424 2.394965 34 1 0 0.834124 6.469450 4.670657 35 1 0 -0.580738 10.405325 4.467100 36 1 0 3.631573 8.428649 6.690253 37 1 0 0.555327 4.676030 9.373825 38 1 0 -0.006933 5.490349 11.388601 39 1 0 -0.628860 6.437769 13.562650 40 1 0 1.170559 10.178784 12.454904 41 1 0 1.794128 9.215706 10.260123 42 1 0 5.267070 8.269149 4.807791 43 1 0 5.591557 6.537587 5.030677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231572 0.000000 3 F 5.960357 5.284620 0.000000 4 O 2.845208 4.932304 4.201362 0.000000 5 H 3.743084 5.144244 4.308827 0.981443 0.000000 6 N 7.594998 7.067154 4.053257 4.794780 4.071872 7 N 5.583537 6.085046 4.038445 2.738838 1.908600 8 N 5.634109 6.220092 2.973669 2.937338 2.483212 9 N 2.563002 5.666274 5.350774 4.202701 5.167499 10 N 9.353705 11.794678 12.286833 11.747788 12.725957 11 C 6.834691 6.604550 4.507151 4.000560 3.130009 12 C 6.900934 6.808753 3.006538 4.229853 3.724806 13 C 4.674239 6.144629 2.759644 2.414696 2.475883 14 C 3.357898 4.912766 2.962234 1.379723 1.914500 15 C 3.714515 3.694452 2.419572 2.484954 2.961192 16 C 3.610642 2.337243 3.599312 2.811520 3.198954 17 C 4.724779 1.343901 3.985053 4.132019 4.411716 18 C 5.649979 2.403536 3.559962 5.048457 5.356457 19 C 5.836477 3.577124 2.341169 4.852807 5.129214 20 C 5.127276 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870409 3.254749 2.401531 3.216552 22 C 1.744046 5.042415 4.680718 2.908287 3.875455 23 C 1.715336 6.066337 7.074339 4.513443 5.440216 24 C 2.543733 6.207696 6.672912 4.945027 5.919850 25 C 3.989908 7.229163 7.722864 6.399289 7.376657 26 C 4.707320 8.081578 9.056297 7.371522 8.335277 27 C 6.081132 9.169158 10.097949 8.701889 9.672215 28 C 6.768956 9.491047 9.988745 9.169087 10.147505 29 C 6.299566 8.783746 8.803196 8.416191 9.385197 30 C 4.983998 7.642605 7.592637 7.032634 8.001066 31 C 8.198772 10.749517 11.244580 10.595278 11.573606 32 H 7.348952 6.905360 5.481857 4.582764 3.631179 33 H 7.407184 7.256769 2.725743 4.921036 4.569534 34 H 3.018611 2.587638 4.476118 2.442738 2.842228 35 H 6.285878 2.669509 4.491255 6.025092 6.380965 36 H 3.735088 5.614764 3.055803 3.328113 4.062448 37 H 2.445280 6.678299 8.109887 5.281858 6.153195 38 H 4.433347 8.068415 9.393105 7.233351 8.164772 39 H 6.777823 9.914805 11.110789 9.496977 10.454725 40 H 7.123268 9.274518 8.944567 9.028399 9.979602 41 H 4.916997 7.244101 6.670676 6.577843 7.518992 42 H 5.272417 6.494232 2.225718 3.351859 3.511357 43 H 4.670721 6.973353 3.800988 2.603776 2.692831 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202639 6.631722 6.149768 0.000000 10 N 15.704999 14.236693 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436153 12 C 1.320615 2.198035 1.340119 7.204231 14.605612 13 C 3.609086 2.433096 1.453518 4.888176 12.315460 14 C 4.484001 2.892876 2.443152 3.775323 11.368030 15 C 4.972772 3.805774 3.318902 3.609997 10.981112 16 C 5.597720 4.305530 4.239013 4.034932 11.145309 17 C 6.194013 5.264379 5.171954 4.840989 11.401305 18 C 6.469027 5.932643 5.542188 5.118257 11.272084 19 C 5.715779 5.420866 4.766320 5.066563 11.466063 20 C 4.815654 4.329900 3.560367 4.530875 11.476758 21 C 5.798740 4.358209 3.772314 2.408735 9.944349 22 C 7.093823 5.403580 5.045647 1.298928 8.870311 23 C 9.187220 7.245568 7.168487 2.302758 7.767648 24 C 9.313148 7.569958 7.251334 1.377527 6.860949 25 C 10.645085 8.982923 8.578010 2.458231 5.386504 26 C 11.820486 10.043441 9.749963 3.742852 4.826564 27 C 13.055950 11.343384 10.981323 4.878061 3.505847 28 C 13.238232 11.693917 11.181095 5.072015 2.591290 29 C 12.208329 10.805630 10.183203 4.219053 3.506930 30 C 10.880792 9.433913 8.845033 2.834874 4.828224 31 C 14.597865 13.098621 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202759 33 H 2.148282 3.227062 2.129413 7.348740 14.523526 34 H 5.899895 4.285023 4.496690 4.121346 11.230622 35 H 7.507746 7.015454 6.624476 5.558414 11.031461 36 H 6.055543 4.902426 4.049970 2.562280 9.697845 37 H 10.039422 8.014991 8.054926 3.345665 7.735856 38 H 11.859077 9.958323 9.807018 4.102718 5.627155 39 H 13.963712 12.180896 11.888024 5.843205 3.487289 40 H 12.528789 11.279693 10.551766 4.847800 3.489255 41 H 10.106166 8.806844 8.110798 2.455360 5.645454 42 H 3.933640 3.308714 2.067981 4.952650 12.117699 43 H 4.151315 2.776753 2.082976 5.066572 12.358667 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072800 3.612192 1.516171 0.000000 15 C 4.731656 4.148048 2.692724 1.563603 0.000000 16 C 5.132434 5.062392 3.899585 2.590132 1.480741 17 C 5.867299 5.754811 4.988120 3.820769 2.452039 18 C 6.439239 5.894771 5.303419 4.366664 2.817584 19 C 5.903424 4.977897 4.498850 3.876075 2.431469 20 C 4.958845 3.928375 3.173279 2.670066 1.470810 21 C 5.506200 4.804828 2.594686 1.469092 1.578584 22 C 6.625656 6.179681 3.870167 2.618190 2.687878 23 C 8.501734 8.398487 6.064311 4.790498 4.901877 24 C 8.810602 8.385138 6.021592 4.834085 4.744960 25 C 10.213666 9.657644 7.296270 6.185330 5.978909 26 C 11.294004 10.883952 8.493397 7.339847 7.189670 27 C 12.587099 12.074266 9.690149 8.585293 8.363781 28 C 12.906620 12.178417 9.852171 8.844090 8.515866 29 C 11.981615 11.103534 8.848241 7.919879 7.528601 30 C 10.617395 9.800574 7.522744 6.552122 6.202346 31 C 14.303602 13.513952 11.208100 10.236553 9.871995 32 H 1.080547 3.136106 4.464358 4.894640 5.513933 33 H 3.149958 1.079869 2.880974 4.053447 4.430275 34 H 5.197540 5.479506 4.174301 2.767262 2.220007 35 H 7.500985 6.944263 6.341647 5.369188 3.808623 36 H 5.981099 4.910999 2.752458 2.177436 2.208695 37 H 9.265877 9.315642 7.002901 5.730057 5.880673 38 H 11.218138 11.004250 8.612774 7.405085 7.358896 39 H 13.434720 13.015306 10.614147 9.482870 9.297332 40 H 12.413081 11.377949 9.217098 8.392196 7.929527 41 H 9.946228 8.985027 6.792088 5.917252 5.504150 42 H 4.147776 2.668034 1.085340 2.173876 2.900698 43 H 3.891904 3.181914 1.092883 2.117784 3.553613 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764398 2.372497 1.346454 0.000000 20 C 2.437856 2.726216 2.348636 1.331100 0.000000 21 C 2.639931 3.738558 4.072447 3.649123 2.647985 22 C 3.121593 4.174632 4.698653 4.621210 3.882737 23 C 4.785885 5.661899 6.402826 6.682504 6.159557 24 C 4.870212 5.629389 6.069204 6.227925 5.781364 25 C 6.118864 6.704868 6.957903 7.136208 6.837805 26 C 7.170689 7.730484 8.093594 8.394625 8.130071 27 C 8.376601 8.835422 9.065527 9.361908 9.187244 28 C 8.673021 9.045946 9.053619 9.244687 9.142629 29 C 7.833382 8.193634 8.059647 8.123909 8.020942 30 C 6.530013 6.990615 6.953354 6.993774 6.790529 31 C 10.033602 10.335269 10.259527 10.452758 10.419135 32 H 5.683707 6.352573 7.050781 6.664111 5.818017 33 H 5.512072 6.108326 5.997740 4.906446 3.912784 34 H 1.081342 2.107606 3.395888 3.845490 3.427115 35 H 3.305635 2.185493 1.088432 2.159376 3.324211 36 H 3.479081 4.392223 4.390451 3.713420 2.720266 37 H 5.619682 6.445044 7.273502 7.654807 7.171866 38 H 7.207311 7.828955 8.374281 8.754171 8.438682 39 H 9.226031 9.678057 9.979019 10.341501 10.175446 40 H 8.335854 8.617464 8.306498 8.277393 8.240747 41 H 5.999216 6.448047 6.267617 6.160348 5.941901 42 H 4.300917 5.232548 5.251339 4.240195 2.941510 43 H 4.683034 5.874430 6.284338 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772729 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338138 7.345651 9.049408 9.481287 10.915271 33 H 5.014010 6.460808 8.788435 8.611781 9.788540 34 H 2.958759 3.085242 4.333427 4.716019 6.054143 35 H 4.906560 5.345621 6.812950 6.394520 7.102587 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454522 3.723689 4.037669 2.672580 2.142902 42 H 2.760805 4.149637 6.477904 6.206921 7.349207 43 H 3.054663 4.068439 6.032760 6.077625 7.347053 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649174 12.782020 11.406993 33 H 11.075708 12.195959 12.177646 11.026456 9.778878 34 H 6.963868 8.241722 8.708385 8.008036 6.685915 35 H 8.175154 9.033837 8.953244 7.990017 7.009658 36 H 6.265372 7.323525 7.298478 6.198996 4.910465 37 H 2.912973 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628814 9.735899 9.743113 8.636447 7.371681 43 H 8.471497 9.675034 9.898411 8.962391 7.650847 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464585 4.165145 0.000000 34 H 10.099731 5.614548 6.077568 0.000000 35 H 10.073753 8.081537 6.991971 4.187408 0.000000 36 H 8.612409 6.909139 4.890144 3.967739 5.156862 37 H 6.630016 9.733928 9.761036 5.041217 7.628330 38 H 4.579614 11.774446 11.296480 6.840818 8.508432 39 H 2.672859 14.056276 13.178010 9.011596 9.923348 40 H 2.673562 13.262162 11.200366 8.629418 8.180671 41 H 4.594748 10.787895 8.889002 6.301243 6.372935 42 H 11.045038 5.197814 2.576431 4.786306 6.235077 43 H 11.252551 4.795467 3.548619 4.771522 7.305768 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629239 2.244677 0.000000 39 H 8.327348 4.695985 2.451711 0.000000 40 H 6.507746 6.336549 4.950243 4.296534 0.000000 41 H 4.091410 4.788404 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879408 10.712772 8.882929 43 H 3.189333 6.905935 8.535983 10.559267 9.376710 41 42 43 41 H 0.000000 42 H 6.533393 0.000000 43 H 6.995706 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194849 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8970302413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000025 0.000018 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1679 175. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001030 0.000000176 -0.000000434 2 9 0.000000565 0.000001975 -0.000000415 3 9 0.000001332 -0.000000251 0.000000539 4 8 -0.000000541 -0.000000106 -0.000000179 5 1 -0.000000545 -0.000000062 -0.000000188 6 7 0.000000786 -0.000000479 0.000000367 7 7 -0.000000084 -0.000000236 0.000000099 8 7 0.000000308 -0.000000766 0.000000331 9 7 -0.000000231 -0.000000174 -0.000000102 10 7 -0.000000460 -0.000000165 0.000000086 11 6 0.000000172 -0.000000221 0.000000142 12 6 0.000000785 -0.000000666 0.000000573 13 6 0.000000247 -0.000000806 0.000000295 14 6 -0.000000050 -0.000000341 0.000000131 15 6 0.000000432 0.000000250 0.000000179 16 6 0.000000306 0.000000887 -0.000000207 17 6 0.000000801 0.000001248 -0.000000147 18 6 0.000001294 0.000001349 0.000000083 19 6 0.000001529 0.000000701 0.000000345 20 6 0.000001236 0.000000175 0.000000353 21 6 0.000000096 -0.000000229 0.000000119 22 6 -0.000000385 -0.000000127 -0.000000092 23 6 -0.000001227 0.000000116 -0.000000486 24 6 -0.000000709 -0.000000023 -0.000000243 25 6 -0.000000674 -0.000000072 -0.000000209 26 6 -0.000001157 0.000000073 -0.000000401 27 6 -0.000001080 0.000000037 -0.000000426 28 6 -0.000000529 -0.000000140 -0.000000140 29 6 -0.000000053 -0.000000330 0.000000077 30 6 -0.000000111 -0.000000208 0.000000060 31 6 -0.000000421 -0.000000289 -0.000000305 32 1 -0.000000019 0.000000019 -0.000000021 33 1 0.000001234 -0.000000920 0.000000732 34 1 -0.000000167 0.000000980 -0.000000374 35 1 0.000001577 0.000001602 0.000000081 36 1 0.000000410 -0.000000636 0.000000349 37 1 -0.000001627 0.000000309 -0.000000682 38 1 -0.000001567 0.000000244 -0.000000654 39 1 -0.000001454 0.000000164 -0.000000590 40 1 0.000000378 -0.000000463 0.000000282 41 1 0.000000259 -0.000000388 0.000000223 42 1 0.000000602 -0.000001030 0.000000548 43 1 -0.000000229 -0.000001178 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000027 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 117 DE= 6.82D-12 DEPred=-2.81D-11 R=-2.43D-01 Trust test=-2.43D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00093 0.00250 0.00346 0.00376 0.00904 Eigenvalues --- 0.01127 0.01511 0.01537 0.01594 0.01828 Eigenvalues --- 0.01887 0.01972 0.02013 0.02066 0.02120 Eigenvalues --- 0.02143 0.02172 0.02183 0.02209 0.02216 Eigenvalues --- 0.02233 0.02239 0.02288 0.02347 0.02408 Eigenvalues --- 0.02459 0.02534 0.02596 0.02612 0.02839 Eigenvalues --- 0.03566 0.03724 0.04569 0.05254 0.05686 Eigenvalues --- 0.05845 0.05935 0.06604 0.06657 0.07485 Eigenvalues --- 0.08359 0.08460 0.09246 0.10680 0.12570 Eigenvalues --- 0.13250 0.14294 0.15788 0.15875 0.15934 Eigenvalues --- 0.15998 0.16003 0.16017 0.16042 0.16084 Eigenvalues --- 0.16833 0.17725 0.19866 0.20650 0.21123 Eigenvalues --- 0.22055 0.22436 0.22856 0.23046 0.23987 Eigenvalues --- 0.24134 0.24323 0.24398 0.24869 0.25013 Eigenvalues --- 0.25690 0.25876 0.26333 0.27214 0.28801 Eigenvalues --- 0.29757 0.30008 0.30729 0.31968 0.32613 Eigenvalues --- 0.33300 0.34291 0.34406 0.34952 0.35009 Eigenvalues --- 0.35244 0.35359 0.35387 0.35462 0.35472 Eigenvalues --- 0.35492 0.35659 0.35770 0.35851 0.35999 Eigenvalues --- 0.36178 0.36423 0.36887 0.41008 0.42606 Eigenvalues --- 0.42813 0.43143 0.45252 0.46167 0.46475 Eigenvalues --- 0.46902 0.47688 0.48427 0.49497 0.49980 Eigenvalues --- 0.51595 0.51955 0.52449 0.53096 0.53530 Eigenvalues --- 0.55153 0.56383 0.57085 0.59268 0.60717 Eigenvalues --- 0.64979 0.67871 1.30201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.25404696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70373 0.29627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 0.00000 2.18709 R16 2.04194 0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 -0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79819 -0.00000 -0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 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-0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.440351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709338 5.285932 7.306052 2 9 0 -1.132016 7.888785 3.767524 3 9 0 3.824131 9.716025 3.925543 4 8 0 3.137194 5.681918 4.877138 5 1 0 3.382462 5.430044 3.960823 6 7 0 5.340640 7.387219 0.974995 7 7 0 4.515202 5.989801 2.530326 8 7 0 5.004572 7.109601 3.115725 9 7 0 2.011233 7.549454 8.469799 10 7 0 -0.426758 9.364341 15.448256 11 6 0 4.736973 6.207075 1.248171 12 6 0 5.486758 7.928392 2.170740 13 6 0 4.929782 7.268093 4.558640 14 6 0 3.523756 6.994312 5.055541 15 6 0 2.376775 8.047392 4.913044 16 6 0 1.038659 7.524832 4.553915 17 6 0 0.082889 8.355076 4.103159 18 6 0 0.275942 9.786769 4.206043 19 6 0 1.551934 10.216181 4.186390 20 6 0 2.586370 9.399777 4.374148 21 6 0 3.027488 7.622823 6.287176 22 6 0 2.277764 6.933945 7.357449 23 6 0 1.070694 5.488961 8.885068 24 6 0 1.324049 6.746128 9.352990 25 6 0 0.940341 7.292938 10.667591 26 6 0 0.255353 6.518257 11.610255 27 6 0 -0.098433 7.045793 12.839137 28 6 0 0.231072 8.369216 13.147872 29 6 0 0.915432 9.152992 12.215236 30 6 0 1.264204 8.615034 10.988330 31 6 0 -0.133024 8.920120 14.420702 32 1 0 4.453377 5.489543 0.491664 33 1 0 5.923048 8.890417 2.394965 34 1 0 0.834124 6.469447 4.670654 35 1 0 -0.580745 10.405321 4.467123 36 1 0 3.631570 8.428653 6.690251 37 1 0 0.555335 4.676029 9.373826 38 1 0 -0.006952 5.490357 11.388591 39 1 0 -0.628878 6.437776 13.562640 40 1 0 1.170578 10.178778 12.454911 41 1 0 1.794145 9.215701 10.260130 42 1 0 5.267064 8.269156 4.807787 43 1 0 5.591557 6.537596 5.030679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231569 0.000000 3 F 5.960362 5.284616 0.000000 4 O 2.845207 4.932308 4.201361 0.000000 5 H 3.743083 5.144248 4.308823 0.981443 0.000000 6 N 7.595002 7.067182 4.053255 4.794783 4.071875 7 N 5.583535 6.085052 4.038434 2.738836 1.908598 8 N 5.634109 6.220103 2.973666 2.937338 2.483212 9 N 2.563002 5.666265 5.350784 4.202701 5.167498 10 N 9.353705 11.794666 12.286848 11.747788 12.725957 11 C 6.834692 6.604568 4.507142 4.000561 3.130010 12 C 6.900937 6.808777 3.006542 4.229856 3.724809 13 C 4.674237 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714515 3.694453 2.419573 2.484954 2.961190 16 C 3.610642 2.337243 3.599310 2.811522 3.198954 17 C 4.724775 1.343901 3.985050 4.132022 4.411719 18 C 5.649974 2.403536 3.559962 5.048459 5.356459 19 C 5.836473 3.577123 2.341170 4.852806 5.129213 20 C 5.127277 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042409 4.680726 2.908288 3.875455 23 C 1.715336 6.066329 7.074346 4.513442 5.440215 24 C 2.543733 6.207685 6.672921 4.945027 5.919849 25 C 3.989908 7.229151 7.722875 6.399289 7.376657 26 C 4.707320 8.081557 9.056306 7.371522 8.335276 27 C 6.081132 9.169138 10.097960 8.701889 9.672215 28 C 6.768956 9.491035 9.988759 9.169087 10.147505 29 C 6.299566 8.783741 8.803212 8.416191 9.385197 30 C 4.983998 7.642601 7.592652 7.032634 8.001065 31 C 8.198772 10.749505 11.244594 10.595277 11.573606 32 H 7.348952 6.905377 5.481846 4.582764 3.631179 33 H 7.407189 7.256797 2.725757 4.921040 4.569537 34 H 3.018614 2.587638 4.476114 2.442738 2.842226 35 H 6.285868 2.669512 4.491255 6.025091 6.380967 36 H 3.735088 5.614761 3.055816 3.328113 4.062448 37 H 2.445280 6.678292 8.109894 5.281857 6.153194 38 H 4.433347 8.068388 9.393112 7.233351 8.164772 39 H 6.777823 9.914781 11.110798 9.496977 10.454725 40 H 7.123268 9.274519 8.944585 9.028399 9.979602 41 H 4.916997 7.244105 6.670694 6.577843 7.518991 42 H 5.272416 6.494232 2.225722 3.351859 3.511358 43 H 4.670719 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149769 0.000000 10 N 15.705005 14.236692 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605617 13 C 3.609086 2.433097 1.453518 4.888176 12.315459 14 C 4.484005 2.892874 2.443153 3.775323 11.368030 15 C 4.972782 3.805771 3.318904 3.609996 10.981113 16 C 5.597736 4.305529 4.239018 4.034929 11.145308 17 C 6.194039 5.264383 5.171963 4.840980 11.401297 18 C 6.469055 5.932648 5.542198 5.118245 11.272071 19 C 5.715801 5.420866 4.766326 5.066555 11.466057 20 C 4.815666 4.329897 3.560370 4.530876 11.476762 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168486 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578011 2.458231 5.386504 26 C 11.820490 10.043440 9.749964 3.742852 4.826564 27 C 13.055955 11.343382 10.981324 4.878061 3.505847 28 C 13.238237 11.693915 11.181095 5.072016 2.591289 29 C 12.208335 10.805628 10.183203 4.219054 3.506930 30 C 10.880797 9.433911 8.845032 2.834874 4.828224 31 C 14.597871 13.098619 12.548920 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348748 14.523534 34 H 5.899906 4.285020 4.496692 4.121348 11.230625 35 H 7.507776 7.015460 6.624486 5.558394 11.031438 36 H 6.055547 4.902425 4.049971 2.562280 9.697845 37 H 10.039426 8.014988 8.054925 3.345665 7.735856 38 H 11.859081 9.958322 9.807020 4.102718 5.627154 39 H 13.963717 12.180894 11.888025 5.843205 3.487288 40 H 12.528795 11.279691 10.551766 4.847800 3.489255 41 H 10.106172 8.806841 8.110797 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117699 43 H 4.151312 2.776758 2.082976 5.066570 12.358662 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731659 4.148058 2.692723 1.563601 0.000000 16 C 5.132442 5.062407 3.899586 2.590132 1.480741 17 C 5.867314 5.754833 4.988123 3.820769 2.452039 18 C 6.439255 5.894796 5.303421 4.366664 2.817584 19 C 5.903434 4.977917 4.498850 3.876073 2.431467 20 C 4.958848 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625657 6.179686 3.870166 2.618190 2.687878 23 C 8.501735 8.398491 6.064310 4.790498 4.901877 24 C 8.810603 8.385142 6.021591 4.834085 4.744960 25 C 10.213667 9.657649 7.296269 6.185330 5.978909 26 C 11.294005 10.883957 8.493398 7.339847 7.189668 27 C 12.587101 12.074271 9.690149 8.585293 8.363780 28 C 12.906622 12.178422 9.852170 8.844090 8.515868 29 C 11.981616 11.103538 8.848238 7.919879 7.528605 30 C 10.617396 9.800578 7.522741 6.552122 6.202350 31 C 14.303604 13.513957 11.208099 10.236553 9.871997 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053453 4.430290 34 H 5.197544 5.479515 4.174301 2.767262 2.220008 35 H 7.501003 6.944288 6.341647 5.369185 3.808621 36 H 5.981100 4.911004 2.752457 2.177437 2.208696 37 H 9.265877 9.315645 7.002899 5.730056 5.880673 38 H 11.218139 11.004255 8.612777 7.405086 7.358892 39 H 13.434722 13.015311 10.614149 9.482870 9.297329 40 H 12.413083 11.377953 9.217093 8.392196 7.929532 41 H 9.946230 8.985031 6.792083 5.917252 5.504156 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121591 4.174626 4.698645 4.621204 3.882738 23 C 4.785884 5.661893 6.402817 6.682498 6.159558 24 C 4.870210 5.629380 6.069192 6.227918 5.781365 25 C 6.118862 6.704858 6.957889 7.136201 6.837807 26 C 7.170682 7.730468 8.093575 8.394613 8.130070 27 C 8.376596 8.835406 9.065508 9.361896 9.187244 28 C 8.673019 9.045937 9.053606 9.244680 9.142631 29 C 7.833385 8.193631 8.059640 8.123907 8.020948 30 C 6.530016 6.990613 6.953348 6.993772 6.790534 31 C 10.033601 10.335260 10.259513 10.452751 10.419138 32 H 5.683713 6.352586 7.050796 6.664119 5.818018 33 H 5.512090 6.108353 5.997770 4.906474 3.912804 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392220 4.390445 3.713416 2.720268 37 H 5.619682 6.445039 7.273494 7.654802 7.171867 38 H 7.207300 7.828933 8.374257 8.754155 8.438678 39 H 9.226023 9.678039 9.978997 10.341487 10.175444 40 H 8.335860 8.617466 8.306496 8.277395 8.240755 41 H 5.999224 6.448051 6.267618 6.160353 5.941910 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795216 29 C 6.476426 5.511644 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481287 10.915271 33 H 5.014017 6.460815 8.788441 8.611788 9.788547 34 H 2.958761 3.085243 4.333429 4.716021 6.054145 35 H 4.906551 5.345607 6.812935 6.394500 7.102565 36 H 1.084779 2.124170 4.474047 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723689 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477903 6.206920 7.349207 43 H 3.054661 4.068437 6.032757 6.077622 7.347049 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649175 12.782021 11.406995 33 H 11.075716 12.195967 12.177653 11.026463 9.778885 34 H 6.963866 8.241720 8.708388 8.008043 6.685922 35 H 8.175124 9.033807 8.953221 7.990002 7.009644 36 H 6.265373 7.323526 7.298478 6.198995 4.910464 37 H 2.912973 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628816 9.735901 9.743112 8.636445 7.371678 43 H 8.471498 9.675033 9.898406 8.962383 7.650840 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464593 4.165145 0.000000 34 H 10.099734 5.614549 6.077582 0.000000 35 H 10.073729 8.081556 6.992002 4.187408 0.000000 36 H 8.612409 6.909140 4.890151 3.967740 5.156851 37 H 6.630015 9.733928 9.761041 5.041220 7.628316 38 H 4.579614 11.774445 11.296487 6.840812 8.508397 39 H 2.672859 14.056276 13.178018 9.011593 9.923314 40 H 2.673562 13.262164 11.200374 8.629427 8.180661 41 H 4.594748 10.787897 8.889009 6.301254 6.372930 42 H 11.045037 5.197813 2.576430 4.786305 6.235072 43 H 11.252546 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629240 2.244677 0.000000 39 H 8.327349 4.695985 2.451711 0.000000 40 H 6.507744 6.336549 4.950243 4.296534 0.000000 41 H 4.091408 4.788404 4.289005 4.949190 2.476574 42 H 2.498790 7.480620 8.879412 10.712775 8.882926 43 H 3.189330 6.905932 8.535986 10.559268 9.376700 41 42 43 41 H 0.000000 42 H 6.533388 0.000000 43 H 6.995695 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194848 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968725501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000009 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3328 3221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2615 607. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001079 0.000000183 -0.000000439 2 9 0.000000651 0.000002006 -0.000000418 3 9 0.000001449 -0.000000234 0.000000602 4 8 -0.000000614 -0.000000061 -0.000000015 5 1 -0.000000495 -0.000000085 -0.000000301 6 7 0.000000568 -0.000000466 0.000000634 7 7 -0.000000056 -0.000000505 0.000000085 8 7 0.000000335 -0.000000552 0.000000421 9 7 -0.000000216 -0.000000203 0.000000013 10 7 -0.000000425 -0.000000198 -0.000000051 11 6 0.000000305 -0.000000082 -0.000000028 12 6 0.000000873 -0.000000671 0.000000271 13 6 0.000000248 -0.000000854 0.000000353 14 6 0.000000052 -0.000000384 0.000000076 15 6 0.000000496 0.000000306 0.000000077 16 6 0.000000355 0.000000774 -0.000000117 17 6 0.000000554 0.000001462 -0.000000177 18 6 0.000001378 0.000001207 0.000000049 19 6 0.000001627 0.000000619 0.000000403 20 6 0.000000988 0.000000277 0.000000320 21 6 0.000000090 -0.000000251 0.000000060 22 6 -0.000000355 -0.000000110 -0.000000077 23 6 -0.000001244 0.000000124 -0.000000422 24 6 -0.000000717 -0.000000045 -0.000000298 25 6 -0.000000673 -0.000000130 -0.000000227 26 6 -0.000001146 0.000000079 -0.000000392 27 6 -0.000001060 -0.000000150 -0.000000516 28 6 -0.000000491 -0.000000114 -0.000000227 29 6 -0.000000012 -0.000000307 -0.000000080 30 6 -0.000000106 -0.000000153 0.000000068 31 6 -0.000000522 -0.000000180 0.000000044 32 1 -0.000000029 0.000000022 0.000000022 33 1 0.000001189 -0.000000942 0.000000734 34 1 -0.000000187 0.000000935 -0.000000328 35 1 0.000001549 0.000001607 0.000000021 36 1 0.000000408 -0.000000622 0.000000341 37 1 -0.000001631 0.000000333 -0.000000698 38 1 -0.000001538 0.000000242 -0.000000625 39 1 -0.000001439 0.000000141 -0.000000545 40 1 0.000000345 -0.000000410 0.000000284 41 1 0.000000207 -0.000000377 0.000000224 42 1 0.000000598 -0.000001030 0.000000536 43 1 -0.000000230 -0.000001205 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000049 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities 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 20 21 22 23 24 25 118 DE= 1.50D-11 DEPred=-4.44D-12 R=-3.38D+00 Trust test=-3.38D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00240 0.00293 0.00408 0.00872 Eigenvalues --- 0.01122 0.01482 0.01544 0.01584 0.01827 Eigenvalues --- 0.01884 0.01973 0.02021 0.02066 0.02120 Eigenvalues --- 0.02145 0.02171 0.02183 0.02207 0.02215 Eigenvalues --- 0.02233 0.02239 0.02280 0.02344 0.02407 Eigenvalues --- 0.02466 0.02534 0.02595 0.02615 0.02843 Eigenvalues --- 0.03549 0.03710 0.04917 0.05244 0.05683 Eigenvalues --- 0.05838 0.06043 0.06622 0.06660 0.07490 Eigenvalues --- 0.08257 0.08495 0.09271 0.10490 0.12446 Eigenvalues --- 0.13306 0.14723 0.15779 0.15878 0.15957 Eigenvalues --- 0.16000 0.16003 0.16018 0.16043 0.16084 Eigenvalues --- 0.16830 0.17673 0.19850 0.20636 0.21140 Eigenvalues --- 0.22058 0.22441 0.22894 0.23026 0.24002 Eigenvalues --- 0.24148 0.24334 0.24435 0.24855 0.25022 Eigenvalues --- 0.25747 0.25892 0.26465 0.27255 0.28829 Eigenvalues --- 0.29879 0.30242 0.31054 0.31876 0.32636 Eigenvalues --- 0.33306 0.34298 0.34450 0.34976 0.35070 Eigenvalues --- 0.35246 0.35361 0.35385 0.35473 0.35483 Eigenvalues --- 0.35521 0.35674 0.35777 0.35861 0.36004 Eigenvalues --- 0.36185 0.36472 0.36901 0.41173 0.42742 Eigenvalues --- 0.42860 0.43674 0.44971 0.46173 0.46518 Eigenvalues --- 0.46896 0.47732 0.48459 0.49512 0.50056 Eigenvalues --- 0.51831 0.51952 0.52454 0.53189 0.53511 Eigenvalues --- 0.55697 0.56395 0.57503 0.59345 0.60782 Eigenvalues --- 0.64975 0.67992 1.36286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.44577984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42036 0.57964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 -0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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-0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.121976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709334 5.285933 7.306052 2 9 0 -1.132010 7.888786 3.767512 3 9 0 3.824139 9.716027 3.925557 4 8 0 3.137193 5.681918 4.877139 5 1 0 3.382464 5.430042 3.960825 6 7 0 5.340626 7.387223 0.974995 7 7 0 4.515207 5.989797 2.530329 8 7 0 5.004571 7.109600 3.115726 9 7 0 2.011234 7.549453 8.469801 10 7 0 -0.426757 9.364340 15.448258 11 6 0 4.736970 6.207074 1.248172 12 6 0 5.486746 7.928396 2.170740 13 6 0 4.929783 7.268090 4.558641 14 6 0 3.523757 6.994311 5.055543 15 6 0 2.376776 8.047393 4.913045 16 6 0 1.038662 7.524834 4.553915 17 6 0 0.082894 8.355077 4.103151 18 6 0 0.275948 9.786770 4.206030 19 6 0 1.551940 10.216183 4.186385 20 6 0 2.586373 9.399778 4.374151 21 6 0 3.027489 7.622822 6.287178 22 6 0 2.277764 6.933944 7.357451 23 6 0 1.070690 5.488962 8.885068 24 6 0 1.324048 6.746128 9.352991 25 6 0 0.940341 7.292937 10.667592 26 6 0 0.255358 6.518255 11.610258 27 6 0 -0.098428 7.045790 12.839140 28 6 0 0.231073 8.369215 13.147873 29 6 0 0.915428 9.152993 12.215236 30 6 0 1.264200 8.615035 10.988330 31 6 0 -0.133023 8.920118 14.420704 32 1 0 4.453376 5.489540 0.491666 33 1 0 5.923029 8.890424 2.394963 34 1 0 0.834125 6.469449 4.670656 35 1 0 -0.580742 10.405323 4.467102 36 1 0 3.631572 8.428651 6.690252 37 1 0 0.555330 4.676030 9.373825 38 1 0 -0.006944 5.490353 11.388595 39 1 0 -0.628869 6.437772 13.562645 40 1 0 1.170571 10.178780 12.454910 41 1 0 1.794138 9.215704 10.260128 42 1 0 5.267068 8.269153 4.807790 43 1 0 5.591557 6.537591 5.030679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231571 0.000000 3 F 5.960358 5.284619 0.000000 4 O 2.845207 4.932305 4.201361 0.000000 5 H 3.743084 5.144246 4.308826 0.981443 0.000000 6 N 7.594997 7.067159 4.053255 4.794779 4.071871 7 N 5.583536 6.085050 4.038444 2.738837 1.908599 8 N 5.634109 6.220095 2.973669 2.937337 2.483211 9 N 2.563002 5.666273 5.350777 4.202701 5.167499 10 N 9.353705 11.794679 12.286839 11.747788 12.725957 11 C 6.834690 6.604555 4.507150 4.000559 3.130008 12 C 6.900933 6.808757 3.006538 4.229853 3.724805 13 C 4.674238 6.144630 2.759645 2.414697 2.475883 14 C 3.357897 4.912766 2.962235 1.379723 1.914500 15 C 3.714515 3.694452 2.419572 2.484954 2.961192 16 C 3.610642 2.337243 3.599312 2.811521 3.198956 17 C 4.724778 1.343901 3.985052 4.132020 4.411718 18 C 5.649979 2.403536 3.559962 5.048457 5.356458 19 C 5.836476 3.577124 2.341169 4.852806 5.129214 20 C 5.127276 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870408 3.254751 2.401532 3.216552 22 C 1.744046 5.042414 4.680721 2.908288 3.875455 23 C 1.715336 6.066335 7.074341 4.513443 5.440215 24 C 2.543732 6.207694 6.672915 4.945027 5.919850 25 C 3.989908 7.229161 7.722868 6.399289 7.376657 26 C 4.707320 8.081572 9.056300 7.371522 8.335277 27 C 6.081132 9.169154 10.097953 8.701888 9.672215 28 C 6.768956 9.491048 9.988750 9.169087 10.147505 29 C 6.299566 8.783750 8.803203 8.416191 9.385198 30 C 4.983998 7.642609 7.592643 7.032634 8.001066 31 C 8.198772 10.749518 11.244586 10.595277 11.573606 32 H 7.348951 6.905366 5.481855 4.582763 3.631178 33 H 7.407184 7.256772 2.725744 4.921036 4.569533 34 H 3.018610 2.587638 4.476117 2.442738 2.842229 35 H 6.285876 2.669509 4.491255 6.025092 6.380967 36 H 3.735088 5.614764 3.055807 3.328113 4.062448 37 H 2.445280 6.678298 8.109889 5.281858 6.153194 38 H 4.433347 8.068405 9.393107 7.233351 8.164772 39 H 6.777823 9.914798 11.110792 9.496977 10.454725 40 H 7.123268 9.274526 8.944575 9.028399 9.979602 41 H 4.916997 7.244109 6.670684 6.577843 7.518992 42 H 5.272417 6.494232 2.225718 3.351859 3.511357 43 H 4.670720 6.973354 3.800988 2.603777 2.692832 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202639 6.631722 6.149769 0.000000 10 N 15.705000 14.236693 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436153 12 C 1.320615 2.198035 1.340119 7.204232 14.605613 13 C 3.609086 2.433096 1.453518 4.888176 12.315459 14 C 4.484002 2.892876 2.443152 3.775323 11.368030 15 C 4.972774 3.805776 3.318904 3.609997 10.981113 16 C 5.597723 4.305532 4.239015 4.034931 11.145310 17 C 6.194018 5.264383 5.171957 4.840987 11.401307 18 C 6.469033 5.932647 5.542191 5.118256 11.272086 19 C 5.715784 5.420868 4.766322 5.066562 11.466066 20 C 4.815656 4.329901 3.560369 4.530876 11.476762 21 C 5.798741 4.358209 3.772314 2.408735 9.944349 22 C 7.093823 5.403579 5.045647 1.298928 8.870311 23 C 9.187220 7.245567 7.168486 2.302758 7.767648 24 C 9.313148 7.569957 7.251334 1.377527 6.860949 25 C 10.645085 8.982923 8.578010 2.458231 5.386504 26 C 11.820486 10.043441 9.749964 3.742852 4.826564 27 C 13.055950 11.343383 10.981323 4.878061 3.505847 28 C 13.238233 11.693916 11.181095 5.072015 2.591290 29 C 12.208331 10.805630 10.183203 4.219054 3.506930 30 C 10.880793 9.433913 8.845033 2.834874 4.828224 31 C 14.597866 13.098620 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202759 33 H 2.148282 3.227062 2.129413 7.348742 14.523528 34 H 5.899897 4.285025 4.496691 4.121346 11.230623 35 H 7.507752 7.015458 6.624479 5.558411 11.031462 36 H 6.055544 4.902427 4.049970 2.562280 9.697845 37 H 10.039422 8.014989 8.054925 3.345665 7.735856 38 H 11.859077 9.958322 9.807018 4.102718 5.627155 39 H 13.963713 12.180895 11.888024 5.843205 3.487289 40 H 12.528791 11.279693 10.551766 4.847800 3.489255 41 H 10.106168 8.806843 8.110797 2.455360 5.645454 42 H 3.933640 3.308714 2.067981 4.952651 12.117699 43 H 4.151315 2.776753 2.082976 5.066571 12.358663 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072800 3.612192 1.516172 0.000000 15 C 4.731658 4.148049 2.692724 1.563603 0.000000 16 C 5.132437 5.062395 3.899585 2.590132 1.480741 17 C 5.867304 5.754815 4.988121 3.820769 2.452039 18 C 6.439244 5.894775 5.303420 4.366665 2.817584 19 C 5.903428 4.977900 4.498850 3.876075 2.431468 20 C 4.958847 3.928377 3.173279 2.670066 1.470810 21 C 5.506200 4.804829 2.594686 1.469092 1.578584 22 C 6.625656 6.179682 3.870167 2.618190 2.687878 23 C 8.501734 8.398487 6.064311 4.790498 4.901877 24 C 8.810602 8.385138 6.021591 4.834085 4.744960 25 C 10.213666 9.657645 7.296270 6.185330 5.978909 26 C 11.294003 10.883953 8.493398 7.339847 7.189669 27 C 12.587099 12.074267 9.690149 8.585293 8.363781 28 C 12.906620 12.178418 9.852170 8.844090 8.515867 29 C 11.981615 11.103535 8.848240 7.919879 7.528604 30 C 10.617395 9.800575 7.522743 6.552122 6.202348 31 C 14.303602 13.513954 11.208099 10.236553 9.871997 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880974 4.053448 4.430277 34 H 5.197542 5.479507 4.174301 2.767262 2.220007 35 H 7.500990 6.944267 6.341647 5.369187 3.808623 36 H 5.981099 4.911000 2.752457 2.177437 2.208695 37 H 9.265876 9.315642 7.002900 5.730056 5.880673 38 H 11.218137 11.004251 8.612775 7.405085 7.358894 39 H 13.434720 13.015307 10.614148 9.482870 9.297331 40 H 12.413082 11.377950 9.217095 8.392196 7.929531 41 H 9.946229 8.985028 6.792086 5.917252 5.504154 42 H 4.147776 2.668034 1.085340 2.173876 2.900697 43 H 3.891904 3.181914 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764398 2.372497 1.346454 0.000000 20 C 2.437856 2.726216 2.348637 1.331100 0.000000 21 C 2.639931 3.738557 4.072447 3.649123 2.647985 22 C 3.121592 4.174630 4.698652 4.621209 3.882738 23 C 4.785884 5.661898 6.402825 6.682503 6.159558 24 C 4.870212 5.629387 6.069203 6.227924 5.781365 25 C 6.118864 6.704867 6.957902 7.136208 6.837807 26 C 7.170687 7.730480 8.093590 8.394623 8.130071 27 C 8.376600 8.835418 9.065524 9.361906 9.187245 28 C 8.673022 9.045947 9.053620 9.244688 9.142631 29 C 7.833386 8.193638 8.059651 8.123913 8.020946 30 C 6.530016 6.990619 6.953358 6.993778 6.790533 31 C 10.033604 10.335269 10.259528 10.452760 10.419138 32 H 5.683710 6.352578 7.050786 6.664115 5.818019 33 H 5.512074 6.108330 5.997744 4.906450 3.912786 34 H 1.081342 2.107606 3.395888 3.845490 3.427115 35 H 3.305635 2.185493 1.088432 2.159377 3.324211 36 H 3.479081 4.392223 4.390451 3.713420 2.720267 37 H 5.619682 6.445044 7.273501 7.654807 7.171867 38 H 7.207306 7.828947 8.374274 8.754166 8.438681 39 H 9.226028 9.678052 9.979014 10.341498 10.175446 40 H 8.335859 8.617471 8.306505 8.277400 8.240753 41 H 5.999222 6.448054 6.267625 6.160355 5.941907 42 H 4.300916 5.232548 5.251338 4.240194 2.941509 43 H 4.683034 5.874431 6.284338 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345651 9.049407 9.481286 10.915270 33 H 5.014011 6.460809 8.788436 8.611782 9.788541 34 H 2.958759 3.085241 4.333426 4.716019 6.054143 35 H 4.906559 5.345619 6.812949 6.394518 7.102586 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143201 5.894755 4.629098 3.402293 41 H 4.454522 3.723689 4.037669 2.672580 2.142902 42 H 2.760805 4.149637 6.477904 6.206921 7.349207 43 H 3.054662 4.068438 6.032759 6.077623 7.347051 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251451 13.649174 12.782021 11.406994 33 H 11.075710 12.195961 12.177648 11.026458 9.778880 34 H 6.963866 8.241720 8.708386 8.008039 6.685918 35 H 8.175148 9.033832 8.953244 7.990021 7.009662 36 H 6.265372 7.323525 7.298478 6.198996 4.910464 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628815 9.735900 9.743113 8.636446 7.371680 43 H 8.471497 9.675033 9.898408 8.962386 7.650843 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099732 5.614549 6.077570 0.000000 35 H 10.073753 8.081544 6.991975 4.187408 0.000000 36 H 8.612409 6.909140 4.890146 3.967739 5.156861 37 H 6.630015 9.733926 9.761037 5.041218 7.628328 38 H 4.579614 11.774444 11.296481 6.840814 8.508422 39 H 2.672859 14.056275 13.178012 9.011594 9.923341 40 H 2.673562 13.262163 11.200368 8.629422 8.180678 41 H 4.594748 10.787896 8.889003 6.301249 6.372943 42 H 11.045038 5.197813 2.576431 4.786306 6.235076 43 H 11.252548 4.795467 3.548619 4.771522 7.305768 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629240 2.244677 0.000000 39 H 8.327349 4.695985 2.451711 0.000000 40 H 6.507745 6.336549 4.950243 4.296534 0.000000 41 H 4.091409 4.788404 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879410 10.712774 8.882928 43 H 3.189331 6.905934 8.535984 10.559267 9.376704 41 42 43 41 H 0.000000 42 H 6.533391 0.000000 43 H 6.995700 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194848 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8969417743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000006 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1679 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001049 0.000000135 -0.000000416 2 9 0.000000558 0.000001957 -0.000000406 3 9 0.000001308 -0.000000270 0.000000548 4 8 -0.000000539 -0.000000125 -0.000000158 5 1 -0.000000550 -0.000000063 -0.000000183 6 7 0.000000847 -0.000000496 0.000000427 7 7 -0.000000217 -0.000000276 0.000000063 8 7 0.000000303 -0.000000643 0.000000281 9 7 -0.000000249 -0.000000175 -0.000000035 10 7 -0.000000412 -0.000000262 -0.000000115 11 6 0.000000182 -0.000000222 0.000000135 12 6 0.000000858 -0.000000696 0.000000557 13 6 0.000000169 -0.000000846 0.000000371 14 6 -0.000000012 -0.000000244 0.000000064 15 6 0.000000523 0.000000168 0.000000149 16 6 0.000000276 0.000000896 -0.000000215 17 6 0.000000757 0.000001321 -0.000000174 18 6 0.000001343 0.000001362 0.000000104 19 6 0.000001502 0.000000606 0.000000362 20 6 0.000001232 0.000000316 0.000000308 21 6 0.000000091 -0.000000267 0.000000136 22 6 -0.000000363 -0.000000121 -0.000000110 23 6 -0.000001199 0.000000166 -0.000000481 24 6 -0.000000724 -0.000000043 -0.000000259 25 6 -0.000000659 -0.000000065 -0.000000224 26 6 -0.000001155 0.000000086 -0.000000431 27 6 -0.000001080 0.000000088 -0.000000408 28 6 -0.000000541 -0.000000155 -0.000000133 29 6 -0.000000060 -0.000000333 0.000000115 30 6 -0.000000108 -0.000000257 0.000000055 31 6 -0.000000459 -0.000000188 -0.000000122 32 1 -0.000000024 0.000000031 -0.000000017 33 1 0.000001228 -0.000000948 0.000000733 34 1 -0.000000175 0.000000937 -0.000000384 35 1 0.000001595 0.000001597 0.000000118 36 1 0.000000409 -0.000000610 0.000000344 37 1 -0.000001625 0.000000307 -0.000000695 38 1 -0.000001569 0.000000233 -0.000000653 39 1 -0.000001454 0.000000161 -0.000000591 40 1 0.000000375 -0.000000466 0.000000278 41 1 0.000000261 -0.000000378 0.000000214 42 1 0.000000598 -0.000001018 0.000000544 43 1 -0.000000192 -0.000001200 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000647 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 0.000000043 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 119 DE= -2.73D-11 DEPred=-8.12D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00221 0.00304 0.00408 0.00947 Eigenvalues --- 0.01135 0.01534 0.01551 0.01585 0.01828 Eigenvalues --- 0.01889 0.01972 0.02018 0.02067 0.02120 Eigenvalues --- 0.02144 0.02172 0.02183 0.02213 0.02218 Eigenvalues --- 0.02234 0.02243 0.02280 0.02351 0.02406 Eigenvalues --- 0.02477 0.02534 0.02599 0.02620 0.02809 Eigenvalues --- 0.03561 0.03744 0.04586 0.05257 0.05741 Eigenvalues --- 0.05842 0.05990 0.06646 0.06689 0.07511 Eigenvalues --- 0.08451 0.08496 0.09251 0.10845 0.12448 Eigenvalues --- 0.13301 0.14375 0.15824 0.15888 0.15963 Eigenvalues --- 0.16001 0.16006 0.16020 0.16048 0.16085 Eigenvalues --- 0.17082 0.17713 0.19894 0.20691 0.21208 Eigenvalues --- 0.22068 0.22564 0.22874 0.23092 0.24004 Eigenvalues --- 0.24125 0.24334 0.24466 0.24876 0.25016 Eigenvalues --- 0.25679 0.25899 0.26334 0.27518 0.28850 Eigenvalues --- 0.29772 0.30062 0.30961 0.32202 0.32576 Eigenvalues --- 0.33302 0.34321 0.34420 0.34974 0.35014 Eigenvalues --- 0.35253 0.35360 0.35387 0.35472 0.35489 Eigenvalues --- 0.35540 0.35700 0.35774 0.35859 0.36000 Eigenvalues --- 0.36182 0.36436 0.36882 0.41137 0.42706 Eigenvalues --- 0.42825 0.43862 0.45540 0.46177 0.46646 Eigenvalues --- 0.46874 0.47647 0.48432 0.49611 0.50384 Eigenvalues --- 0.51642 0.51980 0.52641 0.53071 0.53633 Eigenvalues --- 0.55525 0.56393 0.57659 0.59324 0.60986 Eigenvalues --- 0.65001 0.67863 1.30354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.67104054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53610 0.46390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86515 0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.598198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709340 5.285930 7.306053 2 9 0 -1.132015 7.888792 3.767531 3 9 0 3.824135 9.716023 3.925544 4 8 0 3.137193 5.681917 4.877136 5 1 0 3.382459 5.430043 3.960820 6 7 0 5.340638 7.387219 0.974993 7 7 0 4.515198 5.989801 2.530324 8 7 0 5.004571 7.109599 3.115723 9 7 0 2.011235 7.549452 8.469799 10 7 0 -0.426766 9.364343 15.448252 11 6 0 4.736969 6.207076 1.248168 12 6 0 5.486758 7.928390 2.170739 13 6 0 4.929782 7.268089 4.558638 14 6 0 3.523756 6.994310 5.055541 15 6 0 2.376777 8.047392 4.913046 16 6 0 1.038660 7.524835 4.553919 17 6 0 0.082890 8.355081 4.103165 18 6 0 0.275947 9.786773 4.206048 19 6 0 1.551939 10.216183 4.186394 20 6 0 2.586374 9.399777 4.374150 21 6 0 3.027491 7.622821 6.287177 22 6 0 2.277767 6.933943 7.357450 23 6 0 1.070696 5.488959 8.885069 24 6 0 1.324050 6.746127 9.352990 25 6 0 0.940340 7.292937 10.667590 26 6 0 0.255362 6.518254 11.610258 27 6 0 -0.098426 7.045790 12.839139 28 6 0 0.231069 8.369217 13.147869 29 6 0 0.915419 9.152996 12.215230 30 6 0 1.264193 8.615037 10.988325 31 6 0 -0.133030 8.920121 14.420699 32 1 0 4.453370 5.489545 0.491660 33 1 0 5.923051 8.890414 2.394964 34 1 0 0.834123 6.469450 4.670658 35 1 0 -0.580739 10.405327 4.467129 36 1 0 3.631576 8.428649 6.690252 37 1 0 0.555336 4.676028 9.373827 38 1 0 -0.006935 5.490350 11.388598 39 1 0 -0.628864 6.437770 13.562646 40 1 0 1.170557 10.178785 12.454901 41 1 0 1.794128 9.215707 10.260122 42 1 0 5.267067 8.269152 4.807786 43 1 0 5.591557 6.537591 5.030676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231571 0.000000 3 F 5.960363 5.284616 0.000000 4 O 2.845207 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308822 0.981443 0.000000 6 N 7.595002 7.067184 4.053253 4.794783 4.071875 7 N 5.583535 6.085053 4.038433 2.738835 1.908598 8 N 5.634109 6.220103 2.973665 2.937338 2.483212 9 N 2.563002 5.666260 5.350784 4.202702 5.167499 10 N 9.353705 11.794654 12.286848 11.747789 12.725957 11 C 6.834692 6.604569 4.507141 4.000561 3.130009 12 C 6.900937 6.808779 3.006541 4.229857 3.724809 13 C 4.674237 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714516 3.694453 2.419573 2.484954 2.961190 16 C 3.610643 2.337243 3.599310 2.811522 3.198955 17 C 4.724777 1.343901 3.985050 4.132022 4.411719 18 C 5.649977 2.403536 3.559962 5.048459 5.356459 19 C 5.836475 3.577123 2.341170 4.852806 5.129212 20 C 5.127278 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042407 4.680727 2.908288 3.875455 23 C 1.715336 6.066328 7.074347 4.513443 5.440216 24 C 2.543733 6.207681 6.672922 4.945028 5.919850 25 C 3.989908 7.229144 7.722875 6.399289 7.376658 26 C 4.707320 8.081557 9.056307 7.371522 8.335277 27 C 6.081132 9.169135 10.097961 8.701889 9.672215 28 C 6.768956 9.491025 9.988758 9.169088 10.147506 29 C 6.299566 8.783725 8.803211 8.416192 9.385198 30 C 4.983998 7.642586 7.592651 7.032635 8.001066 31 C 8.198772 10.749494 11.244594 10.595278 11.573607 32 H 7.348953 6.905378 5.481844 4.582764 3.631179 33 H 7.407189 7.256800 2.725757 4.921040 4.569538 34 H 3.018614 2.587638 4.476115 2.442739 2.842227 35 H 6.285871 2.669511 4.491255 6.025092 6.380967 36 H 3.735088 5.614761 3.055817 3.328113 4.062448 37 H 2.445280 6.678291 8.109894 5.281858 6.153194 38 H 4.433346 8.068395 9.393114 7.233351 8.164772 39 H 6.777823 9.914782 11.110800 9.496977 10.454725 40 H 7.123268 9.274498 8.944583 9.028400 9.979603 41 H 4.916997 7.244084 6.670691 6.577844 7.518992 42 H 5.272416 6.494232 2.225722 3.351859 3.511358 43 H 4.670718 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149770 0.000000 10 N 15.705005 14.236692 13.662890 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204237 14.605618 13 C 3.609086 2.433097 1.453518 4.888177 12.315461 14 C 4.484006 2.892873 2.443153 3.775324 11.368031 15 C 4.972782 3.805771 3.318904 3.609995 10.981110 16 C 5.597738 4.305529 4.239019 4.034926 11.145301 17 C 6.194040 5.264383 5.171964 4.840976 11.401288 18 C 6.469055 5.932647 5.542198 5.118242 11.272063 19 C 5.715800 5.420865 4.766326 5.066553 11.466052 20 C 4.815665 4.329895 3.560369 4.530875 11.476759 21 C 5.798746 4.358207 3.772315 2.408735 9.944350 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168486 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578011 2.458231 5.386504 26 C 11.820491 10.043440 9.749964 3.742852 4.826564 27 C 13.055955 11.343382 10.981324 4.878061 3.505847 28 C 13.238238 11.693915 11.181096 5.072016 2.591290 29 C 12.208335 10.805629 10.183204 4.219054 3.506930 30 C 10.880798 9.433911 8.845034 2.834874 4.828224 31 C 14.597871 13.098619 12.548921 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202759 33 H 2.148282 3.227062 2.129413 7.348749 14.523536 34 H 5.899908 4.285021 4.496693 4.121343 11.230617 35 H 7.507776 7.015459 6.624486 5.558392 11.031428 36 H 6.055547 4.902425 4.049970 2.562281 9.697846 37 H 10.039426 8.014988 8.054925 3.345665 7.735856 38 H 11.859082 9.958321 9.807019 4.102718 5.627155 39 H 13.963718 12.180894 11.888025 5.843205 3.487289 40 H 12.528795 11.279692 10.551768 4.847800 3.489255 41 H 10.106172 8.806842 8.110799 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952651 12.117701 43 H 4.151312 2.776758 2.082976 5.066571 12.358666 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731659 4.148059 2.692723 1.563602 0.000000 16 C 5.132443 5.062409 3.899586 2.590132 1.480741 17 C 5.867314 5.754835 4.988123 3.820769 2.452039 18 C 6.439255 5.894797 5.303421 4.366664 2.817584 19 C 5.903433 4.977917 4.498849 3.876073 2.431467 20 C 4.958847 3.928388 3.173278 2.670066 1.470810 21 C 5.506201 4.804834 2.594685 1.469092 1.578584 22 C 6.625657 6.179686 3.870167 2.618190 2.687877 23 C 8.501735 8.398491 6.064310 4.790498 4.901877 24 C 8.810604 8.385143 6.021592 4.834085 4.744959 25 C 10.213667 9.657650 7.296270 6.185331 5.978907 26 C 11.294005 10.883957 8.493398 7.339847 7.189668 27 C 12.587101 12.074272 9.690150 8.585294 8.363779 28 C 12.906622 12.178423 9.852172 8.844091 8.515865 29 C 11.981616 11.103540 8.848242 7.919880 7.528600 30 C 10.617396 9.800580 7.522745 6.552123 6.202345 31 C 14.303604 13.513959 11.208101 10.236554 9.871994 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197546 5.479518 4.174302 2.767262 2.220008 35 H 7.501003 6.944289 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880673 38 H 11.218139 11.004255 8.612775 7.405085 7.358894 39 H 13.434722 13.015311 10.614148 9.482870 9.297330 40 H 12.413083 11.377955 9.217098 8.392197 7.929526 41 H 9.946230 8.985033 6.792088 5.917253 5.504150 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072442 3.649119 2.647986 22 C 3.121590 4.174624 4.698644 4.621203 3.882738 23 C 4.785882 5.661892 6.402817 6.682498 6.159558 24 C 4.870207 5.629377 6.069190 6.227916 5.781364 25 C 6.118857 6.704853 6.957885 7.136198 6.837806 26 C 7.170682 7.730468 8.093576 8.394614 8.130071 27 C 8.376594 8.835405 9.065507 9.361896 9.187244 28 C 8.673013 9.045929 9.053599 9.244675 9.142629 29 C 7.833376 8.193618 8.059627 8.123898 8.020943 30 C 6.530006 6.990600 6.953336 6.993764 6.790529 31 C 10.033595 10.335251 10.259505 10.452746 10.419135 32 H 5.683713 6.352586 7.050795 6.664118 5.818016 33 H 5.512093 6.108356 5.997772 4.906475 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392220 4.390446 3.713417 2.720269 37 H 5.619681 6.445038 7.273494 7.654802 7.171868 38 H 7.207304 7.828939 8.374264 8.754160 8.438682 39 H 9.226023 9.678040 9.978999 10.341489 10.175445 40 H 8.335848 8.617449 8.306478 8.277382 8.240748 41 H 5.999211 6.448033 6.267599 6.160339 5.941902 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476427 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772729 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049408 9.481287 10.915271 33 H 5.014018 6.460816 8.788441 8.611789 9.788548 34 H 2.958760 3.085241 4.333426 4.716017 6.054139 35 H 4.906551 5.345607 6.812936 6.394498 7.102561 36 H 1.084779 2.124170 4.474047 3.904578 4.934755 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143201 5.894755 4.629098 3.402293 41 H 4.454522 3.723689 4.037669 2.672580 2.142902 42 H 2.760804 4.149636 6.477903 6.206921 7.349208 43 H 3.054661 4.068437 6.032757 6.077623 7.347052 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649174 12.782021 11.406994 33 H 11.075716 12.195967 12.177655 11.026466 9.778887 34 H 6.963863 8.241717 8.708381 8.008033 6.685912 35 H 8.175127 9.033807 8.953213 7.989987 7.009630 36 H 6.265373 7.323526 7.298480 6.198997 4.910466 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628815 9.735901 9.743114 8.636448 7.371682 43 H 8.471497 9.675034 9.898410 8.962389 7.650846 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099726 5.614551 6.077585 0.000000 35 H 10.073720 8.081554 6.992004 4.187408 0.000000 36 H 8.612411 6.909139 4.890151 3.967739 5.156853 37 H 6.630015 9.733928 9.761042 5.041218 7.628317 38 H 4.579614 11.774446 11.296487 6.840813 8.508406 39 H 2.672859 14.056276 13.178018 9.011591 9.923318 40 H 2.673562 13.262163 11.200377 8.629414 8.180640 41 H 4.594748 10.787895 8.889012 6.301241 6.372908 42 H 11.045039 5.197813 2.576430 4.786305 6.235072 43 H 11.252550 4.795470 3.548611 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629239 2.244677 0.000000 39 H 8.327349 4.695985 2.451711 0.000000 40 H 6.507747 6.336549 4.950243 4.296534 0.000000 41 H 4.091411 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879410 10.712774 8.882931 43 H 3.189329 6.905932 8.535983 10.559267 9.376708 41 42 43 41 H 0.000000 42 H 6.533394 0.000000 43 H 6.995704 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194849 0.0637211 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8969607579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000002 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2333 1823. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2008 739. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001075 0.000000199 -0.000000458 2 9 0.000000564 0.000001950 -0.000000436 3 9 0.000001345 -0.000000248 0.000000609 4 8 -0.000000612 -0.000000079 -0.000000101 5 1 -0.000000513 -0.000000086 -0.000000221 6 7 0.000000663 -0.000000436 0.000000419 7 7 0.000000025 -0.000000361 0.000000085 8 7 0.000000333 -0.000000629 0.000000324 9 7 -0.000000210 -0.000000211 -0.000000039 10 7 -0.000000383 -0.000000266 -0.000000152 11 6 0.000000207 -0.000000224 0.000000110 12 6 0.000000786 -0.000000680 0.000000550 13 6 0.000000193 -0.000000846 0.000000325 14 6 0.000000065 -0.000000263 0.000000109 15 6 0.000000391 0.000000224 0.000000051 16 6 0.000000355 0.000000834 -0.000000131 17 6 0.000000736 0.000001471 -0.000000154 18 6 0.000001300 0.000001133 0.000000058 19 6 0.000001573 0.000000782 0.000000314 20 6 0.000001193 0.000000188 0.000000397 21 6 0.000000078 -0.000000312 0.000000156 22 6 -0.000000318 -0.000000112 -0.000000109 23 6 -0.000001226 0.000000134 -0.000000451 24 6 -0.000000717 -0.000000012 -0.000000264 25 6 -0.000000673 -0.000000079 -0.000000213 26 6 -0.000001146 0.000000095 -0.000000432 27 6 -0.000001089 -0.000000036 -0.000000466 28 6 -0.000000505 -0.000000159 -0.000000201 29 6 -0.000000008 -0.000000311 0.000000017 30 6 -0.000000108 -0.000000237 0.000000048 31 6 -0.000000538 -0.000000128 0.000000074 32 1 -0.000000014 0.000000019 -0.000000021 33 1 0.000001192 -0.000000917 0.000000721 34 1 -0.000000178 0.000000962 -0.000000357 35 1 0.000001579 0.000001618 0.000000043 36 1 0.000000391 -0.000000611 0.000000322 37 1 -0.000001631 0.000000304 -0.000000696 38 1 -0.000001577 0.000000244 -0.000000646 39 1 -0.000001466 0.000000159 -0.000000569 40 1 0.000000380 -0.000000445 0.000000296 41 1 0.000000253 -0.000000383 0.000000229 42 1 0.000000604 -0.000001044 0.000000542 43 1 -0.000000216 -0.000001204 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000040 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 120 DE= 5.91D-12 DEPred=-8.60D-12 R=-6.88D-01 Trust test=-6.88D-01 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.00277 0.00361 0.00433 0.00886 Eigenvalues --- 0.01131 0.01495 0.01535 0.01587 0.01828 Eigenvalues --- 0.01883 0.01973 0.02021 0.02067 0.02120 Eigenvalues --- 0.02147 0.02173 0.02183 0.02199 0.02215 Eigenvalues --- 0.02233 0.02239 0.02279 0.02349 0.02426 Eigenvalues --- 0.02469 0.02535 0.02597 0.02622 0.02853 Eigenvalues --- 0.03531 0.03735 0.04439 0.05240 0.05694 Eigenvalues --- 0.05843 0.05983 0.06594 0.06658 0.07500 Eigenvalues --- 0.08275 0.08491 0.09246 0.10493 0.12501 Eigenvalues --- 0.13231 0.14336 0.15761 0.15873 0.15927 Eigenvalues --- 0.15999 0.16003 0.16017 0.16043 0.16083 Eigenvalues --- 0.16772 0.17658 0.19858 0.20585 0.21135 Eigenvalues --- 0.22053 0.22429 0.22870 0.23026 0.23995 Eigenvalues --- 0.24133 0.24333 0.24419 0.24875 0.25021 Eigenvalues --- 0.25695 0.25894 0.26406 0.27003 0.28819 Eigenvalues --- 0.29826 0.30095 0.30973 0.31837 0.32589 Eigenvalues --- 0.33304 0.34319 0.34441 0.34942 0.35004 Eigenvalues --- 0.35224 0.35360 0.35385 0.35461 0.35473 Eigenvalues --- 0.35494 0.35669 0.35767 0.35857 0.36002 Eigenvalues --- 0.36168 0.36408 0.36874 0.41104 0.42701 Eigenvalues --- 0.42836 0.43459 0.44834 0.46174 0.46541 Eigenvalues --- 0.46867 0.47644 0.48437 0.49442 0.49915 Eigenvalues --- 0.51756 0.51951 0.52274 0.53016 0.53265 Eigenvalues --- 0.55300 0.56408 0.56861 0.59315 0.60701 Eigenvalues --- 0.64982 0.67759 1.31618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.08061329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.62308932D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90624 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12795 -0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13852 0.00000 0.00000 0.00001 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2.45217 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 0.00000 0.00000 -0.07119 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00001 0.00001 2.30471 D52 -0.82278 0.00000 0.00000 0.00000 0.00000 -0.82277 D53 0.05474 -0.00000 0.00000 -0.00001 -0.00001 0.05474 D54 3.05489 -0.00000 0.00000 -0.00001 -0.00001 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00001 -0.00001 1.21945 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 -0.00000 0.00000 0.00000 0.00000 2.75119 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10408 -0.00000 0.00000 -0.00001 -0.00001 -0.10409 D76 3.01147 -0.00000 0.00000 -0.00001 -0.00001 3.01146 D77 1.23212 -0.00000 0.00000 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0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 0.00001 0.00001 3.14016 D100 -0.00091 0.00000 0.00000 0.00001 0.00001 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.939776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709345 5.285934 7.306056 2 9 0 -1.132019 7.888734 3.767506 3 9 0 3.824106 9.716033 3.925538 4 8 0 3.137211 5.681922 4.877143 5 1 0 3.382491 5.430046 3.960831 6 7 0 5.340629 7.387230 0.974996 7 7 0 4.515233 5.989800 2.530340 8 7 0 5.004577 7.109617 3.115730 9 7 0 2.011229 7.549460 8.469799 10 7 0 -0.426729 9.364336 15.448270 11 6 0 4.736995 6.207072 1.248182 12 6 0 5.486737 7.928415 2.170737 13 6 0 4.929781 7.268116 4.558643 14 6 0 3.523757 6.994320 5.055543 15 6 0 2.376765 8.047389 4.913040 16 6 0 1.038657 7.524811 4.553911 17 6 0 0.082878 8.355041 4.103144 18 6 0 0.275915 9.786737 4.206017 19 6 0 1.551902 10.216165 4.186369 20 6 0 2.586345 9.399773 4.374137 21 6 0 3.027481 7.622832 6.287174 22 6 0 2.277763 6.933950 7.357450 23 6 0 1.070701 5.488963 8.885072 24 6 0 1.324048 6.746132 9.352992 25 6 0 0.940341 7.292941 10.667593 26 6 0 0.255272 6.518289 11.610221 27 6 0 -0.098507 7.045822 12.839106 28 6 0 0.231087 8.369215 13.147879 29 6 0 0.915525 9.152963 12.215278 30 6 0 1.264289 8.615007 10.988370 31 6 0 -0.133002 8.920115 14.420714 32 1 0 4.453414 5.489527 0.491681 33 1 0 5.923003 8.890452 2.394955 34 1 0 0.834133 6.469425 4.670658 35 1 0 -0.580782 10.405280 4.467085 36 1 0 3.631555 8.428668 6.690248 37 1 0 0.555353 4.676026 9.373835 38 1 0 -0.007109 5.490415 11.388524 39 1 0 -0.629016 6.437828 13.562581 40 1 0 1.170738 10.178725 12.454983 41 1 0 1.794291 9.215653 10.260195 42 1 0 5.267051 8.269185 4.807786 43 1 0 5.591565 6.537630 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845211 4.932305 4.201360 0.000000 5 H 3.743088 5.144251 4.308823 0.981443 0.000000 6 N 7.594997 7.067163 4.053253 4.794776 4.071866 7 N 5.583539 6.085063 4.038446 2.738836 1.908596 8 N 5.634111 6.220100 2.973669 2.937336 2.483207 9 N 2.563002 5.666275 5.350783 4.202703 5.167501 10 N 9.353706 11.794705 12.286849 11.747790 12.725959 11 C 6.834691 6.604567 4.507151 4.000556 3.130003 12 C 6.900934 6.808757 3.006534 4.229850 3.724800 13 C 4.674241 6.144630 2.759645 2.414697 2.475882 14 C 3.357898 4.912766 2.962236 1.379722 1.914499 15 C 3.714513 3.694453 2.419573 2.484955 2.961194 16 C 3.610636 2.337243 3.599311 2.811520 3.198960 17 C 4.724770 1.343901 3.985051 4.132019 4.411722 18 C 5.649972 2.403536 3.559961 5.048457 5.356462 19 C 5.836472 3.577123 2.341169 4.852806 5.129216 20 C 5.127274 4.059245 1.353999 3.791949 4.069816 21 C 2.869964 4.870408 3.254755 2.401533 3.216553 22 C 1.744046 5.042412 4.680725 2.908290 3.875458 23 C 1.715336 6.066329 7.074344 4.513446 5.440220 24 C 2.543733 6.207693 6.672920 4.945030 5.919853 25 C 3.989909 7.229166 7.722874 6.399291 7.376660 26 C 4.707320 8.081514 9.056296 7.371528 8.335282 27 C 6.081133 9.169110 10.097951 8.701894 9.672220 28 C 6.768956 9.491065 9.988758 9.169088 10.147508 29 C 6.299566 8.783824 8.803221 8.416190 9.385197 30 C 4.983998 7.642685 7.592662 7.032632 8.001066 31 C 8.198772 10.749540 11.244595 10.595279 11.573608 32 H 7.348951 6.905381 5.481857 4.582759 3.631174 33 H 7.407184 7.256767 2.725736 4.921032 4.569528 34 H 3.018604 2.587639 4.476116 2.442737 2.842233 35 H 6.285869 2.669508 4.491256 6.025092 6.380971 36 H 3.735089 5.614764 3.055815 3.328113 4.062448 37 H 2.445280 6.678295 8.109892 5.281861 6.153199 38 H 4.433348 8.068288 9.393094 7.233361 8.164781 39 H 6.777824 9.914718 11.110785 9.496984 10.454732 40 H 7.123268 9.274643 8.944601 9.028395 9.979600 41 H 4.916995 7.244240 6.670713 6.577837 7.518989 42 H 5.272420 6.494229 2.225718 3.351859 3.511355 43 H 4.670724 6.973355 3.800988 2.603779 2.692832 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202639 6.631724 6.149769 0.000000 10 N 15.705000 14.236692 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091393 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204231 14.605609 13 C 3.609086 2.433096 1.453518 4.888174 12.315450 14 C 4.484001 2.892878 2.443153 3.775323 11.368029 15 C 4.972775 3.805783 3.318906 3.609998 10.981120 16 C 5.597725 4.305542 4.239018 4.034933 11.145324 17 C 6.194022 5.264394 5.171961 4.840989 11.401327 18 C 6.469038 5.932659 5.542196 5.118258 11.272107 19 C 5.715788 5.420878 4.766326 5.066564 11.466081 20 C 4.815658 4.329909 3.560372 4.530879 11.476771 21 C 5.798741 4.358211 3.772315 2.408735 9.944349 22 C 7.093823 5.403581 5.045648 1.298928 8.870311 23 C 9.187220 7.245569 7.168487 2.302758 7.767649 24 C 9.313148 7.569959 7.251334 1.377527 6.860950 25 C 10.645085 8.982924 8.578010 2.458231 5.386505 26 C 11.820487 10.043447 9.749972 3.742853 4.826564 27 C 13.055951 11.343388 10.981329 4.878061 3.505848 28 C 13.238232 11.693916 11.181092 5.072015 2.591290 29 C 12.208329 10.805626 10.183192 4.219053 3.506930 30 C 10.880791 9.433908 8.845022 2.834873 4.828224 31 C 14.597866 13.098619 12.548915 6.472233 1.157359 32 H 2.149889 2.100053 3.132747 8.594066 16.202762 33 H 2.148282 3.227061 2.129413 7.348739 14.523522 34 H 5.899897 4.285033 4.496693 4.121348 11.230637 35 H 7.507757 7.015470 6.624484 5.558413 11.031488 36 H 6.055545 4.902428 4.049971 2.562278 9.697840 37 H 10.039421 8.014991 8.054926 3.345665 7.735857 38 H 11.859079 9.958333 9.807035 4.102719 5.627155 39 H 13.963715 12.180903 11.888035 5.843205 3.487289 40 H 12.528788 11.279685 10.551749 4.847799 3.489254 41 H 10.106165 8.806834 8.110778 2.455357 5.645454 42 H 3.933641 3.308714 2.067981 4.952648 12.117689 43 H 4.151316 2.776751 2.082976 5.066566 12.358646 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481685 2.539348 0.000000 14 C 4.072801 3.612191 1.516172 0.000000 15 C 4.731663 4.148048 2.692723 1.563603 0.000000 16 C 5.132445 5.062394 3.899585 2.590131 1.480741 17 C 5.867314 5.754815 4.988121 3.820769 2.452039 18 C 6.439256 5.894776 5.303420 4.366665 2.817584 19 C 5.903438 4.977900 4.498849 3.876075 2.431468 20 C 4.958853 3.928376 3.173278 2.670066 1.470810 21 C 5.506202 4.804828 2.594685 1.469092 1.578584 22 C 6.625657 6.179682 3.870167 2.618190 2.687878 23 C 8.501734 8.398488 6.064312 4.790499 4.901876 24 C 8.810603 8.385138 6.021591 4.834085 4.744961 25 C 10.213667 9.657644 7.296267 6.185330 5.978911 26 C 11.294005 10.883958 8.493411 7.339850 7.189653 27 C 12.587101 12.074271 9.690158 8.585296 8.363769 28 C 12.906621 12.178416 9.852164 8.844089 8.515872 29 C 11.981616 11.103527 8.848219 7.919875 7.528625 30 C 10.617396 9.800567 7.522721 6.552118 6.202372 31 C 14.303603 13.513950 11.208091 10.236551 9.872003 32 H 1.080547 3.136106 4.464357 4.894641 5.513941 33 H 3.149958 1.079869 2.880974 4.053446 4.430272 34 H 5.197548 5.479505 4.174301 2.767261 2.220008 35 H 7.501002 6.944268 6.341648 5.369188 3.808623 36 H 5.981101 4.911001 2.752456 2.177437 2.208696 37 H 9.265876 9.315642 7.002901 5.730057 5.880673 38 H 11.218140 11.004262 8.612803 7.405092 7.358863 39 H 13.434722 13.015314 10.614166 9.482874 9.297310 40 H 12.413083 11.377937 9.217063 8.392189 7.929565 41 H 9.946228 8.985014 6.792047 5.917244 5.504197 42 H 4.147777 2.668035 1.085340 2.173876 2.900694 43 H 3.891903 3.181916 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437855 2.726215 2.348636 1.331099 0.000000 21 C 2.639930 3.738556 4.072446 3.649122 2.647986 22 C 3.121591 4.174629 4.698651 4.621208 3.882738 23 C 4.785881 5.661893 6.402820 6.682500 6.159557 24 C 4.870212 5.629386 6.069202 6.227924 5.781366 25 C 6.118867 6.704870 6.957905 7.136211 6.837810 26 C 7.170654 7.730432 8.093541 8.394588 8.130052 27 C 8.376576 8.835383 9.065486 9.361879 9.187231 28 C 8.673031 9.045960 9.053634 9.244698 9.142638 29 C 7.833428 8.193699 8.059717 8.123962 8.020975 30 C 6.530061 6.990683 6.953427 6.993829 6.790564 31 C 10.033616 10.335287 10.259546 10.452773 10.419146 32 H 5.683720 6.352592 7.050802 6.664128 5.818027 33 H 5.512069 6.108325 5.997738 4.906444 3.912781 34 H 1.081342 2.107606 3.395888 3.845489 3.427114 35 H 3.305635 2.185493 1.088432 2.159377 3.324212 36 H 3.479082 4.392224 4.390452 3.713422 2.720270 37 H 5.619681 6.445041 7.273499 7.654805 7.171867 38 H 7.207241 7.828853 8.374180 8.754100 8.438643 39 H 9.225985 9.677988 9.978948 10.341450 10.175420 40 H 8.335925 8.617568 8.306613 8.277480 8.240800 41 H 5.999301 6.448168 6.267749 6.160450 5.941963 42 H 4.300914 5.232546 5.251335 4.240191 2.941507 43 H 4.683035 5.874431 6.284338 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889918 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127548 3.772730 2.484095 1.398463 31 C 8.821908 7.723103 6.623068 5.703596 4.229146 32 H 6.338140 7.345652 9.049407 9.481288 10.915272 33 H 5.014008 6.460807 8.788435 8.611781 9.788539 34 H 2.958758 3.085240 4.333423 4.716019 6.054146 35 H 4.906558 5.345618 6.812943 6.394516 7.102589 36 H 1.084779 2.124169 4.474047 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725610 2.737188 2.160209 39 H 8.228351 6.870164 5.066407 4.650824 3.402214 40 H 6.929787 6.143200 5.894756 4.629098 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149637 6.477905 6.206920 7.349205 43 H 3.054659 4.068436 6.032760 6.077621 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452681 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782025 11.406999 33 H 11.075715 12.195964 12.177643 11.026446 9.778868 34 H 6.963836 8.241699 8.708396 8.008078 6.685959 35 H 8.175089 9.033786 8.953262 7.990103 7.009745 36 H 6.265379 7.323530 7.298474 6.198983 4.910450 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628829 9.735910 9.743106 8.636423 7.371656 43 H 8.471520 9.675049 9.898395 8.962347 7.650802 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464581 4.165145 0.000000 34 H 10.099744 5.614557 6.077565 0.000000 35 H 10.073776 8.081559 6.991970 4.187408 0.000000 36 H 8.612405 6.909141 4.890145 3.967739 5.156863 37 H 6.630016 9.733926 9.761035 5.041217 7.628326 38 H 4.579614 11.774441 11.296493 6.840751 8.508309 39 H 2.672858 14.056273 13.178020 9.011554 9.923259 40 H 2.673562 13.262170 11.200350 8.629481 8.180812 41 H 4.594748 10.787902 8.888983 6.301318 6.373094 42 H 11.045029 5.197813 2.576431 4.786304 6.235073 43 H 11.252532 4.795466 3.548621 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629254 2.244675 0.000000 39 H 8.327358 4.695985 2.451711 0.000000 40 H 6.507726 6.336550 4.950243 4.296534 0.000000 41 H 4.091382 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879439 10.712793 8.882891 43 H 3.189326 6.905934 8.536034 10.559299 9.376643 41 42 43 41 H 0.000000 42 H 6.533348 0.000000 43 H 6.995630 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965828639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000054 -0.000043 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2825 1348. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001035 0.000000252 -0.000000474 2 9 0.000000325 0.000001802 -0.000000475 3 9 0.000001141 -0.000000266 0.000000700 4 8 -0.000000636 -0.000000292 0.000000064 5 1 -0.000000547 -0.000000171 -0.000000261 6 7 0.000000779 -0.000000588 0.000000168 7 7 -0.000000059 -0.000000261 0.000000064 8 7 0.000000172 -0.000000698 0.000000053 9 7 -0.000000175 -0.000000277 -0.000000005 10 7 -0.000000133 -0.000000756 -0.000001147 11 6 0.000000090 -0.000000243 0.000000197 12 6 0.000000936 -0.000000686 0.000001079 13 6 0.000000091 -0.000000913 0.000000530 14 6 0.000000321 0.000000209 -0.000000107 15 6 0.000000245 -0.000000078 0.000000107 16 6 0.000000280 0.000000862 -0.000000174 17 6 0.000001078 0.000001779 -0.000000099 18 6 0.000001182 0.000000980 0.000000046 19 6 0.000001378 0.000000697 0.000000316 20 6 0.000001641 0.000000489 0.000000238 21 6 -0.000000022 -0.000000485 0.000000362 22 6 -0.000000344 -0.000000108 -0.000000188 23 6 -0.000001203 0.000000211 -0.000000394 24 6 -0.000000743 0.000000025 -0.000000335 25 6 -0.000000682 -0.000000008 -0.000000175 26 6 -0.000001096 0.000000124 -0.000000419 27 6 -0.000001002 0.000000111 -0.000000522 28 6 -0.000000570 -0.000000283 -0.000000171 29 6 -0.000000082 -0.000000354 0.000000092 30 6 -0.000000156 -0.000000339 -0.000000007 31 6 -0.000000739 0.000000438 0.000001024 32 1 -0.000000000 0.000000068 -0.000000084 33 1 0.000001196 -0.000000880 0.000000632 34 1 -0.000000185 0.000000959 -0.000000387 35 1 0.000001659 0.000001698 0.000000127 36 1 0.000000426 -0.000000551 0.000000239 37 1 -0.000001647 0.000000236 -0.000000710 38 1 -0.000001548 0.000000166 -0.000000655 39 1 -0.000001456 0.000000125 -0.000000562 40 1 0.000000367 -0.000000430 0.000000275 41 1 0.000000258 -0.000000339 0.000000216 42 1 0.000000627 -0.000001016 0.000000538 43 1 -0.000000132 -0.000001209 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001222 RMS 0.000000104 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 108 121 DE= 4.14D-11 DEPred=-2.94D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00284 0.00370 0.00394 0.00913 Eigenvalues --- 0.01141 0.01520 0.01537 0.01586 0.01828 Eigenvalues --- 0.01889 0.01973 0.02024 0.02068 0.02120 Eigenvalues --- 0.02148 0.02172 0.02184 0.02213 0.02216 Eigenvalues --- 0.02233 0.02240 0.02278 0.02357 0.02421 Eigenvalues --- 0.02478 0.02534 0.02597 0.02621 0.02852 Eigenvalues --- 0.03530 0.03722 0.04727 0.05249 0.05725 Eigenvalues --- 0.05846 0.06001 0.06639 0.06671 0.07509 Eigenvalues --- 0.08321 0.08496 0.09264 0.10645 0.12542 Eigenvalues --- 0.13257 0.14574 0.15791 0.15879 0.15942 Eigenvalues --- 0.16000 0.16005 0.16017 0.16043 0.16082 Eigenvalues --- 0.16910 0.17657 0.19832 0.20597 0.21169 Eigenvalues --- 0.22052 0.22480 0.22881 0.23033 0.23999 Eigenvalues --- 0.24114 0.24335 0.24438 0.24849 0.25017 Eigenvalues --- 0.25714 0.25905 0.26350 0.27161 0.28861 Eigenvalues --- 0.29831 0.30089 0.30772 0.31941 0.32617 Eigenvalues --- 0.33310 0.34323 0.34447 0.34959 0.35042 Eigenvalues --- 0.35240 0.35364 0.35386 0.35472 0.35474 Eigenvalues --- 0.35500 0.35672 0.35775 0.35855 0.36004 Eigenvalues --- 0.36187 0.36450 0.36902 0.41135 0.42720 Eigenvalues --- 0.42839 0.43568 0.45118 0.46178 0.46536 Eigenvalues --- 0.46871 0.47644 0.48424 0.49516 0.49872 Eigenvalues --- 0.51679 0.52008 0.52370 0.53169 0.53211 Eigenvalues --- 0.55379 0.56405 0.56921 0.59306 0.60727 Eigenvalues --- 0.64992 0.67854 1.34009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.25293429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35585161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 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0.00000 -0.00000 -0.00000 2.45216 D42 -0.07119 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30471 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82277 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 -0.00000 0.00000 0.00000 0.00000 1.21945 D58 -2.06358 -0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 0.00000 0.00000 -0.00000 -0.00000 -0.10410 D76 3.01146 -0.00000 0.00000 -0.00000 -0.00000 3.01146 D77 1.23211 0.00000 0.00000 -0.00000 -0.00000 1.23211 D78 -1.93552 0.00000 0.00000 -0.00000 -0.00000 -1.93553 D79 -2.69910 0.00000 0.00000 -0.00000 -0.00000 -2.69910 D80 0.41645 0.00000 0.00000 -0.00000 -0.00000 0.41645 D81 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D83 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12851 0.00000 0.00000 0.00004 0.00004 -3.12847 D86 0.01312 0.00000 0.00000 0.00004 0.00004 0.01316 D87 0.01324 0.00000 0.00000 0.00004 0.00004 0.01328 D88 -3.12832 0.00000 0.00000 0.00004 0.00004 -3.12827 D89 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00154 0.00000 0.00000 0.00000 0.00000 0.00155 D91 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.162326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709334 5.285937 7.306052 2 9 0 -1.132016 7.888752 3.767504 3 9 0 3.824117 9.716030 3.925542 4 8 0 3.137204 5.681920 4.877144 5 1 0 3.382476 5.430044 3.960831 6 7 0 5.340640 7.387225 0.974999 7 7 0 4.515216 5.989803 2.530335 8 7 0 5.004575 7.109610 3.115730 9 7 0 2.011229 7.549458 8.469800 10 7 0 -0.426734 9.364334 15.448269 11 6 0 4.736986 6.207076 1.248178 12 6 0 5.486752 7.928403 2.170742 13 6 0 4.929781 7.268106 4.558644 14 6 0 3.523756 6.994318 5.055543 15 6 0 2.376767 8.047390 4.913040 16 6 0 1.038657 7.524818 4.553908 17 6 0 0.082883 8.355054 4.103143 18 6 0 0.275925 9.786748 4.206021 19 6 0 1.551914 10.216170 4.186373 20 6 0 2.586355 9.399774 4.374140 21 6 0 3.027481 7.622830 6.287175 22 6 0 2.277760 6.933950 7.357449 23 6 0 1.070691 5.488965 8.885069 24 6 0 1.324046 6.746132 9.352991 25 6 0 0.940340 7.292940 10.667593 26 6 0 0.255310 6.518275 11.610238 27 6 0 -0.098470 7.045808 12.839122 28 6 0 0.231084 8.369214 13.147879 29 6 0 0.915486 9.152976 12.215262 30 6 0 1.264251 8.615020 10.988353 31 6 0 -0.133005 8.920115 14.420713 32 1 0 4.453397 5.489538 0.491674 33 1 0 5.923032 8.890434 2.394963 34 1 0 0.834129 6.469433 4.670651 35 1 0 -0.580768 10.405295 4.467093 36 1 0 3.631557 8.428665 6.690248 37 1 0 0.555337 4.676031 9.373828 38 1 0 -0.007037 5.490389 11.388555 39 1 0 -0.628950 6.437803 13.562611 40 1 0 1.170669 10.178748 12.454954 41 1 0 1.794225 9.215676 10.260167 42 1 0 5.267057 8.269173 4.807788 43 1 0 5.591560 6.537616 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231562 0.000000 3 F 5.960359 5.284617 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144246 4.308825 0.981443 0.000000 6 N 7.595000 7.067170 4.053256 4.794782 4.071874 7 N 5.583536 6.085050 4.038439 2.738836 1.908599 8 N 5.634110 6.220098 2.973668 2.937338 2.483212 9 N 2.563002 5.666278 5.350782 4.202701 5.167498 10 N 9.353705 11.794704 12.286848 11.747787 12.725956 11 C 6.834691 6.604561 4.507147 4.000560 3.130009 12 C 6.900936 6.808768 3.006541 4.229855 3.724808 13 C 4.674241 6.144631 2.759646 2.414697 2.475885 14 C 3.357898 4.912766 2.962235 1.379723 1.914500 15 C 3.714512 3.694453 2.419573 2.484954 2.961191 16 C 3.610636 2.337243 3.599311 2.811521 3.198954 17 C 4.724770 1.343901 3.985051 4.132021 4.411718 18 C 5.649970 2.403536 3.559962 5.048458 5.356458 19 C 5.836469 3.577123 2.341170 4.852806 5.129213 20 C 5.127273 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870408 3.254754 2.401532 3.216552 22 C 1.744046 5.042413 4.680724 2.908287 3.875455 23 C 1.715336 6.066331 7.074344 4.513443 5.440215 24 C 2.543732 6.207696 6.672919 4.945027 5.919849 25 C 3.989908 7.229169 7.722873 6.399288 7.376657 26 C 4.707320 8.081544 9.056300 7.371523 8.335277 27 C 6.081132 9.169135 10.097954 8.701889 9.672215 28 C 6.768956 9.491065 9.988758 9.169086 10.147504 29 C 6.299565 8.783800 8.803216 8.416189 9.385196 30 C 4.983998 7.642659 7.592657 7.032631 8.001064 31 C 8.198772 10.749539 11.244594 10.595276 11.573605 32 H 7.348951 6.905370 5.481851 4.582764 3.631179 33 H 7.407188 7.256786 2.725753 4.921038 4.569536 34 H 3.018606 2.587638 4.476116 2.442738 2.842226 35 H 6.285864 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614763 3.055812 3.328113 4.062448 37 H 2.445280 6.678294 8.109891 5.281858 6.153194 38 H 4.433347 8.068342 9.393101 7.233354 8.164774 39 H 6.777823 9.914759 11.110790 9.496978 10.454726 40 H 7.123268 9.274602 8.944593 9.028395 9.979600 41 H 4.916996 7.244190 6.670704 6.577839 7.518989 42 H 5.272420 6.494232 2.225720 3.351859 3.511358 43 H 4.670724 6.973355 3.800990 2.603777 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631721 6.149768 0.000000 10 N 15.705003 14.236690 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204234 14.605613 13 C 3.609086 2.433097 1.453518 4.888174 12.315452 14 C 4.484004 2.892874 2.443152 3.775323 11.368029 15 C 4.972779 3.805773 3.318904 3.609999 10.981121 16 C 5.597730 4.305530 4.239016 4.034936 11.145325 17 C 6.194029 5.264382 5.171960 4.840991 11.401326 18 C 6.469045 5.932647 5.542195 5.118257 11.272103 19 C 5.715794 5.420867 4.766325 5.066563 11.466079 20 C 4.815662 4.329899 3.560370 4.530879 11.476772 21 C 5.798744 4.358208 3.772315 2.408735 9.944349 22 C 7.093826 5.403578 5.045648 1.298928 8.870311 23 C 9.187223 7.245567 7.168487 2.302758 7.767648 24 C 9.313151 7.569956 7.251333 1.377527 6.860949 25 C 10.645088 8.982921 8.578009 2.458231 5.386504 26 C 11.820489 10.043442 9.749967 3.742852 4.826564 27 C 13.055953 11.343384 10.981325 4.878061 3.505847 28 C 13.238235 11.693914 11.181092 5.072015 2.591290 29 C 12.208332 10.805625 10.183196 4.219053 3.506930 30 C 10.880795 9.433908 8.845026 2.834874 4.828224 31 C 14.597869 13.098618 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348745 14.523529 34 H 5.899901 4.285021 4.496691 4.121353 11.230640 35 H 7.507766 7.015459 6.624483 5.558410 11.031480 36 H 6.055546 4.902426 4.049971 2.562278 9.697841 37 H 10.039424 8.014989 8.054926 3.345665 7.735856 38 H 11.859081 9.958326 9.807027 4.102718 5.627155 39 H 13.963716 12.180897 11.888029 5.843205 3.487289 40 H 12.528792 11.279686 10.551756 4.847799 3.489255 41 H 10.106169 8.806836 8.110786 2.455359 5.645454 42 H 3.933640 3.308714 2.067981 4.952649 12.117692 43 H 4.151313 2.776756 2.082976 5.066566 12.358649 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612194 1.516171 0.000000 15 C 4.731659 4.148055 2.692723 1.563602 0.000000 16 C 5.132439 5.062402 3.899585 2.590132 1.480741 17 C 5.867308 5.754825 4.988122 3.820769 2.452039 18 C 6.439250 5.894787 5.303421 4.366664 2.817584 19 C 5.903432 4.977911 4.498849 3.876073 2.431467 20 C 4.958848 3.928384 3.173278 2.670066 1.470810 21 C 5.506201 4.804832 2.594686 1.469092 1.578584 22 C 6.625657 6.179684 3.870166 2.618190 2.687878 23 C 8.501735 8.398490 6.064311 4.790499 4.901876 24 C 8.810603 8.385141 6.021590 4.834085 4.744961 25 C 10.213667 9.657647 7.296267 6.185330 5.978912 26 C 11.294005 10.883957 8.493404 7.339848 7.189661 27 C 12.587100 12.074271 9.690152 8.585294 8.363776 28 C 12.906621 12.178419 9.852165 8.844089 8.515873 29 C 11.981616 11.103532 8.848226 7.919877 7.528620 30 C 10.617396 9.800573 7.522729 6.552120 6.202365 31 C 14.303603 13.513954 11.208093 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053451 4.430285 34 H 5.197542 5.479511 4.174301 2.767262 2.220008 35 H 7.500997 6.944280 6.341647 5.369186 3.808622 36 H 5.981100 4.911002 2.752457 2.177437 2.208695 37 H 9.265877 9.315645 7.002901 5.730057 5.880672 38 H 11.218139 11.004259 8.612789 7.405089 7.358877 39 H 13.434721 13.015313 10.614156 9.482872 9.297321 40 H 12.413083 11.377945 9.217075 8.392192 7.929554 41 H 9.946229 8.985022 6.792062 5.917248 5.504182 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647985 22 C 3.121593 4.174629 4.698649 4.621206 3.882738 23 C 4.785883 5.661894 6.402819 6.682498 6.159557 24 C 4.870215 5.629388 6.069201 6.227923 5.781366 25 C 6.118870 6.704872 6.957905 7.136210 6.837811 26 C 7.170673 7.730456 8.093563 8.394603 8.130063 27 C 8.376591 8.835403 9.065505 9.361892 9.187239 28 C 8.673033 9.045961 9.053631 9.244697 9.142639 29 C 7.833416 8.193679 8.059693 8.123944 8.020967 30 C 6.530047 6.990660 6.953400 6.993809 6.790553 31 C 10.033617 10.335286 10.259543 10.452771 10.419147 32 H 5.683710 6.352581 7.050791 6.664117 5.818018 33 H 5.512084 6.108343 5.997760 4.906465 3.912797 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392222 4.390448 3.713418 2.720268 37 H 5.619681 6.445040 7.273496 7.654802 7.171866 38 H 7.207272 7.828896 8.374220 8.754128 8.438660 39 H 9.226008 9.678020 9.978978 10.341472 10.175433 40 H 8.335904 8.617534 8.306572 8.277450 8.240784 41 H 5.999273 6.448125 6.267699 6.160412 5.941943 42 H 4.300916 5.232548 5.251338 4.240193 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481287 10.915272 33 H 5.014015 6.460813 8.788440 8.611786 9.788544 34 H 2.958761 3.085244 4.333428 4.716024 6.054152 35 H 4.906554 5.345613 6.812939 6.394513 7.102586 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149637 6.477905 6.206920 7.349205 43 H 3.054661 4.068437 6.032760 6.077621 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649175 12.782023 11.406997 33 H 11.075716 12.195966 12.177649 11.026455 9.778877 34 H 6.963855 8.241715 8.708400 8.008069 6.685949 35 H 8.175113 9.033806 8.953255 7.990069 7.009709 36 H 6.265376 7.323527 7.298475 6.198988 4.910456 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628822 9.735904 9.743107 8.636431 7.371665 43 H 8.471507 9.675039 9.898397 8.962360 7.650817 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099747 5.614548 6.077577 0.000000 35 H 10.073768 8.081550 6.991992 4.187408 0.000000 36 H 8.612406 6.909140 4.890149 3.967740 5.156856 37 H 6.630016 9.733927 9.761040 5.041219 7.628320 38 H 4.579614 11.774443 11.296491 6.840783 8.508355 39 H 2.672859 14.056274 13.178020 9.011578 9.923294 40 H 2.673562 13.262167 11.200362 8.629464 8.180757 41 H 4.594748 10.787899 8.888997 6.301296 6.373029 42 H 11.045031 5.197813 2.576430 4.786306 6.235074 43 H 11.252535 4.795469 3.548614 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244675 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507733 6.336550 4.950243 4.296534 0.000000 41 H 4.091393 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879426 10.712783 8.882905 43 H 3.189330 6.905934 8.536010 10.559282 9.376666 41 42 43 41 H 0.000000 42 H 6.533366 0.000000 43 H 6.995658 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966369115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000025 0.000019 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1769 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1152 255. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001118 0.000000070 -0.000000410 2 9 0.000000695 0.000002011 -0.000000383 3 9 0.000001199 -0.000000302 0.000000599 4 8 -0.000000550 -0.000000081 -0.000000229 5 1 -0.000000546 -0.000000030 -0.000000116 6 7 0.000000769 -0.000000388 0.000000338 7 7 -0.000000039 -0.000000286 0.000000046 8 7 0.000000272 -0.000000673 0.000000339 9 7 -0.000000275 -0.000000101 0.000000076 10 7 -0.000000442 -0.000000199 -0.000000006 11 6 0.000000152 -0.000000274 0.000000243 12 6 0.000000826 -0.000000718 0.000000528 13 6 0.000000219 -0.000000809 0.000000309 14 6 -0.000000046 -0.000000473 0.000000075 15 6 0.000000617 0.000000475 0.000000005 16 6 0.000000355 0.000000868 -0.000000122 17 6 0.000000397 0.000001228 -0.000000222 18 6 0.000001416 0.000001319 0.000000055 19 6 0.000001800 0.000000659 0.000000347 20 6 0.000001126 0.000000257 0.000000331 21 6 0.000000152 -0.000000220 0.000000129 22 6 -0.000000350 -0.000000209 -0.000000088 23 6 -0.000001146 0.000000191 -0.000000538 24 6 -0.000000740 -0.000000082 -0.000000265 25 6 -0.000000651 -0.000000060 -0.000000229 26 6 -0.000001132 0.000000086 -0.000000463 27 6 -0.000001076 0.000000103 -0.000000363 28 6 -0.000000556 -0.000000157 -0.000000107 29 6 -0.000000070 -0.000000309 0.000000130 30 6 -0.000000117 -0.000000288 0.000000033 31 6 -0.000000424 -0.000000271 -0.000000253 32 1 -0.000000019 0.000000026 -0.000000032 33 1 0.000001204 -0.000000913 0.000000749 34 1 -0.000000195 0.000000864 -0.000000374 35 1 0.000001511 0.000001632 0.000000092 36 1 0.000000396 -0.000000591 0.000000374 37 1 -0.000001612 0.000000339 -0.000000712 38 1 -0.000001581 0.000000246 -0.000000652 39 1 -0.000001463 0.000000170 -0.000000598 40 1 0.000000383 -0.000000469 0.000000284 41 1 0.000000270 -0.000000381 0.000000210 42 1 0.000000588 -0.000001044 0.000000551 43 1 -0.000000198 -0.000001216 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000649 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 0.000000040 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities 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 24 25 122 DE= -3.23D-11 DEPred=-1.16D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00292 0.00395 0.00430 0.00930 Eigenvalues --- 0.01142 0.01529 0.01554 0.01594 0.01828 Eigenvalues --- 0.01887 0.01972 0.02023 0.02068 0.02120 Eigenvalues --- 0.02147 0.02174 0.02183 0.02215 0.02221 Eigenvalues --- 0.02234 0.02242 0.02291 0.02352 0.02421 Eigenvalues --- 0.02476 0.02536 0.02600 0.02627 0.02832 Eigenvalues --- 0.03551 0.03737 0.04371 0.05259 0.05702 Eigenvalues --- 0.05849 0.05994 0.06611 0.06659 0.07509 Eigenvalues --- 0.08378 0.08517 0.09261 0.10700 0.12554 Eigenvalues --- 0.13272 0.14562 0.15813 0.15883 0.15964 Eigenvalues --- 0.16002 0.16010 0.16026 0.16046 0.16085 Eigenvalues --- 0.16946 0.17702 0.19888 0.20628 0.21173 Eigenvalues --- 0.22068 0.22527 0.22880 0.23066 0.24006 Eigenvalues --- 0.24129 0.24337 0.24501 0.24879 0.25019 Eigenvalues --- 0.25719 0.25899 0.26410 0.27398 0.28833 Eigenvalues --- 0.29822 0.30057 0.31030 0.32090 0.32559 Eigenvalues --- 0.33296 0.34329 0.34448 0.34982 0.35009 Eigenvalues --- 0.35235 0.35363 0.35388 0.35472 0.35488 Eigenvalues --- 0.35522 0.35691 0.35757 0.35879 0.36003 Eigenvalues --- 0.36170 0.36434 0.36878 0.41134 0.42706 Eigenvalues --- 0.42821 0.44341 0.45375 0.46201 0.46675 Eigenvalues --- 0.46877 0.47659 0.48457 0.49640 0.50337 Eigenvalues --- 0.51812 0.51940 0.52453 0.53012 0.53582 Eigenvalues --- 0.55586 0.56420 0.57355 0.59392 0.60892 Eigenvalues --- 0.64999 0.67832 1.32451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.40564049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45168 0.54832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 -0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 -0.00000 2.77943 R25 2.98309 0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53955 0.00000 -0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 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-0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000014 0.000004 NO Predicted change in Energy=-9.573602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709340 5.285937 7.306054 2 9 0 -1.132019 7.888739 3.767507 3 9 0 3.824108 9.716032 3.925537 4 8 0 3.137209 5.681921 4.877146 5 1 0 3.382482 5.430044 3.960833 6 7 0 5.340641 7.387227 0.974998 7 7 0 4.515222 5.989805 2.530336 8 7 0 5.004576 7.109615 3.115730 9 7 0 2.011229 7.549460 8.469799 10 7 0 -0.426731 9.364334 15.448270 11 6 0 4.736990 6.207076 1.248180 12 6 0 5.486750 7.928408 2.170741 13 6 0 4.929781 7.268112 4.558643 14 6 0 3.523757 6.994320 5.055543 15 6 0 2.376765 8.047388 4.913038 16 6 0 1.038656 7.524813 4.553909 17 6 0 0.082879 8.355045 4.103144 18 6 0 0.275917 9.786740 4.206020 19 6 0 1.551905 10.216165 4.186371 20 6 0 2.586348 9.399773 4.374137 21 6 0 3.027480 7.622832 6.287174 22 6 0 2.277761 6.933951 7.357449 23 6 0 1.070696 5.488965 8.885070 24 6 0 1.324047 6.746133 9.352991 25 6 0 0.940341 7.292941 10.667592 26 6 0 0.255287 6.518284 11.610227 27 6 0 -0.098492 7.045816 12.839113 28 6 0 0.231086 8.369214 13.147879 29 6 0 0.915510 9.152969 12.215272 30 6 0 1.264274 8.615013 10.988363 31 6 0 -0.133002 8.920115 14.420714 32 1 0 4.453405 5.489535 0.491676 33 1 0 5.923026 8.890440 2.394961 34 1 0 0.834131 6.469426 4.670653 35 1 0 -0.580778 10.405285 4.467093 36 1 0 3.631553 8.428669 6.690246 37 1 0 0.555345 4.676029 9.373831 38 1 0 -0.007080 5.490405 11.388536 39 1 0 -0.628989 6.437818 13.562593 40 1 0 1.170711 10.178734 12.454972 41 1 0 1.794265 9.215663 10.260185 42 1 0 5.267053 8.269181 4.807786 43 1 0 5.591563 6.537625 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960359 5.284617 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144248 4.308824 0.981443 0.000000 6 N 7.595000 7.067174 4.053255 4.794782 4.071873 7 N 5.583537 6.085054 4.038439 2.738837 1.908599 8 N 5.634110 6.220100 2.973668 2.937338 2.483212 9 N 2.563002 5.666276 5.350784 4.202701 5.167498 10 N 9.353705 11.794704 12.286851 11.747787 12.725956 11 C 6.834691 6.604565 4.507146 4.000560 3.130009 12 C 6.900936 6.808770 3.006540 4.229855 3.724808 13 C 4.674241 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961191 16 C 3.610635 2.337243 3.599310 2.811522 3.198955 17 C 4.724767 1.343901 3.985051 4.132021 4.411719 18 C 5.649968 2.403536 3.559962 5.048459 5.356460 19 C 5.836468 3.577123 2.341170 4.852806 5.129214 20 C 5.127273 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042412 4.680725 2.908287 3.875455 23 C 1.715336 6.066328 7.074344 4.513443 5.440215 24 C 2.543732 6.207693 6.672920 4.945027 5.919849 25 C 3.989908 7.229166 7.722875 6.399288 7.376657 26 C 4.707320 8.081525 9.056299 7.371524 8.335278 27 C 6.081132 9.169119 10.097954 8.701890 9.672216 28 C 6.768956 9.491065 9.988760 9.169086 10.147504 29 C 6.299566 8.783814 8.803221 8.416188 9.385195 30 C 4.983998 7.642674 7.592662 7.032630 8.001063 31 C 8.198772 10.749539 11.244597 10.595276 11.573605 32 H 7.348951 6.905375 5.481850 4.582764 3.631179 33 H 7.407188 7.256787 2.725752 4.921038 4.569536 34 H 3.018605 2.587638 4.476115 2.442738 2.842227 35 H 6.285862 2.669511 4.491255 6.025092 6.380968 36 H 3.735089 5.614763 3.055814 3.328113 4.062448 37 H 2.445280 6.678292 8.109892 5.281857 6.153194 38 H 4.433347 8.068308 9.393097 7.233356 8.164775 39 H 6.777823 9.914733 11.110788 9.496979 10.454727 40 H 7.123268 9.274627 8.944601 9.028394 9.979599 41 H 4.916996 7.244221 6.670712 6.577837 7.518988 42 H 5.272420 6.494232 2.225721 3.351859 3.511358 43 H 4.670725 6.973356 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631721 6.149768 0.000000 10 N 15.705003 14.236690 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204234 14.605613 13 C 3.609086 2.433097 1.453518 4.888174 12.315451 14 C 4.484004 2.892875 2.443153 3.775323 11.368029 15 C 4.972779 3.805774 3.318905 3.610000 10.981122 16 C 5.597732 4.305532 4.239017 4.034936 11.145326 17 C 6.194032 5.264385 5.171962 4.840990 11.401326 18 C 6.469048 5.932650 5.542197 5.118256 11.272104 19 C 5.715796 5.420869 4.766326 5.066562 11.466080 20 C 4.815663 4.329900 3.560370 4.530880 11.476773 21 C 5.798744 4.358209 3.772315 2.408735 9.944349 22 C 7.093826 5.403579 5.045648 1.298928 8.870311 23 C 9.187223 7.245567 7.168487 2.302758 7.767648 24 C 9.313151 7.569957 7.251333 1.377527 6.860949 25 C 10.645088 8.982921 8.578009 2.458231 5.386504 26 C 11.820490 10.043443 9.749969 3.742852 4.826564 27 C 13.055954 11.343385 10.981327 4.878061 3.505847 28 C 13.238235 11.693914 11.181092 5.072015 2.591290 29 C 12.208333 10.805624 10.183194 4.219053 3.506930 30 C 10.880795 9.433907 8.845023 2.834874 4.828224 31 C 14.597869 13.098618 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202762 33 H 2.148282 3.227062 2.129413 7.348745 14.523528 34 H 5.899902 4.285023 4.496691 4.121353 11.230641 35 H 7.507769 7.015462 6.624485 5.558408 11.031481 36 H 6.055546 4.902426 4.049971 2.562278 9.697841 37 H 10.039424 8.014989 8.054925 3.345665 7.735857 38 H 11.859081 9.958329 9.807031 4.102719 5.627155 39 H 13.963717 12.180899 11.888032 5.843205 3.487289 40 H 12.528792 11.279685 10.551752 4.847799 3.489255 41 H 10.106169 8.806834 8.110781 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151313 2.776756 2.082976 5.066566 12.358647 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612194 1.516171 0.000000 15 C 4.731660 4.148055 2.692723 1.563602 0.000000 16 C 5.132441 5.062402 3.899586 2.590132 1.480741 17 C 5.867312 5.754827 4.988122 3.820769 2.452039 18 C 6.439254 5.894789 5.303421 4.366665 2.817584 19 C 5.903434 4.977912 4.498850 3.876073 2.431467 20 C 4.958849 3.928384 3.173278 2.670066 1.470810 21 C 5.506202 4.804832 2.594686 1.469092 1.578584 22 C 6.625657 6.179684 3.870166 2.618190 2.687878 23 C 8.501735 8.398490 6.064311 4.790499 4.901875 24 C 8.810603 8.385141 6.021590 4.834085 4.744961 25 C 10.213667 9.657647 7.296267 6.185330 5.978913 26 C 11.294005 10.883959 8.493407 7.339849 7.189657 27 C 12.587101 12.074272 9.690155 8.585295 8.363773 28 C 12.906621 12.178419 9.852164 8.844089 8.515874 29 C 11.981616 11.103531 8.848222 7.919876 7.528625 30 C 10.617396 9.800571 7.522724 6.552119 6.202371 31 C 14.303603 13.513954 11.208092 10.236552 9.872005 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053451 4.430285 34 H 5.197544 5.479512 4.174301 2.767262 2.220008 35 H 7.501001 6.944282 6.341647 5.369186 3.808622 36 H 5.981100 4.911002 2.752457 2.177437 2.208696 37 H 9.265877 9.315644 7.002901 5.730057 5.880672 38 H 11.218139 11.004261 8.612797 7.405090 7.358869 39 H 13.434722 13.015315 10.614161 9.482873 9.297315 40 H 12.413083 11.377943 9.217068 8.392191 7.929563 41 H 9.946229 8.985019 6.792053 5.917246 5.504193 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649119 2.647985 22 C 3.121592 4.174628 4.698648 4.621205 3.882738 23 C 4.785881 5.661891 6.402816 6.682497 6.159557 24 C 4.870214 5.629386 6.069199 6.227921 5.781366 25 C 6.118869 6.704870 6.957903 7.136209 6.837811 26 C 7.170662 7.730441 8.093548 8.394593 8.130057 27 C 8.376583 8.835390 9.065491 9.361883 9.187235 28 C 8.673034 9.045961 9.053631 9.244697 9.142640 29 C 7.833425 8.193691 8.059706 8.123955 8.020974 30 C 6.530057 6.990674 6.953415 6.993820 6.790561 31 C 10.033618 10.335287 10.259543 10.452772 10.419148 32 H 5.683713 6.352586 7.050796 6.664120 5.818020 33 H 5.512084 6.108344 5.997760 4.906465 3.912797 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392222 4.390447 3.713418 2.720268 37 H 5.619680 6.445038 7.273494 7.654801 7.171866 38 H 7.207254 7.828869 8.374193 8.754109 8.438650 39 H 9.225995 9.678000 9.978957 10.341458 10.175426 40 H 8.335919 8.617555 8.306596 8.277468 8.240796 41 H 5.999292 6.448151 6.267728 6.160435 5.941957 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014015 6.460813 8.788439 8.611785 9.788544 34 H 2.958761 3.085244 4.333426 4.716024 6.054151 35 H 4.906553 5.345612 6.812936 6.394510 7.102583 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149637 6.477905 6.206920 7.349205 43 H 3.054661 4.068436 6.032760 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782025 11.406998 33 H 11.075718 12.195968 12.177648 11.026453 9.778875 34 H 6.963846 8.241708 8.708400 8.008078 6.685958 35 H 8.175094 9.033789 8.953254 7.990085 7.009726 36 H 6.265378 7.323529 7.298475 6.198985 4.910453 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628826 9.735907 9.743106 8.636426 7.371660 43 H 8.471514 9.675044 9.898395 8.962352 7.650808 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099748 5.614550 6.077577 0.000000 35 H 10.073768 8.081554 6.991992 4.187408 0.000000 36 H 8.612406 6.909140 4.890149 3.967740 5.156855 37 H 6.630016 9.733927 9.761040 5.041218 7.628317 38 H 4.579614 11.774442 11.296495 6.840766 8.508322 39 H 2.672859 14.056274 13.178022 9.011566 9.923268 40 H 2.673562 13.262169 11.200359 8.629478 8.180786 41 H 4.594748 10.787901 8.888993 6.301313 6.373064 42 H 11.045030 5.197813 2.576430 4.786305 6.235073 43 H 11.252533 4.795469 3.548615 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629251 2.244675 0.000000 39 H 8.327356 4.695984 2.451711 0.000000 40 H 6.507729 6.336550 4.950243 4.296534 0.000000 41 H 4.091387 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879433 10.712789 8.882897 43 H 3.189329 6.905934 8.536024 10.559291 9.376652 41 42 43 41 H 0.000000 42 H 6.533355 0.000000 43 H 6.995641 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966101926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000016 -0.000013 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3313 1215. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2782 121. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 0.000000184 -0.000000455 2 9 0.000000527 0.000001940 -0.000000430 3 9 0.000001378 -0.000000240 0.000000570 4 8 -0.000000547 -0.000000072 -0.000000184 5 1 -0.000000537 -0.000000057 -0.000000170 6 7 0.000000755 -0.000000456 0.000000466 7 7 -0.000000143 -0.000000361 0.000000076 8 7 0.000000363 -0.000000566 0.000000318 9 7 -0.000000202 -0.000000225 -0.000000117 10 7 -0.000000404 -0.000000261 -0.000000142 11 6 0.000000197 -0.000000198 0.000000087 12 6 0.000000827 -0.000000724 0.000000487 13 6 0.000000162 -0.000000843 0.000000362 14 6 -0.000000011 -0.000000316 0.000000128 15 6 0.000000424 0.000000190 0.000000078 16 6 0.000000276 0.000000910 -0.000000185 17 6 0.000000879 0.000001410 -0.000000130 18 6 0.000001277 0.000001180 0.000000103 19 6 0.000001485 0.000000829 0.000000313 20 6 0.000001207 0.000000131 0.000000396 21 6 0.000000088 -0.000000311 0.000000170 22 6 -0.000000331 -0.000000094 -0.000000094 23 6 -0.000001224 0.000000138 -0.000000505 24 6 -0.000000704 0.000000015 -0.000000200 25 6 -0.000000651 -0.000000052 -0.000000213 26 6 -0.000001087 0.000000066 -0.000000445 27 6 -0.000001043 -0.000000030 -0.000000385 28 6 -0.000000523 -0.000000178 -0.000000196 29 6 -0.000000076 -0.000000249 0.000000012 30 6 -0.000000162 -0.000000278 0.000000001 31 6 -0.000000519 -0.000000127 0.000000065 32 1 -0.000000030 0.000000032 -0.000000007 33 1 0.000001207 -0.000000953 0.000000744 34 1 -0.000000174 0.000000982 -0.000000374 35 1 0.000001615 0.000001597 0.000000061 36 1 0.000000391 -0.000000619 0.000000331 37 1 -0.000001647 0.000000296 -0.000000686 38 1 -0.000001503 0.000000216 -0.000000617 39 1 -0.000001398 0.000000141 -0.000000545 40 1 0.000000310 -0.000000433 0.000000266 41 1 0.000000195 -0.000000361 0.000000192 42 1 0.000000597 -0.000001033 0.000000543 43 1 -0.000000189 -0.000001218 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000642 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 0.000000066 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 123 DE= -5.78D-11 DEPred=-9.57D-12 R= 6.03D+00 Trust test= 6.03D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.00265 0.00341 0.00465 0.00919 Eigenvalues --- 0.01143 0.01538 0.01549 0.01593 0.01827 Eigenvalues --- 0.01893 0.01974 0.02024 0.02067 0.02120 Eigenvalues --- 0.02146 0.02172 0.02183 0.02214 0.02220 Eigenvalues --- 0.02234 0.02242 0.02281 0.02349 0.02412 Eigenvalues --- 0.02489 0.02534 0.02599 0.02618 0.02827 Eigenvalues --- 0.03566 0.03690 0.05047 0.05387 0.05766 Eigenvalues --- 0.05860 0.06031 0.06653 0.06719 0.07507 Eigenvalues --- 0.08340 0.08496 0.09259 0.10631 0.12529 Eigenvalues --- 0.13314 0.14406 0.15788 0.15885 0.15954 Eigenvalues --- 0.16001 0.16008 0.16022 0.16044 0.16082 Eigenvalues --- 0.16856 0.17687 0.19659 0.20537 0.21163 Eigenvalues --- 0.22064 0.22581 0.22885 0.23038 0.24005 Eigenvalues --- 0.24119 0.24324 0.24451 0.24873 0.25016 Eigenvalues --- 0.25707 0.25902 0.26341 0.27315 0.28848 Eigenvalues --- 0.29815 0.30082 0.30872 0.31988 0.32620 Eigenvalues --- 0.33314 0.34307 0.34431 0.34955 0.35052 Eigenvalues --- 0.35240 0.35362 0.35387 0.35473 0.35487 Eigenvalues --- 0.35510 0.35672 0.35767 0.35870 0.36001 Eigenvalues --- 0.36202 0.36483 0.36874 0.41191 0.42735 Eigenvalues --- 0.42851 0.44039 0.45313 0.46195 0.46648 Eigenvalues --- 0.46871 0.47629 0.48442 0.49614 0.50001 Eigenvalues --- 0.51711 0.51965 0.52432 0.53029 0.53463 Eigenvalues --- 0.55245 0.56430 0.57105 0.59334 0.60751 Eigenvalues --- 0.65032 0.67792 1.32857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.30690426D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22323 0.77677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.122245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709341 5.285936 7.306054 2 9 0 -1.132019 7.888752 3.767513 3 9 0 3.824114 9.716029 3.925537 4 8 0 3.137205 5.681921 4.877143 5 1 0 3.382477 5.430044 3.960830 6 7 0 5.340640 7.387225 0.974997 7 7 0 4.515217 5.989803 2.530334 8 7 0 5.004575 7.109611 3.115728 9 7 0 2.011231 7.549459 8.469800 10 7 0 -0.426739 9.364335 15.448266 11 6 0 4.736986 6.207075 1.248177 12 6 0 5.486751 7.928404 2.170740 13 6 0 4.929781 7.268107 4.558642 14 6 0 3.523757 6.994318 5.055543 15 6 0 2.376768 8.047390 4.913040 16 6 0 1.038657 7.524818 4.553912 17 6 0 0.082881 8.355053 4.103149 18 6 0 0.275924 9.786748 4.206025 19 6 0 1.551913 10.216169 4.186375 20 6 0 2.586354 9.399774 4.374139 21 6 0 3.027483 7.622830 6.287175 22 6 0 2.277763 6.933950 7.357450 23 6 0 1.070697 5.488964 8.885070 24 6 0 1.324048 6.746132 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255304 6.518277 11.610234 27 6 0 -0.098477 7.045810 12.839118 28 6 0 0.231082 8.369215 13.147877 29 6 0 0.915489 9.152975 12.215263 30 6 0 1.264256 8.615018 10.988355 31 6 0 -0.133009 8.920116 14.420711 32 1 0 4.453398 5.489536 0.491673 33 1 0 5.923031 8.890434 2.394961 34 1 0 0.834129 6.469432 4.670656 35 1 0 -0.580769 10.405295 4.467100 36 1 0 3.631559 8.428665 6.690247 37 1 0 0.555345 4.676029 9.373830 38 1 0 -0.007047 5.490393 11.388550 39 1 0 -0.628961 6.437807 13.562604 40 1 0 1.170676 10.178745 12.454957 41 1 0 1.794234 9.215673 10.260171 42 1 0 5.267056 8.269174 4.807786 43 1 0 5.591562 6.537617 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845207 4.932307 4.201361 0.000000 5 H 3.743083 5.144248 4.308823 0.981443 0.000000 6 N 7.595000 7.067177 4.053254 4.794782 4.071873 7 N 5.583536 6.085055 4.038437 2.738836 1.908599 8 N 5.634109 6.220102 2.973667 2.937338 2.483212 9 N 2.563002 5.666272 5.350785 4.202701 5.167498 10 N 9.353705 11.794692 12.286852 11.747787 12.725956 11 C 6.834691 6.604567 4.507144 4.000560 3.130009 12 C 6.900936 6.808772 3.006539 4.229855 3.724808 13 C 4.674239 6.144632 2.759646 2.414697 2.475884 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961191 16 C 3.610637 2.337243 3.599310 2.811522 3.198956 17 C 4.724770 1.343901 3.985051 4.132021 4.411719 18 C 5.649971 2.403536 3.559962 5.048459 5.356459 19 C 5.836470 3.577123 2.341169 4.852806 5.129213 20 C 5.127274 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066327 7.074345 4.513442 5.440215 24 C 2.543732 6.207689 6.672921 4.945027 5.919849 25 C 3.989908 7.229160 7.722876 6.399288 7.376657 26 C 4.707320 8.081531 9.056302 7.371523 8.335277 27 C 6.081132 9.169121 10.097957 8.701889 9.672215 28 C 6.768956 9.491054 9.988762 9.169086 10.147505 29 C 6.299566 8.783793 8.803221 8.416189 9.385196 30 C 4.983998 7.642653 7.592661 7.032631 8.001064 31 C 8.198772 10.749528 11.244598 10.595276 11.573605 32 H 7.348951 6.905378 5.481848 4.582764 3.631179 33 H 7.407187 7.256789 2.725751 4.921038 4.569536 34 H 3.018606 2.587638 4.476115 2.442738 2.842228 35 H 6.285866 2.669511 4.491255 6.025092 6.380968 36 H 3.735089 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281857 6.153193 38 H 4.433347 8.068326 9.393102 7.233354 8.164774 39 H 6.777823 9.914742 11.110792 9.496979 10.454726 40 H 7.123268 9.274597 8.944599 9.028396 9.979600 41 H 4.916996 7.244190 6.670709 6.577839 7.518989 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670722 6.973357 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149769 0.000000 10 N 15.705004 14.236691 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204234 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315453 14 C 4.484004 2.892875 2.443153 3.775323 11.368030 15 C 4.972780 3.805774 3.318905 3.609998 10.981119 16 C 5.597734 4.305533 4.239018 4.034933 11.145320 17 C 6.194034 5.264386 5.171963 4.840986 11.401317 18 C 6.469049 5.932650 5.542197 5.118254 11.272096 19 C 5.715796 5.420868 4.766326 5.066561 11.466075 20 C 4.815663 4.329899 3.560370 4.530879 11.476771 21 C 5.798744 4.358209 3.772315 2.408735 9.944349 22 C 7.093826 5.403579 5.045648 1.298928 8.870311 23 C 9.187223 7.245566 7.168486 2.302758 7.767648 24 C 9.313151 7.569957 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578010 2.458231 5.386504 26 C 11.820490 10.043442 9.749968 3.742852 4.826564 27 C 13.055954 11.343384 10.981326 4.878061 3.505847 28 C 13.238236 11.693915 11.181093 5.072015 2.591290 29 C 12.208334 10.805626 10.183196 4.219053 3.506930 30 C 10.880796 9.433908 8.845026 2.834874 4.828224 31 C 14.597870 13.098618 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348745 14.523530 34 H 5.899904 4.285024 4.496693 4.121349 11.230634 35 H 7.507770 7.015462 6.624485 5.558405 11.031470 36 H 6.055546 4.902426 4.049971 2.562279 9.697843 37 H 10.039424 8.014988 8.054925 3.345665 7.735856 38 H 11.859081 9.958327 9.807028 4.102719 5.627155 39 H 13.963717 12.180898 11.888031 5.843205 3.487289 40 H 12.528793 11.279687 10.551756 4.847799 3.489255 41 H 10.106170 8.806837 8.110786 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117694 43 H 4.151313 2.776756 2.082976 5.066567 12.358652 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731660 4.148056 2.692723 1.563602 0.000000 16 C 5.132443 5.062404 3.899586 2.590132 1.480741 17 C 5.867314 5.754829 4.988123 3.820769 2.452039 18 C 6.439254 5.894790 5.303421 4.366665 2.817584 19 C 5.903434 4.977912 4.498849 3.876073 2.431467 20 C 4.958849 3.928384 3.173278 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625657 6.179685 3.870166 2.618190 2.687878 23 C 8.501735 8.398490 6.064310 4.790498 4.901876 24 C 8.810603 8.385141 6.021590 4.834085 4.744961 25 C 10.213667 9.657647 7.296268 6.185330 5.978911 26 C 11.294005 10.883958 8.493405 7.339848 7.189659 27 C 12.587101 12.074272 9.690154 8.585294 8.363774 28 C 12.906622 12.178420 9.852166 8.844090 8.515872 29 C 11.981617 11.103533 8.848227 7.919877 7.528619 30 C 10.617396 9.800573 7.522729 6.552120 6.202365 31 C 14.303604 13.513955 11.208094 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053452 4.430285 34 H 5.197546 5.479514 4.174302 2.767262 2.220008 35 H 7.501002 6.944283 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752457 2.177437 2.208696 37 H 9.265876 9.315644 7.002900 5.730056 5.880672 38 H 11.218139 11.004260 8.612792 7.405089 7.358874 39 H 13.434722 13.015314 10.614158 9.482872 9.297318 40 H 12.413084 11.377946 9.217075 8.392193 7.929555 41 H 9.946230 8.985023 6.792062 5.917248 5.504184 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647986 22 C 3.121591 4.174627 4.698648 4.621205 3.882739 23 C 4.785881 5.661891 6.402817 6.682498 6.159558 24 C 4.870211 5.629384 6.069198 6.227921 5.781366 25 C 6.118866 6.704866 6.957900 7.136208 6.837811 26 C 7.170666 7.730446 8.093555 8.394599 8.130061 27 C 8.376584 8.835393 9.065496 9.361888 9.187238 28 C 8.673028 9.045953 9.053625 9.244694 9.142639 29 C 7.833413 8.193675 8.059690 8.123944 8.020968 30 C 6.530045 6.990657 6.953398 6.993809 6.790555 31 C 10.033612 10.335278 10.259536 10.452768 10.419146 32 H 5.683715 6.352587 7.050796 6.664120 5.818019 33 H 5.512085 6.108346 5.997761 4.906465 3.912797 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392222 4.390448 3.713418 2.720269 37 H 5.619680 6.445038 7.273495 7.654802 7.171867 38 H 7.207264 7.828884 8.374210 8.754121 8.438658 39 H 9.226000 9.678008 9.978968 10.341466 10.175431 40 H 8.335902 8.617531 8.306570 8.277451 8.240786 41 H 5.999273 6.448125 6.267701 6.160415 5.941946 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345652 9.049408 9.481288 10.915272 33 H 5.014015 6.460813 8.788439 8.611786 9.788545 34 H 2.958760 3.085242 4.333425 4.716020 6.054147 35 H 4.906553 5.345612 6.812937 6.394508 7.102579 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206920 7.349206 43 H 3.054661 4.068436 6.032758 6.077621 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782024 11.406998 33 H 11.075717 12.195967 12.177650 11.026456 9.778878 34 H 6.963848 8.241708 8.708394 8.008066 6.685946 35 H 8.175102 9.033795 8.953246 7.990064 7.009706 36 H 6.265377 7.323529 7.298477 6.198989 4.910456 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735906 9.743109 8.636432 7.371665 43 H 8.471510 9.675042 9.898399 8.962361 7.650817 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099742 5.614552 6.077578 0.000000 35 H 10.073759 8.081555 6.991993 4.187408 0.000000 36 H 8.612407 6.909140 4.890149 3.967740 5.156855 37 H 6.630016 9.733927 9.761039 5.041217 7.628319 38 H 4.579614 11.774442 11.296492 6.840774 8.508342 39 H 2.672859 14.056274 13.178021 9.011570 9.923280 40 H 2.673562 13.262168 11.200363 8.629462 8.180755 41 H 4.594748 10.787901 8.888997 6.301295 6.373030 42 H 11.045033 5.197813 2.576430 4.786305 6.235073 43 H 11.252537 4.795469 3.548614 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629249 2.244675 0.000000 39 H 8.327355 4.695984 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091393 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879428 10.712785 8.882906 43 H 3.189329 6.905932 8.536014 10.559286 9.376665 41 42 43 41 H 0.000000 42 H 6.533365 0.000000 43 H 6.995656 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966925302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000010 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2114 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2877 896. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001069 0.000000161 -0.000000431 2 9 0.000000555 0.000001948 -0.000000422 3 9 0.000001453 -0.000000223 0.000000565 4 8 -0.000000555 -0.000000088 -0.000000143 5 1 -0.000000524 -0.000000079 -0.000000208 6 7 0.000000756 -0.000000448 0.000000450 7 7 -0.000000104 -0.000000335 0.000000084 8 7 0.000000350 -0.000000598 0.000000290 9 7 -0.000000222 -0.000000224 -0.000000071 10 7 -0.000000410 -0.000000238 -0.000000069 11 6 0.000000198 -0.000000234 0.000000115 12 6 0.000000800 -0.000000701 0.000000529 13 6 0.000000165 -0.000000868 0.000000323 14 6 0.000000017 -0.000000238 0.000000114 15 6 0.000000408 0.000000111 0.000000096 16 6 0.000000271 0.000000879 -0.000000185 17 6 0.000000867 0.000001441 -0.000000161 18 6 0.000001340 0.000001228 0.000000131 19 6 0.000001381 0.000000753 0.000000325 20 6 0.000001153 0.000000201 0.000000367 21 6 0.000000083 -0.000000317 0.000000163 22 6 -0.000000336 -0.000000082 -0.000000101 23 6 -0.000001224 0.000000145 -0.000000477 24 6 -0.000000708 0.000000002 -0.000000254 25 6 -0.000000655 -0.000000068 -0.000000227 26 6 -0.000001184 0.000000091 -0.000000436 27 6 -0.000001098 0.000000102 -0.000000406 28 6 -0.000000535 -0.000000134 -0.000000106 29 6 -0.000000046 -0.000000355 0.000000131 30 6 -0.000000085 -0.000000255 0.000000065 31 6 -0.000000453 -0.000000231 -0.000000197 32 1 -0.000000022 0.000000025 -0.000000013 33 1 0.000001205 -0.000000942 0.000000733 34 1 -0.000000169 0.000000989 -0.000000372 35 1 0.000001628 0.000001583 0.000000053 36 1 0.000000397 -0.000000612 0.000000331 37 1 -0.000001637 0.000000298 -0.000000686 38 1 -0.000001590 0.000000243 -0.000000663 39 1 -0.000001470 0.000000168 -0.000000602 40 1 0.000000396 -0.000000479 0.000000285 41 1 0.000000275 -0.000000391 0.000000219 42 1 0.000000602 -0.000001021 0.000000546 43 1 -0.000000202 -0.000001208 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000051 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 124 DE= 4.73D-11 DEPred=-2.12D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00183 0.00300 0.00389 0.00625 0.00913 Eigenvalues --- 0.01138 0.01535 0.01550 0.01610 0.01829 Eigenvalues --- 0.01886 0.01974 0.02024 0.02068 0.02120 Eigenvalues --- 0.02147 0.02174 0.02183 0.02215 0.02219 Eigenvalues --- 0.02234 0.02241 0.02286 0.02358 0.02455 Eigenvalues --- 0.02479 0.02538 0.02600 0.02627 0.02870 Eigenvalues --- 0.03571 0.03808 0.04347 0.05300 0.05710 Eigenvalues --- 0.05854 0.05975 0.06623 0.06659 0.07508 Eigenvalues --- 0.08358 0.08495 0.09261 0.10642 0.12531 Eigenvalues --- 0.13248 0.14566 0.15808 0.15881 0.15953 Eigenvalues --- 0.16001 0.16009 0.16022 0.16043 0.16082 Eigenvalues --- 0.16907 0.17696 0.19939 0.20533 0.21163 Eigenvalues --- 0.22062 0.22522 0.22885 0.23039 0.24000 Eigenvalues --- 0.24128 0.24349 0.24459 0.24889 0.25016 Eigenvalues --- 0.25697 0.25905 0.26384 0.27119 0.28896 Eigenvalues --- 0.29801 0.30062 0.30852 0.31971 0.32579 Eigenvalues --- 0.33321 0.34309 0.34427 0.34958 0.35036 Eigenvalues --- 0.35250 0.35363 0.35387 0.35472 0.35488 Eigenvalues --- 0.35498 0.35669 0.35781 0.35869 0.36000 Eigenvalues --- 0.36164 0.36408 0.36866 0.41107 0.42691 Eigenvalues --- 0.42824 0.44039 0.45410 0.46195 0.46611 Eigenvalues --- 0.46873 0.47632 0.48445 0.49616 0.49985 Eigenvalues --- 0.51708 0.51966 0.52354 0.52967 0.53514 Eigenvalues --- 0.55158 0.56419 0.57121 0.59334 0.60753 Eigenvalues --- 0.65014 0.67782 1.31720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.79481068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62727 0.37273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 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-0.00000 -0.00000 -0.00000 -0.00000 0.00155 D91 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000008 0.000004 NO Predicted change in Energy=-8.372499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709333 5.285938 7.306052 2 9 0 -1.132018 7.888743 3.767501 3 9 0 3.824110 9.716031 3.925538 4 8 0 3.137207 5.681921 4.877145 5 1 0 3.382480 5.430045 3.960832 6 7 0 5.340645 7.387226 0.975000 7 7 0 4.515220 5.989805 2.530336 8 7 0 5.004576 7.109614 3.115731 9 7 0 2.011228 7.549459 8.469799 10 7 0 -0.426726 9.364333 15.448272 11 6 0 4.736991 6.207077 1.248180 12 6 0 5.486754 7.928406 2.170743 13 6 0 4.929780 7.268111 4.558645 14 6 0 3.523755 6.994319 5.055543 15 6 0 2.376765 8.047388 4.913038 16 6 0 1.038656 7.524814 4.553906 17 6 0 0.082879 8.355047 4.103141 18 6 0 0.275919 9.786742 4.206018 19 6 0 1.551907 10.216166 4.186371 20 6 0 2.586349 9.399773 4.374137 21 6 0 3.027478 7.622831 6.287174 22 6 0 2.277758 6.933951 7.357449 23 6 0 1.070691 5.488966 8.885069 24 6 0 1.324045 6.746133 9.352991 25 6 0 0.940341 7.292941 10.667593 26 6 0 0.255296 6.518281 11.610232 27 6 0 -0.098482 7.045813 12.839117 28 6 0 0.231088 8.369214 13.147880 29 6 0 0.915503 9.152971 12.215269 30 6 0 1.264266 8.615015 10.988360 31 6 0 -0.132999 8.920114 14.420715 32 1 0 4.453405 5.489537 0.491676 33 1 0 5.923032 8.890437 2.394964 34 1 0 0.834130 6.469427 4.670649 35 1 0 -0.580776 10.405287 4.467090 36 1 0 3.631551 8.428668 6.690247 37 1 0 0.555338 4.676031 9.373829 38 1 0 -0.007065 5.490400 11.388544 39 1 0 -0.628972 6.437812 13.562601 40 1 0 1.170698 10.178739 12.454966 41 1 0 1.794250 9.215668 10.260178 42 1 0 5.267053 8.269179 4.807789 43 1 0 5.591561 6.537622 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932307 4.201361 0.000000 5 H 3.743085 5.144246 4.308824 0.981443 0.000000 6 N 7.595002 7.067174 4.053256 4.794782 4.071874 7 N 5.583537 6.085051 4.038438 2.738836 1.908599 8 N 5.634111 6.220100 2.973668 2.937338 2.483212 9 N 2.563002 5.666279 5.350783 4.202701 5.167498 10 N 9.353705 11.794711 12.286850 11.747787 12.725956 11 C 6.834692 6.604563 4.507146 4.000561 3.130009 12 C 6.900938 6.808771 3.006542 4.229856 3.724808 13 C 4.674242 6.144631 2.759646 2.414697 2.475885 14 C 3.357899 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961190 16 C 3.610634 2.337243 3.599310 2.811521 3.198954 17 C 4.724767 1.343901 3.985051 4.132021 4.411718 18 C 5.649967 2.403536 3.559962 5.048458 5.356459 19 C 5.836467 3.577123 2.341170 4.852806 5.129213 20 C 5.127272 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870408 3.254755 2.401532 3.216552 22 C 1.744046 5.042413 4.680725 2.908288 3.875455 23 C 1.715336 6.066330 7.074344 4.513444 5.440216 24 C 2.543732 6.207697 6.672920 4.945028 5.919850 25 C 3.989908 7.229171 7.722875 6.399289 7.376657 26 C 4.707320 8.081536 9.056299 7.371524 8.335278 27 C 6.081132 9.169130 10.097955 8.701890 9.672216 28 C 6.768956 9.491071 9.988760 9.169086 10.147505 29 C 6.299565 8.783815 8.803219 8.416188 9.385196 30 C 4.983998 7.642673 7.592660 7.032631 8.001064 31 C 8.198772 10.749546 11.244596 10.595276 11.573606 32 H 7.348952 6.905372 5.481850 4.582764 3.631179 33 H 7.407190 7.256789 2.725754 4.921039 4.569537 34 H 3.018605 2.587638 4.476115 2.442738 2.842225 35 H 6.285861 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614763 3.055813 3.328113 4.062448 37 H 2.445280 6.678293 8.109892 5.281858 6.153195 38 H 4.433347 8.068324 9.393099 7.233356 8.164776 39 H 6.777824 9.914748 11.110789 9.496980 10.454727 40 H 7.123268 9.274623 8.944598 9.028394 9.979599 41 H 4.916996 7.244214 6.670709 6.577837 7.518988 42 H 5.272420 6.494232 2.225721 3.351859 3.511358 43 H 4.670726 6.973356 3.800990 2.603777 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149768 0.000000 10 N 15.705002 14.236689 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204234 14.605612 13 C 3.609086 2.433097 1.453518 4.888173 12.315449 14 C 4.484004 2.892874 2.443153 3.775323 11.368029 15 C 4.972779 3.805773 3.318904 3.610001 10.981123 16 C 5.597732 4.305530 4.239017 4.034938 11.145330 17 C 6.194032 5.264383 5.171961 4.840992 11.401331 18 C 6.469049 5.932648 5.542196 5.118258 11.272108 19 C 5.715797 5.420867 4.766326 5.066563 11.466082 20 C 4.815664 4.329899 3.560370 4.530880 11.476774 21 C 5.798744 4.358208 3.772315 2.408734 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767649 24 C 9.313152 7.569957 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578009 2.458231 5.386504 26 C 11.820490 10.043443 9.749968 3.742852 4.826564 27 C 13.055954 11.343384 10.981326 4.878061 3.505847 28 C 13.238235 11.693914 11.181091 5.072015 2.591290 29 C 12.208332 10.805624 10.183193 4.219053 3.506930 30 C 10.880795 9.433906 8.845023 2.834874 4.828224 31 C 14.597869 13.098617 12.548915 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348745 14.523527 34 H 5.899902 4.285020 4.496691 4.121356 11.230645 35 H 7.507769 7.015459 6.624484 5.558410 11.031485 36 H 6.055546 4.902426 4.049971 2.562277 9.697840 37 H 10.039425 8.014990 8.054926 3.345665 7.735857 38 H 11.859082 9.958328 9.807030 4.102719 5.627155 39 H 13.963717 12.180899 11.888031 5.843205 3.487289 40 H 12.528791 11.279684 10.551752 4.847799 3.489255 41 H 10.106168 8.806834 8.110782 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117688 43 H 4.151313 2.776757 2.082976 5.066565 12.358645 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731659 4.148056 2.692723 1.563602 0.000000 16 C 5.132440 5.062403 3.899586 2.590132 1.480741 17 C 5.867311 5.754828 4.988122 3.820769 2.452039 18 C 6.439252 5.894790 5.303421 4.366664 2.817584 19 C 5.903433 4.977913 4.498850 3.876073 2.431467 20 C 4.958848 3.928385 3.173278 2.670066 1.470810 21 C 5.506202 4.804832 2.594686 1.469092 1.578584 22 C 6.625657 6.179685 3.870166 2.618190 2.687879 23 C 8.501736 8.398491 6.064312 4.790499 4.901876 24 C 8.810604 8.385141 6.021590 4.834085 4.744962 25 C 10.213667 9.657647 7.296266 6.185330 5.978914 26 C 11.294006 10.883958 8.493405 7.339849 7.189660 27 C 12.587101 12.074272 9.690153 8.585294 8.363775 28 C 12.906621 12.178418 9.852163 8.844089 8.515876 29 C 11.981616 11.103531 8.848221 7.919876 7.528624 30 C 10.617396 9.800571 7.522724 6.552119 6.202370 31 C 14.303603 13.513953 11.208090 10.236551 9.872006 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053452 4.430287 34 H 5.197542 5.479512 4.174301 2.767262 2.220008 35 H 7.501000 6.944283 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752457 2.177437 2.208696 37 H 9.265878 9.315646 7.002901 5.730057 5.880672 38 H 11.218140 11.004261 8.612794 7.405090 7.358873 39 H 13.434722 13.015314 10.614158 9.482873 9.297319 40 H 12.413082 11.377942 9.217068 8.392191 7.929561 41 H 9.946228 8.985020 6.792055 5.917246 5.504190 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649119 2.647985 22 C 3.121593 4.174629 4.698648 4.621205 3.882738 23 C 4.785883 5.661893 6.402817 6.682497 6.159557 24 C 4.870216 5.629389 6.069201 6.227922 5.781367 25 C 6.118872 6.704874 6.957905 7.136211 6.837812 26 C 7.170669 7.730450 8.093556 8.394598 8.130060 27 C 8.376590 8.835399 9.065499 9.361888 9.187238 28 C 8.673037 9.045965 9.053635 9.244699 9.142641 29 C 7.833425 8.193691 8.059705 8.123953 8.020972 30 C 6.530056 6.990672 6.953412 6.993817 6.790559 31 C 10.033622 10.335291 10.259547 10.452773 10.419149 32 H 5.683711 6.352583 7.050793 6.664119 5.818019 33 H 5.512086 6.108346 5.997763 4.906468 3.912800 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392222 4.390447 3.713417 2.720268 37 H 5.619681 6.445039 7.273494 7.654801 7.171866 38 H 7.207263 7.828882 8.374205 8.754117 8.438655 39 H 9.226004 9.678012 9.978968 10.341465 10.175430 40 H 8.335917 8.617551 8.306590 8.277463 8.240792 41 H 5.999288 6.448145 6.267720 6.160428 5.941952 42 H 4.300916 5.232548 5.251338 4.240193 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014016 6.460814 8.788440 8.611786 9.788544 34 H 2.958761 3.085245 4.333429 4.716027 6.054155 35 H 4.906553 5.345612 6.812936 6.394512 7.102586 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149637 6.477905 6.206919 7.349203 43 H 3.054661 4.068436 6.032760 6.077619 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406997 33 H 11.075718 12.195967 12.177648 11.026453 9.778875 34 H 6.963853 8.241715 8.708404 8.008079 6.685958 35 H 8.175103 9.033799 8.953259 7.990083 7.009723 36 H 6.265376 7.323527 7.298474 6.198985 4.910452 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628823 9.735904 9.743104 8.636426 7.371660 43 H 8.471510 9.675040 9.898393 8.962352 7.650809 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464586 4.165145 0.000000 34 H 10.099753 5.614548 6.077578 0.000000 35 H 10.073773 8.081552 6.991995 4.187408 0.000000 36 H 8.612404 6.909140 4.890150 3.967741 5.156855 37 H 6.630016 9.733928 9.761041 5.041220 7.628317 38 H 4.579614 11.774443 11.296494 6.840776 8.508336 39 H 2.672859 14.056275 13.178021 9.011575 9.923281 40 H 2.673562 13.262168 11.200359 8.629477 8.180780 41 H 4.594748 10.787900 8.888993 6.301310 6.373054 42 H 11.045028 5.197813 2.576430 4.786305 6.235074 43 H 11.252531 4.795469 3.548614 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629249 2.244676 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507729 6.336550 4.950243 4.296534 0.000000 41 H 4.091388 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879430 10.712785 8.882898 43 H 3.189330 6.905934 8.536018 10.559286 9.376654 41 42 43 41 H 0.000000 42 H 6.533357 0.000000 43 H 6.995645 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965361486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000002 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2991. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2462 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2991. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2656 2452. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001061 0.000000117 -0.000000448 2 9 0.000000544 0.000001954 -0.000000409 3 9 0.000001360 -0.000000248 0.000000553 4 8 -0.000000563 -0.000000089 -0.000000167 5 1 -0.000000540 -0.000000062 -0.000000176 6 7 0.000000746 -0.000000422 0.000000394 7 7 -0.000000084 -0.000000331 0.000000061 8 7 0.000000311 -0.000000621 0.000000321 9 7 -0.000000262 -0.000000173 -0.000000017 10 7 -0.000000401 -0.000000296 -0.000000220 11 6 0.000000164 -0.000000232 0.000000166 12 6 0.000000832 -0.000000733 0.000000540 13 6 0.000000191 -0.000000840 0.000000351 14 6 -0.000000004 -0.000000338 0.000000069 15 6 0.000000510 0.000000224 0.000000117 16 6 0.000000301 0.000000883 -0.000000166 17 6 0.000000744 0.000001358 -0.000000152 18 6 0.000001354 0.000001282 0.000000081 19 6 0.000001544 0.000000726 0.000000319 20 6 0.000001150 0.000000223 0.000000366 21 6 0.000000089 -0.000000279 0.000000097 22 6 -0.000000342 -0.000000138 -0.000000057 23 6 -0.000001178 0.000000182 -0.000000499 24 6 -0.000000717 -0.000000024 -0.000000254 25 6 -0.000000660 -0.000000064 -0.000000216 26 6 -0.000001086 0.000000082 -0.000000452 27 6 -0.000001060 0.000000011 -0.000000409 28 6 -0.000000542 -0.000000176 -0.000000172 29 6 -0.000000065 -0.000000273 0.000000038 30 6 -0.000000148 -0.000000280 0.000000017 31 6 -0.000000507 -0.000000108 0.000000095 32 1 -0.000000023 0.000000031 -0.000000024 33 1 0.000001209 -0.000000925 0.000000740 34 1 -0.000000181 0.000000942 -0.000000364 35 1 0.000001585 0.000001609 0.000000084 36 1 0.000000406 -0.000000600 0.000000349 37 1 -0.000001630 0.000000312 -0.000000700 38 1 -0.000001530 0.000000219 -0.000000631 39 1 -0.000001428 0.000000148 -0.000000563 40 1 0.000000335 -0.000000440 0.000000273 41 1 0.000000229 -0.000000368 0.000000205 42 1 0.000000591 -0.000001034 0.000000549 43 1 -0.000000185 -0.000001212 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000040 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 1.82D-12 DEPred=-8.37D-12 R=-2.17D-01 Trust test=-2.17D-01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00183 0.00300 0.00389 0.00625 0.00913 Eigenvalues --- 0.01138 0.01535 0.01550 0.01610 0.01829 Eigenvalues --- 0.01886 0.01974 0.02024 0.02068 0.02120 Eigenvalues --- 0.02147 0.02174 0.02183 0.02215 0.02219 Eigenvalues --- 0.02234 0.02241 0.02286 0.02358 0.02455 Eigenvalues --- 0.02479 0.02538 0.02600 0.02627 0.02870 Eigenvalues --- 0.03571 0.03808 0.04347 0.05300 0.05710 Eigenvalues --- 0.05854 0.05975 0.06623 0.06659 0.07508 Eigenvalues --- 0.08358 0.08495 0.09261 0.10642 0.12531 Eigenvalues --- 0.13248 0.14566 0.15808 0.15881 0.15953 Eigenvalues --- 0.16001 0.16009 0.16022 0.16043 0.16082 Eigenvalues --- 0.16907 0.17696 0.19939 0.20533 0.21163 Eigenvalues --- 0.22062 0.22522 0.22885 0.23039 0.24000 Eigenvalues --- 0.24128 0.24349 0.24459 0.24889 0.25016 Eigenvalues --- 0.25697 0.25905 0.26384 0.27119 0.28896 Eigenvalues --- 0.29801 0.30062 0.30852 0.31971 0.32579 Eigenvalues --- 0.33321 0.34309 0.34427 0.34958 0.35036 Eigenvalues --- 0.35250 0.35363 0.35387 0.35472 0.35488 Eigenvalues --- 0.35498 0.35669 0.35781 0.35869 0.36000 Eigenvalues --- 0.36164 0.36408 0.36866 0.41107 0.42691 Eigenvalues --- 0.42824 0.44039 0.45410 0.46195 0.46611 Eigenvalues --- 0.46873 0.47632 0.48445 0.49616 0.49985 Eigenvalues --- 0.51708 0.51966 0.52354 0.52967 0.53514 Eigenvalues --- 0.55158 0.56419 0.57121 0.59334 0.60753 Eigenvalues --- 0.65014 0.67782 1.31720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.30029948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83004673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 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-0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 -0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 -0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 A30 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10307 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 -0.00000 0.00000 0.00000 0.00000 2.05604 A42 2.11815 -0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A44 2.18873 -0.00000 0.00000 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2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 0.00000 0.00000 -0.00000 -0.00000 -2.49651 D56 0.50365 0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 0.00000 0.00000 -0.00000 -0.00000 1.21945 D58 -2.06358 0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 0.00000 0.00000 0.00001 0.00001 -0.10409 D76 3.01145 0.00000 0.00000 0.00001 0.00001 3.01146 D77 1.23210 0.00000 0.00000 0.00000 0.00000 1.23211 D78 -1.93553 0.00000 0.00000 0.00001 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-0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000025 0.000004 NO Predicted change in Energy=-1.381769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709338 5.285936 7.306052 2 9 0 -1.132016 7.888767 3.767516 3 9 0 3.824125 9.716028 3.925546 4 8 0 3.137200 5.681919 4.877144 5 1 0 3.382467 5.430042 3.960829 6 7 0 5.340638 7.387223 0.974996 7 7 0 4.515206 5.989803 2.530329 8 7 0 5.004572 7.109605 3.115726 9 7 0 2.011234 7.549456 8.469801 10 7 0 -0.426752 9.364337 15.448261 11 6 0 4.736976 6.207077 1.248173 12 6 0 5.486755 7.928397 2.170741 13 6 0 4.929782 7.268098 4.558641 14 6 0 3.523757 6.994315 5.055543 15 6 0 2.376772 8.047390 4.913042 16 6 0 1.038659 7.524824 4.553913 17 6 0 0.082886 8.355064 4.103153 18 6 0 0.275934 9.786757 4.206032 19 6 0 1.551925 10.216175 4.186381 20 6 0 2.586363 9.399775 4.374144 21 6 0 3.027486 7.622827 6.287176 22 6 0 2.277765 6.933948 7.357450 23 6 0 1.070694 5.488964 8.885069 24 6 0 1.324050 6.746130 9.352991 25 6 0 0.940342 7.292939 10.667592 26 6 0 0.255332 6.518267 11.610245 27 6 0 -0.098453 7.045800 12.839128 28 6 0 0.231077 8.369215 13.147875 29 6 0 0.915458 9.152984 12.215249 30 6 0 1.264229 8.615027 10.988343 31 6 0 -0.133018 8.920118 14.420707 32 1 0 4.453382 5.489544 0.491666 33 1 0 5.923041 8.890425 2.394963 34 1 0 0.834127 6.469439 4.670654 35 1 0 -0.580756 10.405308 4.467109 36 1 0 3.631564 8.428661 6.690248 37 1 0 0.555338 4.676030 9.373827 38 1 0 -0.006995 5.490373 11.388572 39 1 0 -0.628917 6.437790 13.562623 40 1 0 1.170623 10.178763 12.454933 41 1 0 1.794187 9.215689 10.260150 42 1 0 5.267063 8.269163 4.807787 43 1 0 5.591560 6.537604 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231564 0.000000 3 F 5.960358 5.284618 0.000000 4 O 2.845204 4.932308 4.201362 0.000000 5 H 3.743080 5.144245 4.308826 0.981443 0.000000 6 N 7.595000 7.067176 4.053257 4.794785 4.071878 7 N 5.583535 6.085048 4.038438 2.738838 1.908602 8 N 5.634108 6.220100 2.973669 2.937339 2.483215 9 N 2.563002 5.666271 5.350781 4.202699 5.167496 10 N 9.353705 11.794681 12.286846 11.747785 12.725954 11 C 6.834691 6.604562 4.507146 4.000563 3.130013 12 C 6.900935 6.808773 3.006544 4.229857 3.724812 13 C 4.674238 6.144632 2.759647 2.414697 2.475886 14 C 3.357897 4.912767 2.962235 1.379723 1.914500 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610637 2.337243 3.599311 2.811522 3.198953 17 C 4.724771 1.343902 3.985052 4.132022 4.411717 18 C 5.649970 2.403536 3.559962 5.048459 5.356458 19 C 5.836470 3.577123 2.341170 4.852806 5.129213 20 C 5.127273 4.059247 1.353998 3.791950 4.069815 21 C 2.869962 4.870407 3.254754 2.401531 3.216552 22 C 1.744046 5.042411 4.680723 2.908285 3.875453 23 C 1.715336 6.066328 7.074343 4.513440 5.440212 24 C 2.543732 6.207689 6.672918 4.945025 5.919846 25 C 3.989908 7.229158 7.722872 6.399286 7.376654 26 C 4.707319 8.081547 9.056300 7.371519 8.335273 27 C 6.081132 9.169133 10.097954 8.701886 9.672212 28 C 6.768955 9.491047 9.988756 9.169084 10.147502 29 C 6.299565 8.783769 8.803212 8.416188 9.385195 30 C 4.983998 7.642629 7.592652 7.032631 8.001063 31 C 8.198772 10.749519 11.244592 10.595275 11.573604 32 H 7.348952 6.905370 5.481849 4.582768 3.631183 33 H 7.407188 7.256794 2.725758 4.921041 4.569540 34 H 3.018608 2.587638 4.476116 2.442739 2.842224 35 H 6.285865 2.669512 4.491255 6.025092 6.380966 36 H 3.735089 5.614761 3.055809 3.328113 4.062448 37 H 2.445280 6.678290 8.109890 5.281854 6.153190 38 H 4.433346 8.068361 9.393103 7.233349 8.164769 39 H 6.777823 9.914765 11.110791 9.496974 10.454721 40 H 7.123268 9.274559 8.944587 9.028396 9.979600 41 H 4.916997 7.244148 6.670697 6.577840 7.518990 42 H 5.272417 6.494234 2.225722 3.351859 3.511359 43 H 4.670721 6.973357 3.800991 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149769 0.000000 10 N 15.705004 14.236692 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320616 2.198035 1.340119 7.204235 14.605616 13 C 3.609086 2.433097 1.453518 4.888175 12.315457 14 C 4.484004 2.892874 2.443152 3.775323 11.368030 15 C 4.972779 3.805770 3.318903 3.609998 10.981117 16 C 5.597732 4.305527 4.239016 4.034933 11.145315 17 C 6.194033 5.264380 5.171960 4.840986 11.401309 18 C 6.469048 5.932644 5.542195 5.118252 11.272086 19 C 5.715795 5.420864 4.766325 5.066560 11.466068 20 C 4.815663 4.329896 3.560369 4.530878 11.476766 21 C 5.798744 4.358208 3.772315 2.408735 9.944350 22 C 7.093826 5.403578 5.045647 1.298928 8.870311 23 C 9.187223 7.245566 7.168486 2.302758 7.767647 24 C 9.313151 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578010 2.458231 5.386504 26 C 11.820489 10.043440 9.749965 3.742852 4.826563 27 C 13.055953 11.343383 10.981324 4.878061 3.505847 28 C 13.238236 11.693915 11.181095 5.072016 2.591289 29 C 12.208334 10.805627 10.183200 4.219054 3.506930 30 C 10.880796 9.433910 8.845030 2.834874 4.828224 31 C 14.597870 13.098619 12.548919 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348747 14.523534 34 H 5.899904 4.285019 4.496691 4.121351 11.230630 35 H 7.507769 7.015456 6.624483 5.558403 11.031457 36 H 6.055546 4.902425 4.049971 2.562280 9.697845 37 H 10.039424 8.014988 8.054924 3.345665 7.735856 38 H 11.859080 9.958323 9.807022 4.102718 5.627154 39 H 13.963716 12.180895 11.888027 5.843205 3.487288 40 H 12.528794 11.279690 10.551762 4.847800 3.489256 41 H 10.106171 8.806840 8.110793 2.455360 5.645454 42 H 3.933639 3.308714 2.067981 4.952650 12.117698 43 H 4.151312 2.776758 2.082977 5.066569 12.358659 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731657 4.148056 2.692724 1.563602 0.000000 16 C 5.132438 5.062405 3.899586 2.590133 1.480741 17 C 5.867308 5.754829 4.988123 3.820770 2.452039 18 C 6.439249 5.894791 5.303421 4.366664 2.817584 19 C 5.903430 4.977914 4.498850 3.876073 2.431467 20 C 4.958846 3.928386 3.173279 2.670066 1.470811 21 C 5.506201 4.804832 2.594686 1.469092 1.578584 22 C 6.625657 6.179685 3.870166 2.618190 2.687878 23 C 8.501735 8.398490 6.064310 4.790498 4.901876 24 C 8.810603 8.385141 6.021591 4.834084 4.744960 25 C 10.213666 9.657648 7.296269 6.185330 5.978911 26 C 11.294004 10.883957 8.493401 7.339847 7.189664 27 C 12.587100 12.074271 9.690152 8.585293 8.363777 28 C 12.906621 12.178421 9.852169 8.844090 8.515870 29 C 11.981616 11.103536 8.848234 7.919878 7.528613 30 C 10.617396 9.800576 7.522737 6.552121 6.202358 31 C 14.303604 13.513957 11.208098 10.236553 9.872000 32 H 1.080547 3.136106 4.464359 4.894641 5.513933 33 H 3.149958 1.079869 2.880973 4.053453 4.430288 34 H 5.197542 5.479514 4.174302 2.767263 2.220008 35 H 7.500997 6.944284 6.341647 5.369186 3.808622 36 H 5.981099 4.911002 2.752458 2.177437 2.208695 37 H 9.265876 9.315644 7.002899 5.730056 5.880671 38 H 11.218138 11.004256 8.612783 7.405086 7.358883 39 H 13.434721 13.015312 10.614153 9.482871 9.297324 40 H 12.413084 11.377951 9.217087 8.392195 7.929544 41 H 9.946230 8.985028 6.792075 5.917251 5.504171 42 H 4.147776 2.668033 1.085340 2.173876 2.900698 43 H 3.891906 3.181909 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437857 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649119 2.647985 22 C 3.121593 4.174628 4.698647 4.621205 3.882738 23 C 4.785882 5.661892 6.402817 6.682497 6.159557 24 C 4.870212 5.629384 6.069197 6.227920 5.781365 25 C 6.118865 6.704864 6.957896 7.136205 6.837808 26 C 7.170676 7.730460 8.093567 8.394607 8.130065 27 C 8.376591 8.835402 9.065504 9.361893 9.187240 28 C 8.673025 9.045947 9.053617 9.244688 9.142635 29 C 7.833400 8.193654 8.059667 8.123926 8.020957 30 C 6.530031 6.990636 6.953374 6.993791 6.790544 31 C 10.033608 10.335271 10.259527 10.452761 10.419142 32 H 5.683709 6.352580 7.050789 6.664114 5.818016 33 H 5.512088 6.108350 5.997766 4.906471 3.912802 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392220 4.390445 3.713416 2.720266 37 H 5.619680 6.445038 7.273493 7.654801 7.171866 38 H 7.207284 7.828912 8.374237 8.754140 8.438668 39 H 9.226013 9.678026 9.978985 10.341478 10.175437 40 H 8.335882 8.617499 8.306535 8.277424 8.240770 41 H 5.999249 6.448089 6.267660 6.160384 5.941927 42 H 4.300918 5.232550 5.251340 4.240195 2.941510 43 H 4.683035 5.874433 6.284339 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025040 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511644 4.953710 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049408 9.481287 10.915272 33 H 5.014017 6.460814 8.788440 8.611787 9.788546 34 H 2.958761 3.085244 4.333427 4.716021 6.054147 35 H 4.906552 5.345611 6.812936 6.394506 7.102575 36 H 1.084779 2.124170 4.474049 3.904578 4.934755 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307113 4.853244 2.725608 2.737187 2.160209 39 H 8.228349 6.870163 5.066405 4.650823 3.402214 40 H 6.929790 6.143202 5.894755 4.629099 3.402293 41 H 4.454522 3.723689 4.037670 2.672581 2.142902 42 H 2.760805 4.149637 6.477904 6.206921 7.349207 43 H 3.054662 4.068437 6.032759 6.077622 7.347049 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929154 13.251451 13.649175 12.782023 11.406996 33 H 11.075716 12.195967 12.177653 11.026461 9.778883 34 H 6.963858 8.241715 8.708391 8.008055 6.685934 35 H 8.175117 9.033804 8.953236 7.990035 7.009677 36 H 6.265375 7.323528 7.298479 6.198993 4.910461 37 H 2.912972 4.248714 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083873 2.145908 41 H 3.386285 3.865441 3.390986 2.144413 1.082550 42 H 8.628820 9.735904 9.743112 8.636440 7.371674 43 H 8.471504 9.675038 9.898405 8.962375 7.650831 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099738 5.614548 6.077581 0.000000 35 H 10.073747 8.081548 6.991998 4.187408 0.000000 36 H 8.612410 6.909140 4.890150 3.967740 5.156852 37 H 6.630016 9.733927 9.761040 5.041217 7.628317 38 H 4.579615 11.774443 11.296489 6.840794 8.508374 39 H 2.672859 14.056274 13.178019 9.011582 9.923301 40 H 2.673562 13.262166 11.200370 8.629445 8.180709 41 H 4.594748 10.787899 8.889004 6.301275 6.372981 42 H 11.045037 5.197813 2.576430 4.786307 6.235075 43 H 11.252544 4.795470 3.548613 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629245 2.244676 0.000000 39 H 8.327353 4.695984 2.451710 0.000000 40 H 6.507741 6.336550 4.950243 4.296534 0.000000 41 H 4.091402 4.788405 4.289006 4.949190 2.476573 42 H 2.498791 7.480620 8.879419 10.712780 8.882919 43 H 3.189333 6.905933 8.535999 10.559277 9.376687 41 42 43 41 H 0.000000 42 H 6.533379 0.000000 43 H 6.995680 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194848 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968751066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000017 0.000016 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3313 1215. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1181 246. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001086 -0.000000001 -0.000000378 2 9 0.000000763 0.000002071 -0.000000370 3 9 0.000001578 -0.000000238 0.000000457 4 8 -0.000000422 0.000000002 -0.000000492 5 1 -0.000000557 0.000000035 -0.000000026 6 7 0.000000775 -0.000000369 0.000000575 7 7 -0.000000178 -0.000000353 0.000000072 8 7 0.000000437 -0.000000632 0.000000572 9 7 -0.000000268 -0.000000097 -0.000000028 10 7 -0.000000717 0.000000305 0.000001064 11 6 0.000000252 -0.000000220 0.000000093 12 6 0.000000732 -0.000000673 0.000000082 13 6 0.000000238 -0.000000758 0.000000188 14 6 -0.000000299 -0.000000638 0.000000292 15 6 0.000000663 0.000000413 0.000000127 16 6 0.000000315 0.000000928 -0.000000198 17 6 0.000000514 0.000001009 -0.000000234 18 6 0.000001476 0.000001571 0.000000154 19 6 0.000001613 0.000000710 0.000000355 20 6 0.000000738 -0.000000013 0.000000448 21 6 0.000000259 -0.000000110 -0.000000049 22 6 -0.000000424 -0.000000131 -0.000000043 23 6 -0.000001223 0.000000125 -0.000000605 24 6 -0.000000688 -0.000000047 -0.000000175 25 6 -0.000000624 -0.000000094 -0.000000255 26 6 -0.000001171 0.000000037 -0.000000485 27 6 -0.000001140 0.000000027 -0.000000238 28 6 -0.000000503 -0.000000057 -0.000000112 29 6 -0.000000061 -0.000000240 0.000000121 30 6 -0.000000098 -0.000000248 0.000000056 31 6 -0.000000173 -0.000000862 -0.000001361 32 1 -0.000000048 -0.000000010 0.000000044 33 1 0.000001231 -0.000000962 0.000000845 34 1 -0.000000173 0.000000951 -0.000000372 35 1 0.000001554 0.000001501 0.000000028 36 1 0.000000382 -0.000000667 0.000000427 37 1 -0.000001612 0.000000378 -0.000000683 38 1 -0.000001548 0.000000298 -0.000000636 39 1 -0.000001424 0.000000194 -0.000000601 40 1 0.000000355 -0.000000500 0.000000278 41 1 0.000000239 -0.000000409 0.000000195 42 1 0.000000576 -0.000001020 0.000000557 43 1 -0.000000253 -0.000001208 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001297 RMS 0.000000104 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -3.46D-11 DEPred=-1.38D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00183 0.00300 0.00389 0.00625 0.00913 Eigenvalues --- 0.01138 0.01535 0.01550 0.01610 0.01829 Eigenvalues --- 0.01886 0.01974 0.02024 0.02068 0.02120 Eigenvalues --- 0.02147 0.02174 0.02183 0.02215 0.02219 Eigenvalues --- 0.02234 0.02241 0.02286 0.02358 0.02455 Eigenvalues --- 0.02479 0.02538 0.02600 0.02627 0.02870 Eigenvalues --- 0.03571 0.03808 0.04347 0.05300 0.05710 Eigenvalues --- 0.05854 0.05975 0.06623 0.06659 0.07508 Eigenvalues --- 0.08358 0.08495 0.09261 0.10642 0.12531 Eigenvalues --- 0.13248 0.14566 0.15808 0.15881 0.15953 Eigenvalues --- 0.16001 0.16009 0.16022 0.16043 0.16082 Eigenvalues --- 0.16907 0.17696 0.19939 0.20533 0.21163 Eigenvalues --- 0.22062 0.22522 0.22885 0.23039 0.24000 Eigenvalues --- 0.24128 0.24349 0.24459 0.24889 0.25016 Eigenvalues --- 0.25697 0.25905 0.26384 0.27119 0.28896 Eigenvalues --- 0.29801 0.30062 0.30852 0.31971 0.32579 Eigenvalues --- 0.33321 0.34309 0.34427 0.34958 0.35036 Eigenvalues --- 0.35250 0.35363 0.35387 0.35472 0.35488 Eigenvalues --- 0.35498 0.35669 0.35781 0.35869 0.36000 Eigenvalues --- 0.36164 0.36408 0.36866 0.41107 0.42691 Eigenvalues --- 0.42824 0.44039 0.45410 0.46195 0.46611 Eigenvalues --- 0.46873 0.47632 0.48445 0.49616 0.49985 Eigenvalues --- 0.51708 0.51966 0.52354 0.52967 0.53514 Eigenvalues --- 0.55158 0.56419 0.57121 0.59334 0.60753 Eigenvalues --- 0.65014 0.67782 1.31720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.24199206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83004683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 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2.10005 A44 2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 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-2.56471 D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07120 0.00000 0.00000 0.00001 0.00001 -0.07119 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49651 0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50365 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 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0.00001 0.00001 1.23212 D78 -1.93552 -0.00000 0.00000 0.00001 0.00001 -1.93552 D79 -2.69910 -0.00000 0.00000 0.00001 0.00001 -2.69909 D80 0.41645 -0.00000 0.00000 0.00001 0.00001 0.41646 D81 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12845 -0.00000 0.00000 -0.00003 -0.00003 -3.12848 D86 0.01318 -0.00000 0.00000 -0.00003 -0.00003 0.01315 D87 0.01330 -0.00000 0.00000 -0.00003 -0.00003 0.01328 D88 -3.12825 -0.00000 0.00000 -0.00003 -0.00003 -3.12828 D89 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.584085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709350 5.285930 7.306057 2 9 0 -1.132020 7.888760 3.767527 3 9 0 3.824116 9.716027 3.925533 4 8 0 3.137204 5.681919 4.877139 5 1 0 3.382475 5.430045 3.960825 6 7 0 5.340638 7.387224 0.974994 7 7 0 4.515212 5.989804 2.530330 8 7 0 5.004573 7.109610 3.115725 9 7 0 2.011232 7.549456 8.469799 10 7 0 -0.426752 9.364342 15.448258 11 6 0 4.736981 6.207076 1.248173 12 6 0 5.486752 7.928402 2.170737 13 6 0 4.929781 7.268105 4.558639 14 6 0 3.523757 6.994316 5.055541 15 6 0 2.376770 8.047390 4.913043 16 6 0 1.038657 7.524821 4.553918 17 6 0 0.082881 8.355059 4.103160 18 6 0 0.275928 9.786753 4.206039 19 6 0 1.551917 10.216172 4.186384 20 6 0 2.586357 9.399774 4.374142 21 6 0 3.027487 7.622826 6.287175 22 6 0 2.277767 6.933946 7.357450 23 6 0 1.070704 5.488959 8.885072 24 6 0 1.324052 6.746129 9.352991 25 6 0 0.940341 7.292939 10.667591 26 6 0 0.255309 6.518275 11.610235 27 6 0 -0.098475 7.045809 12.839118 28 6 0 0.231076 8.369217 13.147873 29 6 0 0.915478 9.152978 12.215256 30 6 0 1.264249 8.615020 10.988350 31 6 0 -0.133019 8.920120 14.420704 32 1 0 4.453390 5.489538 0.491669 33 1 0 5.923035 8.890431 2.394959 34 1 0 0.834128 6.469435 4.670660 35 1 0 -0.580764 10.405301 4.467117 36 1 0 3.631566 8.428659 6.690249 37 1 0 0.555354 4.676024 9.373834 38 1 0 -0.007036 5.490388 11.388554 39 1 0 -0.628956 6.437805 13.562606 40 1 0 1.170659 10.178751 12.454947 41 1 0 1.794223 9.215675 10.260164 42 1 0 5.267057 8.269172 4.807783 43 1 0 5.591562 6.537614 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231568 0.000000 3 F 5.960363 5.284615 0.000000 4 O 2.845209 4.932308 4.201360 0.000000 5 H 3.743086 5.144250 4.308820 0.981443 0.000000 6 N 7.595002 7.067184 4.053252 4.794781 4.071872 7 N 5.583536 6.085058 4.038434 2.738834 1.908596 8 N 5.634109 6.220105 2.973664 2.937337 2.483210 9 N 2.563002 5.666262 5.350787 4.202703 5.167500 10 N 9.353706 11.794669 12.286853 11.747790 12.725959 11 C 6.834692 6.604573 4.507141 4.000559 3.130007 12 C 6.900937 6.808778 3.006539 4.229855 3.724806 13 C 4.674238 6.144633 2.759645 2.414697 2.475884 14 C 3.357898 4.912767 2.962237 1.379723 1.914499 15 C 3.714516 3.694453 2.419573 2.484955 2.961192 16 C 3.610642 2.337243 3.599309 2.811522 3.198957 17 C 4.724775 1.343901 3.985050 4.132021 4.411721 18 C 5.649975 2.403536 3.559961 5.048459 5.356461 19 C 5.836474 3.577122 2.341170 4.852805 5.129213 20 C 5.127278 4.059246 1.353999 3.791949 4.069813 21 C 2.869963 4.870406 3.254759 2.401533 3.216553 22 C 1.744046 5.042407 4.680729 2.908289 3.875456 23 C 1.715336 6.066326 7.074348 4.513445 5.440218 24 C 2.543733 6.207681 6.672924 4.945029 5.919852 25 C 3.989909 7.229147 7.722878 6.399291 7.376659 26 C 4.707320 8.081522 9.056304 7.371526 8.335280 27 C 6.081133 9.169108 10.097959 8.701892 9.672218 28 C 6.768956 9.491035 9.988763 9.169089 10.147507 29 C 6.299566 8.783770 8.803221 8.416191 9.385198 30 C 4.983998 7.642633 7.592662 7.032634 8.001066 31 C 8.198772 10.749507 11.244599 10.595279 11.573608 32 H 7.348952 6.905384 5.481844 4.582762 3.631176 33 H 7.407189 7.256796 2.725753 4.921038 4.569535 34 H 3.018612 2.587638 4.476114 2.442739 2.842230 35 H 6.285870 2.669511 4.491255 6.025092 6.380969 36 H 3.735088 5.614762 3.055821 3.328114 4.062448 37 H 2.445280 6.678292 8.109896 5.281860 6.153197 38 H 4.433347 8.068323 9.393105 7.233357 8.164777 39 H 6.777824 9.914732 11.110795 9.496982 10.454729 40 H 7.123268 9.274570 8.944598 9.028398 9.979601 41 H 4.916996 7.244166 6.670709 6.577840 7.518990 42 H 5.272417 6.494231 2.225721 3.351859 3.511357 43 H 4.670719 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149770 0.000000 10 N 15.705005 14.236692 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605616 13 C 3.609086 2.433097 1.453518 4.888176 12.315456 14 C 4.484005 2.892874 2.443153 3.775324 11.368030 15 C 4.972783 3.805774 3.318906 3.609995 10.981113 16 C 5.597738 4.305534 4.239020 4.034926 11.145309 17 C 6.194041 5.264388 5.171965 4.840977 11.401299 18 C 6.469056 5.932652 5.542199 5.118245 11.272076 19 C 5.715801 5.420869 4.766327 5.066555 11.466061 20 C 4.815666 4.329899 3.560370 4.530877 11.476764 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168487 2.302758 7.767649 24 C 9.313153 7.569957 7.251335 1.377527 6.860950 25 C 10.645090 8.982922 8.578011 2.458231 5.386505 26 C 11.820491 10.043443 9.749969 3.742852 4.826564 27 C 13.055956 11.343385 10.981328 4.878061 3.505848 28 C 13.238237 11.693915 11.181095 5.072015 2.591290 29 C 12.208334 10.805626 10.183198 4.219053 3.506930 30 C 10.880797 9.433908 8.845028 2.834874 4.828224 31 C 14.597871 13.098619 12.548919 6.472233 1.157359 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227061 2.129413 7.348748 14.523533 34 H 5.899908 4.285025 4.496694 4.121344 11.230624 35 H 7.507777 7.015464 6.624487 5.558394 11.031445 36 H 6.055548 4.902425 4.049971 2.562280 9.697844 37 H 10.039426 8.014989 8.054925 3.345665 7.735857 38 H 11.859083 9.958327 9.807029 4.102719 5.627155 39 H 13.963719 12.180899 11.888032 5.843205 3.487289 40 H 12.528794 11.279687 10.551758 4.847799 3.489255 41 H 10.106171 8.806836 8.110787 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117696 43 H 4.151312 2.776757 2.082976 5.066569 12.358657 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516172 0.000000 15 C 4.731662 4.148058 2.692722 1.563602 0.000000 16 C 5.132446 5.062408 3.899586 2.590132 1.480741 17 C 5.867318 5.754834 4.988123 3.820769 2.452039 18 C 6.439259 5.894796 5.303421 4.366665 2.817584 19 C 5.903437 4.977916 4.498849 3.876073 2.431467 20 C 4.958850 3.928387 3.173277 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578583 22 C 6.625658 6.179686 3.870166 2.618191 2.687877 23 C 8.501735 8.398491 6.064311 4.790498 4.901876 24 C 8.810604 8.385143 6.021591 4.834085 4.744959 25 C 10.213668 9.657649 7.296269 6.185331 5.978908 26 C 11.294006 10.883960 8.493407 7.339849 7.189658 27 C 12.587101 12.074274 9.690156 8.585295 8.363771 28 C 12.906622 12.178422 9.852168 8.844090 8.515867 29 C 11.981616 11.103535 8.848230 7.919878 7.528613 30 C 10.617396 9.800575 7.522732 6.552120 6.202359 31 C 14.303604 13.513957 11.208097 10.236553 9.871997 32 H 1.080547 3.136106 4.464358 4.894640 5.513937 33 H 3.149958 1.079869 2.880973 4.053453 4.430289 34 H 5.197548 5.479517 4.174302 2.767262 2.220008 35 H 7.501007 6.944288 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752455 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880674 38 H 11.218140 11.004262 8.612792 7.405090 7.358875 39 H 13.434723 13.015316 10.614160 9.482873 9.297316 40 H 12.413083 11.377948 9.217079 8.392193 7.929547 41 H 9.946229 8.985025 6.792065 5.917248 5.504176 42 H 4.147776 2.668034 1.085340 2.173876 2.900694 43 H 3.891905 3.181910 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738554 4.072443 3.649119 2.647986 22 C 3.121589 4.174624 4.698645 4.621204 3.882739 23 C 4.785881 5.661891 6.402817 6.682498 6.159559 24 C 4.870207 5.629377 6.069191 6.227917 5.781365 25 C 6.118859 6.704855 6.957888 7.136201 6.837808 26 C 7.170662 7.730439 8.093547 8.394594 8.130059 27 C 8.376578 8.835383 9.065485 9.361880 9.187235 28 C 8.673018 9.045938 9.053608 9.244682 9.142633 29 C 7.833401 8.193656 8.059669 8.123929 8.020960 30 C 6.530033 6.990640 6.953379 6.993796 6.790548 31 C 10.033601 10.335261 10.259517 10.452754 10.419140 32 H 5.683717 6.352592 7.050801 6.664123 5.818020 33 H 5.512090 6.108352 5.997768 4.906472 3.912802 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392221 4.390448 3.713419 2.720271 37 H 5.619681 6.445039 7.273496 7.654803 7.171869 38 H 7.207264 7.828882 8.374208 8.754121 8.438659 39 H 9.225996 9.678000 9.978959 10.341460 10.175429 40 H 8.335888 8.617508 8.306545 8.277432 8.240777 41 H 5.999259 6.448104 6.267678 6.160398 5.941937 42 H 4.300915 5.232547 5.251335 4.240190 2.941506 43 H 4.683035 5.874433 6.284338 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419865 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611788 9.788547 34 H 2.958759 3.085240 4.333425 4.716016 6.054141 35 H 4.906552 5.345608 6.812936 6.394500 7.102565 36 H 1.084779 2.124169 4.474047 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853245 2.725610 2.737188 2.160209 39 H 8.228350 6.870164 5.066407 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454520 3.723687 4.037669 2.672580 2.142901 42 H 2.760803 4.149636 6.477904 6.206921 7.349207 43 H 3.054659 4.068436 6.032758 6.077622 7.347049 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251451 13.649175 12.782023 11.406996 33 H 11.075720 12.195970 12.177652 11.026459 9.778881 34 H 6.963844 8.241703 8.708385 8.008055 6.685936 35 H 8.175092 9.033780 8.953225 7.990038 7.009683 36 H 6.265377 7.323529 7.298477 6.198990 4.910458 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735907 9.743111 8.636434 7.371668 43 H 8.471512 9.675044 9.898403 8.962366 7.650822 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099732 5.614555 6.077582 0.000000 35 H 10.073735 8.081560 6.992000 4.187408 0.000000 36 H 8.612408 6.909140 4.890151 3.967739 5.156855 37 H 6.630016 9.733928 9.761041 5.041219 7.628319 38 H 4.579614 11.774443 11.296495 6.840774 8.508339 39 H 2.672858 14.056274 13.178023 9.011566 9.923269 40 H 2.673562 13.262166 11.200366 8.629449 8.180723 41 H 4.594748 10.787899 8.889000 6.301283 6.373003 42 H 11.045035 5.197813 2.576430 4.786304 6.235071 43 H 11.252542 4.795469 3.548612 4.771524 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629248 2.244676 0.000000 39 H 8.327355 4.695985 2.451711 0.000000 40 H 6.507736 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788404 4.289005 4.949190 2.476574 42 H 2.498788 7.480620 8.879428 10.712786 8.882909 43 H 3.189326 6.905932 8.536014 10.559288 9.376673 41 42 43 41 H 0.000000 42 H 6.533368 0.000000 43 H 6.995662 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967557921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000017 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2912 1778. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 0.000000286 -0.000000514 2 9 0.000000439 0.000001885 -0.000000456 3 9 0.000001203 -0.000000250 0.000000687 4 8 -0.000000689 -0.000000188 0.000000114 5 1 -0.000000511 -0.000000140 -0.000000338 6 7 0.000000727 -0.000000494 0.000000393 7 7 -0.000000055 -0.000000300 0.000000168 8 7 0.000000340 -0.000000510 0.000000123 9 7 -0.000000171 -0.000000301 -0.000000079 10 7 -0.000000185 -0.000000648 -0.000000946 11 6 0.000000168 -0.000000201 0.000000018 12 6 0.000000817 -0.000000798 0.000000865 13 6 0.000000174 -0.000000930 0.000000354 14 6 0.000000228 0.000000048 -0.000000004 15 6 0.000000293 0.000000041 0.000000013 16 6 0.000000286 0.000000850 -0.000000152 17 6 0.000000931 0.000001646 -0.000000107 18 6 0.000001178 0.000000962 0.000000047 19 6 0.000001570 0.000000781 0.000000353 20 6 0.000001462 0.000000344 0.000000276 21 6 -0.000000033 -0.000000436 0.000000331 22 6 -0.000000266 -0.000000080 -0.000000115 23 6 -0.000001226 0.000000178 -0.000000389 24 6 -0.000000721 0.000000013 -0.000000297 25 6 -0.000000686 -0.000000069 -0.000000211 26 6 -0.000001099 0.000000107 -0.000000402 27 6 -0.000001022 -0.000000027 -0.000000540 28 6 -0.000000533 -0.000000201 -0.000000192 29 6 -0.000000044 -0.000000335 -0.000000012 30 6 -0.000000146 -0.000000235 0.000000031 31 6 -0.000000727 0.000000322 0.000000911 32 1 -0.000000012 0.000000044 -0.000000046 33 1 0.000001193 -0.000000949 0.000000653 34 1 -0.000000176 0.000000956 -0.000000358 35 1 0.000001601 0.000001677 0.000000083 36 1 0.000000398 -0.000000580 0.000000266 37 1 -0.000001655 0.000000259 -0.000000697 38 1 -0.000001535 0.000000184 -0.000000637 39 1 -0.000001430 0.000000123 -0.000000537 40 1 0.000000337 -0.000000414 0.000000275 41 1 0.000000217 -0.000000352 0.000000211 42 1 0.000000603 -0.000001059 0.000000536 43 1 -0.000000177 -0.000001209 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000664 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 0.000000087 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 127 DE= 5.46D-11 DEPred=-7.58D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00239 0.00302 0.00330 0.00556 0.00917 Eigenvalues --- 0.01136 0.01539 0.01552 0.01606 0.01827 Eigenvalues --- 0.01882 0.01972 0.02024 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02221 Eigenvalues --- 0.02234 0.02240 0.02287 0.02363 0.02450 Eigenvalues --- 0.02482 0.02538 0.02599 0.02627 0.02889 Eigenvalues --- 0.03572 0.03798 0.04496 0.05300 0.05693 Eigenvalues --- 0.05854 0.05980 0.06604 0.06657 0.07505 Eigenvalues --- 0.08330 0.08524 0.09258 0.10648 0.12549 Eigenvalues --- 0.13209 0.14385 0.15785 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16023 0.16043 0.16091 Eigenvalues --- 0.16863 0.17684 0.19677 0.20578 0.21168 Eigenvalues --- 0.22056 0.22487 0.22890 0.22991 0.24007 Eigenvalues --- 0.24134 0.24322 0.24471 0.24834 0.25019 Eigenvalues --- 0.25694 0.25921 0.26415 0.26975 0.28839 Eigenvalues --- 0.29890 0.30008 0.30764 0.31948 0.32597 Eigenvalues --- 0.33329 0.34315 0.34468 0.34918 0.35015 Eigenvalues --- 0.35245 0.35365 0.35388 0.35465 0.35474 Eigenvalues --- 0.35488 0.35659 0.35798 0.35872 0.36000 Eigenvalues --- 0.36162 0.36410 0.36882 0.41108 0.42709 Eigenvalues --- 0.42844 0.44169 0.45484 0.46195 0.46582 Eigenvalues --- 0.46877 0.47633 0.48445 0.49607 0.49669 Eigenvalues --- 0.51674 0.52072 0.52314 0.53080 0.53387 Eigenvalues --- 0.54998 0.56420 0.57013 0.59334 0.60725 Eigenvalues --- 0.65006 0.67785 1.37714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.21625621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38578486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 -0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 -0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10307 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 0.00000 0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 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2.10110 A63 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 0.00000 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0.00000 -0.00001 -0.00001 2.45216 D42 -0.07119 -0.00000 0.00000 -0.00001 -0.00001 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66944 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00001 0.00001 0.21265 D47 -2.86459 -0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 -0.00001 -0.00001 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00001 -0.00001 -2.49651 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50364 D57 1.21946 -0.00000 0.00000 -0.00001 -0.00001 1.21945 D58 -2.06358 -0.00000 0.00000 -0.00001 -0.00001 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92504 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00001 0.00001 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10408 0.00000 0.00000 -0.00001 -0.00001 -0.10410 D76 3.01147 -0.00000 0.00000 -0.00001 -0.00001 3.01145 D77 1.23212 0.00000 0.00000 -0.00001 -0.00001 1.23210 D78 -1.93552 0.00000 0.00000 -0.00001 -0.00001 -1.93553 D79 -2.69909 0.00000 0.00000 -0.00001 -0.00001 -2.69910 D80 0.41646 0.00000 0.00000 -0.00001 -0.00001 0.41645 D81 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D83 3.14150 0.00000 0.00000 0.00001 0.00001 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12848 0.00000 0.00000 0.00006 0.00006 -3.12842 D86 0.01315 0.00000 0.00000 0.00006 0.00006 0.01321 D87 0.01328 0.00000 0.00000 0.00006 0.00006 0.01334 D88 -3.12828 0.00000 0.00000 0.00006 0.00006 -3.12822 D89 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00155 0.00000 0.00000 0.00001 0.00001 0.00155 D91 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00001 -0.00001 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.588861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709319 5.285940 7.306047 2 9 0 -1.132011 7.888777 3.767497 3 9 0 3.824134 9.716027 3.925554 4 8 0 3.137194 5.681918 4.877144 5 1 0 3.382461 5.430043 3.960828 6 7 0 5.340645 7.387222 0.975001 7 7 0 4.515200 5.989804 2.530330 8 7 0 5.004573 7.109602 3.115731 9 7 0 2.011230 7.549456 8.469801 10 7 0 -0.426740 9.364334 15.448267 11 6 0 4.736974 6.207079 1.248175 12 6 0 5.486763 7.928393 2.170748 13 6 0 4.929781 7.268093 4.558645 14 6 0 3.523754 6.994314 5.055544 15 6 0 2.376771 8.047391 4.913040 16 6 0 1.038659 7.524829 4.553905 17 6 0 0.082891 8.355071 4.103140 18 6 0 0.275942 9.786764 4.206020 19 6 0 1.551933 10.216178 4.186377 20 6 0 2.586369 9.399776 4.374145 21 6 0 3.027481 7.622826 6.287176 22 6 0 2.277756 6.933948 7.357449 23 6 0 1.070679 5.488967 8.885065 24 6 0 1.324043 6.746131 9.352991 25 6 0 0.940340 7.292939 10.667593 26 6 0 0.255359 6.518256 11.610260 27 6 0 -0.098422 7.045789 12.839144 28 6 0 0.231081 8.369213 13.147879 29 6 0 0.915435 9.152992 12.215241 30 6 0 1.264202 8.615035 10.988333 31 6 0 -0.133010 8.920115 14.420712 32 1 0 4.453377 5.489549 0.491666 33 1 0 5.923055 8.890417 2.394973 34 1 0 0.834124 6.469444 4.670646 35 1 0 -0.580748 10.405316 4.467091 36 1 0 3.631560 8.428658 6.690250 37 1 0 0.555316 4.676036 9.373821 38 1 0 -0.006945 5.490355 11.388596 39 1 0 -0.628863 6.437770 13.562649 40 1 0 1.170580 10.178777 12.454916 41 1 0 1.794139 9.215705 10.260131 42 1 0 5.267066 8.269155 4.807794 43 1 0 5.591555 6.537594 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960356 5.284619 0.000000 4 O 2.845206 4.932307 4.201361 0.000000 5 H 3.743081 5.144239 4.308825 0.981443 0.000000 6 N 7.595002 7.067168 4.053258 4.794786 4.071878 7 N 5.583536 6.085037 4.038435 2.738837 1.908601 8 N 5.634110 6.220094 2.973667 2.937339 2.483215 9 N 2.563001 5.666283 5.350778 4.202699 5.167496 10 N 9.353705 11.794705 12.286844 11.747786 12.725954 11 C 6.834692 6.604549 4.507144 4.000563 3.130013 12 C 6.900938 6.808769 3.006545 4.229858 3.724812 13 C 4.674240 6.144631 2.759645 2.414696 2.475886 14 C 3.357898 4.912767 2.962233 1.379724 1.914500 15 C 3.714511 3.694452 2.419572 2.484954 2.961187 16 C 3.610636 2.337243 3.599311 2.811521 3.198949 17 C 4.724770 1.343901 3.985052 4.132021 4.411712 18 C 5.649970 2.403536 3.559963 5.048458 5.356453 19 C 5.836469 3.577123 2.341170 4.852806 5.129209 20 C 5.127272 4.059247 1.353998 3.791950 4.069812 21 C 2.869963 4.870409 3.254751 2.401531 3.216551 22 C 1.744046 5.042416 4.680720 2.908286 3.875453 23 C 1.715337 6.066336 7.074341 4.513441 5.440213 24 C 2.543732 6.207703 6.672916 4.945025 5.919847 25 C 3.989908 7.229176 7.722870 6.399286 7.376655 26 C 4.707319 8.081587 9.056302 7.371519 8.335273 27 C 6.081132 9.169172 10.097956 8.701885 9.672212 28 C 6.768955 9.491069 9.988754 9.169084 10.147502 29 C 6.299565 8.783772 8.803206 8.416189 9.385195 30 C 4.983998 7.642628 7.592646 7.032632 8.001063 31 C 8.198772 10.749542 11.244590 10.595275 11.573604 32 H 7.348952 6.905354 5.481847 4.582767 3.631182 33 H 7.407191 7.256794 2.725762 4.921042 4.569541 34 H 3.018607 2.587638 4.476117 2.442738 2.842220 35 H 6.285865 2.669511 4.491255 6.025091 6.380961 36 H 3.735090 5.614763 3.055805 3.328112 4.062448 37 H 2.445280 6.678297 8.109888 5.281856 6.153192 38 H 4.433346 8.068417 9.393107 7.233348 8.164769 39 H 6.777823 9.914817 11.110794 9.496974 10.454721 40 H 7.123268 9.274550 8.944579 9.028397 9.979600 41 H 4.916997 7.244128 6.670687 6.577841 7.518990 42 H 5.272419 6.494235 2.225721 3.351859 3.511359 43 H 4.670724 6.973354 3.800989 2.603775 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631719 6.149768 0.000000 10 N 15.705003 14.236689 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436153 12 C 1.320616 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315454 14 C 4.484005 2.892872 2.443152 3.775323 11.368029 15 C 4.972778 3.805766 3.318902 3.610001 10.981121 16 C 5.597729 4.305519 4.239013 4.034940 11.145326 17 C 6.194026 5.264370 5.171956 4.840996 11.401327 18 C 6.469041 5.932634 5.542191 5.118262 11.272104 19 C 5.715790 5.420856 4.766321 5.066566 11.466079 20 C 4.815661 4.329890 3.560367 4.530880 11.476771 21 C 5.798744 4.358206 3.772315 2.408734 9.944349 22 C 7.093827 5.403576 5.045647 1.298928 8.870311 23 C 9.187224 7.245566 7.168487 2.302758 7.767648 24 C 9.313152 7.569955 7.251333 1.377527 6.860949 25 C 10.645089 8.982919 8.578009 2.458231 5.386504 26 C 11.820489 10.043438 9.749962 3.742852 4.826564 27 C 13.055953 11.343380 10.981321 4.878060 3.505847 28 C 13.238236 11.693913 11.181093 5.072016 2.591290 29 C 12.208333 10.805626 10.183201 4.219054 3.506930 30 C 10.880796 9.433909 8.845031 2.834875 4.828224 31 C 14.597869 13.098617 12.548917 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594064 16.202759 33 H 2.148282 3.227062 2.129413 7.348748 14.523533 34 H 5.899901 4.285013 4.496689 4.121357 11.230640 35 H 7.507761 7.015446 6.624479 5.558415 11.031482 36 H 6.055545 4.902424 4.049970 2.562278 9.697843 37 H 10.039426 8.014989 8.054926 3.345666 7.735856 38 H 11.859080 9.958320 9.807017 4.102718 5.627155 39 H 13.963716 12.180892 11.888022 5.843205 3.487289 40 H 12.528793 11.279689 10.551764 4.847800 3.489255 41 H 10.106171 8.806840 8.110796 2.455361 5.645454 42 H 3.933639 3.308713 2.067981 4.952649 12.117694 43 H 4.151312 2.776758 2.082977 5.066567 12.358655 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072800 3.612196 1.516171 0.000000 15 C 4.731654 4.148057 2.692724 1.563602 0.000000 16 C 5.132431 5.062403 3.899585 2.590132 1.480741 17 C 5.867298 5.754826 4.988121 3.820769 2.452039 18 C 6.439239 5.894788 5.303421 4.366664 2.817584 19 C 5.903422 4.977912 4.498850 3.876073 2.431467 20 C 4.958841 3.928386 3.173279 2.670065 1.470810 21 C 5.506200 4.804833 2.594687 1.469092 1.578584 22 C 6.625656 6.179685 3.870167 2.618190 2.687879 23 C 8.501735 8.398491 6.064311 4.790499 4.901877 24 C 8.810603 8.385141 6.021590 4.834084 4.744963 25 C 10.213666 9.657647 7.296267 6.185330 5.978914 26 C 11.294004 10.883955 8.493395 7.339846 7.189673 27 C 12.587099 12.074269 9.690145 8.585292 8.363786 28 C 12.906620 12.178420 9.852166 8.844090 8.515874 29 C 11.981615 11.103537 8.848236 7.919879 7.528611 30 C 10.617395 9.800577 7.522739 6.552122 6.202355 31 C 14.303603 13.513955 11.208095 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894639 5.513927 33 H 3.149958 1.079869 2.880973 4.053454 4.430292 34 H 5.197537 5.479514 4.174301 2.767263 2.220008 35 H 7.500986 6.944281 6.341647 5.369186 3.808622 36 H 5.981098 4.911002 2.752459 2.177436 2.208695 37 H 9.265878 9.315646 7.002901 5.730057 5.880672 38 H 11.218138 11.004253 8.612772 7.405085 7.358897 39 H 13.434720 13.015309 10.614144 9.482869 9.297336 40 H 12.413082 11.377952 9.217091 8.392195 7.929539 41 H 9.946229 8.985030 6.792083 5.917252 5.504162 42 H 4.147776 2.668033 1.085340 2.173876 2.900699 43 H 3.891906 3.181909 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764397 2.372496 1.346454 0.000000 20 C 2.437857 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738557 4.072445 3.649120 2.647984 22 C 3.121595 4.174632 4.698651 4.621206 3.882737 23 C 4.785886 5.661898 6.402822 6.682500 6.159557 24 C 4.870219 5.629394 6.069207 6.227926 5.781367 25 C 6.118874 6.704879 6.957911 7.136214 6.837812 26 C 7.170697 7.730491 8.093599 8.394628 8.130076 27 C 8.376611 8.835433 9.065535 9.361914 9.187251 28 C 8.673036 9.045964 9.053635 9.244699 9.142639 29 C 7.833400 8.193655 8.059667 8.123925 8.020954 30 C 6.530029 6.990634 6.953372 6.993787 6.790540 31 C 10.033619 10.335289 10.259545 10.452772 10.419146 32 H 5.683700 6.352567 7.050776 6.664104 5.818009 33 H 5.512091 6.108351 5.997768 4.906473 3.912805 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713416 2.720264 37 H 5.619682 6.445042 7.273497 7.654803 7.171866 38 H 7.207314 7.828956 8.374280 8.754169 8.438684 39 H 9.226039 9.678066 9.979025 10.341505 10.175451 40 H 8.335875 8.617490 8.306524 8.277413 8.240762 41 H 5.999235 6.448070 6.267639 6.160366 5.941914 42 H 4.300919 5.232551 5.251341 4.240196 2.941512 43 H 4.683034 5.874431 6.284339 5.528415 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102455 4.727504 3.025040 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212707 4.269676 2.795215 29 C 6.476426 5.511644 4.953710 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338137 7.345650 9.049408 9.481287 10.915271 33 H 5.014019 6.460816 8.788442 8.611788 9.788546 34 H 2.958762 3.085246 4.333431 4.716029 6.054156 35 H 4.906555 5.345616 6.812943 6.394520 7.102593 36 H 1.084779 2.124170 4.474049 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307112 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870163 5.066405 4.650823 3.402214 40 H 6.929790 6.143202 5.894755 4.629099 3.402293 41 H 4.454522 3.723689 4.037669 2.672581 2.142902 42 H 2.760807 4.149637 6.477905 6.206919 7.349204 43 H 3.054664 4.068438 6.032759 6.077620 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649174 12.782020 11.406994 33 H 11.075715 12.195965 12.177652 11.026462 9.778885 34 H 6.963878 8.241734 8.708401 8.008055 6.685932 35 H 8.175156 9.033844 8.953260 7.990038 7.009675 36 H 6.265371 7.323524 7.298477 6.198994 4.910462 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386285 3.865441 3.390986 2.144413 1.082550 42 H 8.628812 9.735896 9.743108 8.636442 7.371676 43 H 8.471491 9.675026 9.898400 8.962379 7.650837 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099748 5.614540 6.077583 0.000000 35 H 10.073771 8.081534 6.991999 4.187408 0.000000 36 H 8.612408 6.909138 4.890151 3.967741 5.156855 37 H 6.630015 9.733928 9.761043 5.041220 7.628322 38 H 4.579615 11.774445 11.296486 6.840823 8.508427 39 H 2.672859 14.056275 13.178016 9.011607 9.923352 40 H 2.673562 13.262163 11.200373 8.629439 8.180698 41 H 4.594748 10.787895 8.889009 6.301263 6.372957 42 H 11.045033 5.197813 2.576430 4.786308 6.235077 43 H 11.252540 4.795471 3.548612 4.771522 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629239 2.244676 0.000000 39 H 8.327347 4.695984 2.451711 0.000000 40 H 6.507743 6.336549 4.950243 4.296534 0.000000 41 H 4.091407 4.788405 4.289006 4.949190 2.476573 42 H 2.498792 7.480621 8.879408 10.712770 8.882923 43 H 3.189335 6.905934 8.535979 10.559260 9.376696 41 42 43 41 H 0.000000 42 H 6.533388 0.000000 43 H 6.995695 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194846 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967634502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000042 0.000032 -0.000022 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1937. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1679 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001120 -0.000000070 -0.000000391 2 9 0.000000759 0.000002057 -0.000000356 3 9 0.000001531 -0.000000196 0.000000431 4 8 -0.000000396 0.000000067 -0.000000434 5 1 -0.000000557 0.000000006 -0.000000021 6 7 0.000000791 -0.000000329 0.000000374 7 7 -0.000000095 -0.000000371 -0.000000071 8 7 0.000000300 -0.000000757 0.000000577 9 7 -0.000000301 -0.000000070 0.000000037 10 7 -0.000000550 -0.000000017 0.000000364 11 6 0.000000194 -0.000000230 0.000000394 12 6 0.000000802 -0.000000696 0.000000082 13 6 0.000000192 -0.000000749 0.000000306 14 6 -0.000000413 -0.000000888 0.000000197 15 6 0.000000806 0.000000548 0.000000176 16 6 0.000000252 0.000000943 -0.000000168 17 6 0.000000489 0.000000984 -0.000000247 18 6 0.000001578 0.000001593 0.000000112 19 6 0.000001508 0.000000783 0.000000302 20 6 0.000000757 -0.000000036 0.000000488 21 6 0.000000264 -0.000000091 -0.000000136 22 6 -0.000000389 -0.000000200 0.000000013 23 6 -0.000001092 0.000000189 -0.000000684 24 6 -0.000000735 -0.000000029 -0.000000169 25 6 -0.000000636 -0.000000036 -0.000000223 26 6 -0.000001094 0.000000091 -0.000000558 27 6 -0.000001128 0.000000110 -0.000000239 28 6 -0.000000556 -0.000000155 -0.000000113 29 6 -0.000000052 -0.000000226 0.000000144 30 6 -0.000000134 -0.000000386 0.000000008 31 6 -0.000000327 -0.000000487 -0.000000615 32 1 -0.000000028 0.000000020 0.000000010 33 1 0.000001237 -0.000000880 0.000000851 34 1 -0.000000176 0.000000906 -0.000000388 35 1 0.000001552 0.000001520 0.000000063 36 1 0.000000384 -0.000000614 0.000000465 37 1 -0.000001621 0.000000366 -0.000000693 38 1 -0.000001576 0.000000261 -0.000000649 39 1 -0.000001446 0.000000193 -0.000000599 40 1 0.000000362 -0.000000490 0.000000289 41 1 0.000000268 -0.000000392 0.000000186 42 1 0.000000571 -0.000001006 0.000000559 43 1 -0.000000176 -0.000001233 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000663 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 0.000000070 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -2.59D-11 DEPred=-2.59D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00239 0.00302 0.00330 0.00556 0.00917 Eigenvalues --- 0.01136 0.01539 0.01552 0.01606 0.01827 Eigenvalues --- 0.01882 0.01972 0.02024 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02221 Eigenvalues --- 0.02234 0.02240 0.02287 0.02363 0.02450 Eigenvalues --- 0.02482 0.02538 0.02599 0.02627 0.02889 Eigenvalues --- 0.03572 0.03798 0.04496 0.05300 0.05693 Eigenvalues --- 0.05854 0.05980 0.06604 0.06657 0.07505 Eigenvalues --- 0.08330 0.08524 0.09258 0.10648 0.12549 Eigenvalues --- 0.13209 0.14385 0.15785 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16023 0.16043 0.16091 Eigenvalues --- 0.16863 0.17684 0.19677 0.20578 0.21168 Eigenvalues --- 0.22056 0.22487 0.22890 0.22991 0.24007 Eigenvalues --- 0.24134 0.24322 0.24471 0.24834 0.25019 Eigenvalues --- 0.25694 0.25921 0.26415 0.26975 0.28839 Eigenvalues --- 0.29890 0.30008 0.30764 0.31948 0.32597 Eigenvalues --- 0.33329 0.34315 0.34468 0.34918 0.35015 Eigenvalues --- 0.35245 0.35365 0.35388 0.35465 0.35474 Eigenvalues --- 0.35488 0.35659 0.35798 0.35872 0.36000 Eigenvalues --- 0.36162 0.36410 0.36882 0.41108 0.42709 Eigenvalues --- 0.42844 0.44169 0.45484 0.46195 0.46582 Eigenvalues --- 0.46877 0.47633 0.48445 0.49607 0.49669 Eigenvalues --- 0.51674 0.52072 0.52314 0.53080 0.53387 Eigenvalues --- 0.54998 0.56420 0.57013 0.59334 0.60725 Eigenvalues --- 0.65006 0.67785 1.37714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.03433361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38578524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 -0.00000 0.00000 -0.00000 -0.00000 2.10688 A26 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 -0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 0.00000 0.00000 -0.00000 -0.00000 2.08141 A30 2.10307 0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 -0.00000 0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07285 -0.00000 0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 0.00000 0.00000 -0.00000 -0.00000 2.02700 A38 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 0.00000 0.00000 0.00000 0.00000 2.17506 A40 2.13981 -0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 -0.00000 0.00000 0.00000 0.00000 2.05604 A42 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13852 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0.00001 -2.56471 D41 2.45216 0.00000 0.00000 0.00001 0.00001 2.45217 D42 -0.07120 0.00000 0.00000 0.00001 0.00001 -0.07119 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66944 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00001 0.00001 0.05474 D54 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49651 0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50364 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 0.00000 0.00000 0.00001 0.00001 -2.06358 D59 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0.00001 0.00001 1.23212 D78 -1.93553 0.00000 0.00000 0.00001 0.00001 -1.93552 D79 -2.69910 -0.00000 0.00000 0.00001 0.00001 -2.69909 D80 0.41645 -0.00000 0.00000 0.00001 0.00001 0.41646 D81 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12842 -0.00000 0.00000 -0.00003 -0.00003 -3.12845 D86 0.01321 -0.00000 0.00000 -0.00003 -0.00003 0.01318 D87 0.01334 -0.00000 0.00000 -0.00004 -0.00004 0.01330 D88 -3.12822 -0.00000 0.00000 -0.00004 -0.00004 -3.12825 D89 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D92 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.335474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709344 5.285931 7.306054 2 9 0 -1.132019 7.888775 3.767528 3 9 0 3.824123 9.716027 3.925537 4 8 0 3.137198 5.681919 4.877137 5 1 0 3.382471 5.430044 3.960823 6 7 0 5.340638 7.387220 0.974994 7 7 0 4.515213 5.989799 2.530329 8 7 0 5.004574 7.109605 3.115725 9 7 0 2.011232 7.549455 8.469799 10 7 0 -0.426754 9.364340 15.448257 11 6 0 4.736982 6.207072 1.248173 12 6 0 5.486751 7.928398 2.170738 13 6 0 4.929781 7.268099 4.558639 14 6 0 3.523756 6.994314 5.055540 15 6 0 2.376772 8.047392 4.913044 16 6 0 1.038658 7.524828 4.553918 17 6 0 0.082884 8.355069 4.103161 18 6 0 0.275935 9.786763 4.206042 19 6 0 1.551925 10.216178 4.186388 20 6 0 2.586363 9.399776 4.374145 21 6 0 3.027488 7.622825 6.287175 22 6 0 2.277766 6.933945 7.357450 23 6 0 1.070699 5.488960 8.885070 24 6 0 1.324050 6.746128 9.352990 25 6 0 0.940341 7.292938 10.667590 26 6 0 0.255330 6.518266 11.610244 27 6 0 -0.098455 7.045801 12.839127 28 6 0 0.231074 8.369216 13.147872 29 6 0 0.915456 9.152985 12.215246 30 6 0 1.264227 8.615026 10.988340 31 6 0 -0.133021 8.920119 14.420703 32 1 0 4.453391 5.489535 0.491668 33 1 0 5.923033 8.890427 2.394960 34 1 0 0.834125 6.469442 4.670658 35 1 0 -0.580755 10.405313 4.467121 36 1 0 3.631569 8.428655 6.690250 37 1 0 0.555345 4.676026 9.373829 38 1 0 -0.006996 5.490373 11.388571 39 1 0 -0.628919 6.437791 13.562622 40 1 0 1.170621 10.178764 12.454929 41 1 0 1.794186 9.215687 10.260147 42 1 0 5.267059 8.269165 4.807785 43 1 0 5.591560 6.537607 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231568 0.000000 3 F 5.960364 5.284615 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743085 5.144253 4.308822 0.981443 0.000000 6 N 7.595000 7.067184 4.053253 4.794780 4.071871 7 N 5.583536 6.085064 4.038438 2.738836 1.908597 8 N 5.634109 6.220106 2.973667 2.937337 2.483210 9 N 2.563002 5.666261 5.350787 4.202702 5.167500 10 N 9.353706 11.794665 12.286852 11.747790 12.725958 11 C 6.834692 6.604577 4.507144 4.000559 3.130007 12 C 6.900935 6.808776 3.006538 4.229854 3.724806 13 C 4.674237 6.144633 2.759646 2.414697 2.475884 14 C 3.357897 4.912767 2.962237 1.379723 1.914499 15 C 3.714516 3.694453 2.419573 2.484955 2.961193 16 C 3.610642 2.337243 3.599310 2.811522 3.198959 17 C 4.724775 1.343901 3.985050 4.132022 4.411723 18 C 5.649976 2.403536 3.559961 5.048459 5.356463 19 C 5.836474 3.577123 2.341169 4.852806 5.129216 20 C 5.127278 4.059245 1.353999 3.791950 4.069815 21 C 2.869963 4.870406 3.254759 2.401533 3.216553 22 C 1.744046 5.042407 4.680729 2.908289 3.875456 23 C 1.715336 6.066326 7.074348 4.513444 5.440217 24 C 2.543733 6.207681 6.672924 4.945029 5.919851 25 C 3.989909 7.229146 7.722878 6.399290 7.376659 26 C 4.707320 8.081536 9.056306 7.371525 8.335279 27 C 6.081133 9.169120 10.097961 8.701891 9.672217 28 C 6.768956 9.491033 9.988762 9.169088 10.147507 29 C 6.299566 8.783754 8.803218 8.416192 9.385198 30 C 4.983998 7.642615 7.592658 7.032634 8.001066 31 C 8.198773 10.749503 11.244598 10.595279 11.573608 32 H 7.348952 6.905390 5.481849 4.582762 3.631177 33 H 7.407186 7.256791 2.725748 4.921037 4.569534 34 H 3.018612 2.587638 4.476114 2.442738 2.842231 35 H 6.285870 2.669511 4.491255 6.025092 6.380971 36 H 3.735088 5.614761 3.055821 3.328114 4.062449 37 H 2.445280 6.678291 8.109896 5.281859 6.153196 38 H 4.433347 8.068352 9.393109 7.233355 8.164776 39 H 6.777824 9.914753 11.110798 9.496980 10.454728 40 H 7.123269 9.274543 8.944593 9.028398 9.979602 41 H 4.916996 7.244134 6.670703 6.577842 7.518991 42 H 5.272416 6.494230 2.225721 3.351859 3.511357 43 H 4.670718 6.973358 3.800991 2.603779 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631722 6.149769 0.000000 10 N 15.705004 14.236693 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605615 13 C 3.609087 2.433096 1.453518 4.888175 12.315457 14 C 4.484004 2.892875 2.443153 3.775323 11.368030 15 C 4.972782 3.805778 3.318906 3.609995 10.981113 16 C 5.597738 4.305539 4.239021 4.034926 11.145307 17 C 6.194040 5.264394 5.171966 4.840977 11.401296 18 C 6.469056 5.932658 5.542201 5.118244 11.272072 19 C 5.715802 5.420875 4.766329 5.066555 11.466059 20 C 4.815666 4.329904 3.560372 4.530876 11.476763 21 C 5.798745 4.358209 3.772315 2.408735 9.944349 22 C 7.093827 5.403579 5.045648 1.298928 8.870311 23 C 9.187223 7.245567 7.168486 2.302758 7.767649 24 C 9.313152 7.569957 7.251334 1.377527 6.860949 25 C 10.645089 8.982922 8.578011 2.458231 5.386505 26 C 11.820490 10.043442 9.749967 3.742852 4.826564 27 C 13.055954 11.343385 10.981326 4.878061 3.505847 28 C 13.238237 11.693916 11.181095 5.072015 2.591290 29 C 12.208334 10.805628 10.183200 4.219053 3.506930 30 C 10.880796 9.433911 8.845030 2.834874 4.828224 31 C 14.597870 13.098620 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348745 14.523531 34 H 5.899907 4.285029 4.496695 4.121344 11.230623 35 H 7.507778 7.015469 6.624489 5.558394 11.031440 36 H 6.055547 4.902426 4.049971 2.562280 9.697844 37 H 10.039424 8.014989 8.054925 3.345665 7.735857 38 H 11.859081 9.958326 9.807024 4.102718 5.627155 39 H 13.963717 12.180898 11.888029 5.843205 3.487288 40 H 12.528794 11.279690 10.551761 4.847799 3.489255 41 H 10.106170 8.806840 8.110791 2.455359 5.645455 42 H 3.933640 3.308713 2.067981 4.952649 12.117696 43 H 4.151313 2.776756 2.082976 5.066568 12.358658 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612195 1.516172 0.000000 15 C 4.731664 4.148056 2.692722 1.563602 0.000000 16 C 5.132449 5.062406 3.899586 2.590132 1.480741 17 C 5.867322 5.754832 4.988123 3.820769 2.452039 18 C 6.439263 5.894794 5.303421 4.366665 2.817584 19 C 5.903441 4.977915 4.498850 3.876074 2.431467 20 C 4.958853 3.928386 3.173278 2.670067 1.470810 21 C 5.506203 4.804832 2.594684 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618190 2.687878 23 C 8.501735 8.398489 6.064309 4.790498 4.901876 24 C 8.810604 8.385141 6.021590 4.834085 4.744959 25 C 10.213668 9.657648 7.296268 6.185330 5.978908 26 C 11.294006 10.883957 8.493402 7.339848 7.189662 27 C 12.587101 12.074272 9.690152 8.585294 8.363775 28 C 12.906622 12.178421 9.852168 8.844090 8.515867 29 C 11.981617 11.103536 8.848233 7.919878 7.528608 30 C 10.617397 9.800576 7.522736 6.552121 6.202354 31 C 14.303605 13.513956 11.208097 10.236553 9.871996 32 H 1.080547 3.136106 4.464358 4.894641 5.513940 33 H 3.149958 1.079869 2.880973 4.053451 4.430284 34 H 5.197550 5.479515 4.174302 2.767261 2.220008 35 H 7.501011 6.944287 6.341647 5.369186 3.808622 36 H 5.981101 4.911003 2.752455 2.177438 2.208696 37 H 9.265877 9.315644 7.002899 5.730056 5.880673 38 H 11.218140 11.004257 8.612784 7.405088 7.358883 39 H 13.434723 13.015313 10.614154 9.482872 9.297322 40 H 12.413084 11.377949 9.217085 8.392194 7.929539 41 H 9.946230 8.985026 6.792073 5.917250 5.504165 42 H 4.147776 2.668034 1.085340 2.173876 2.900693 43 H 3.891905 3.181911 1.092883 2.117785 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726215 2.348637 1.331099 0.000000 21 C 2.639930 3.738554 4.072443 3.649120 2.647986 22 C 3.121590 4.174624 4.698645 4.621204 3.882739 23 C 4.785881 5.661891 6.402816 6.682498 6.159558 24 C 4.870207 5.629377 6.069191 6.227917 5.781365 25 C 6.118858 6.704855 6.957888 7.136200 6.837807 26 C 7.170670 7.730451 8.093559 8.394603 8.130064 27 C 8.376585 8.835392 9.065495 9.361887 9.187239 28 C 8.673017 9.045935 9.053606 9.244680 9.142632 29 C 7.833391 8.193642 8.059653 8.123918 8.020954 30 C 6.530023 6.990625 6.953363 6.993784 6.790541 31 C 10.033600 10.335259 10.259514 10.452752 10.419139 32 H 5.683722 6.352598 7.050807 6.664129 5.818024 33 H 5.512085 6.108347 5.997763 4.906466 3.912797 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392221 4.390447 3.713419 2.720271 37 H 5.619681 6.445038 7.273495 7.654803 7.171868 38 H 7.207280 7.828905 8.374231 8.754137 8.438668 39 H 9.226007 9.678017 9.978976 10.341473 10.175436 40 H 8.335873 8.617486 8.306520 8.277413 8.240766 41 H 5.999240 6.448077 6.267647 6.160375 5.941923 42 H 4.300914 5.232546 5.251335 4.240190 2.941506 43 H 4.683036 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419865 28 C 7.446220 6.306975 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623069 5.703596 4.229147 32 H 6.338141 7.345653 9.049408 9.481288 10.915272 33 H 5.014014 6.460812 8.788438 8.611785 9.788545 34 H 2.958759 3.085240 4.333426 4.716017 6.054141 35 H 4.906552 5.345608 6.812935 6.394500 7.102564 36 H 1.084779 2.124169 4.474047 3.904578 4.934754 37 H 4.931789 3.482918 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725610 2.737187 2.160209 39 H 8.228350 6.870164 5.066407 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760802 4.149635 6.477903 6.206920 7.349206 43 H 3.054659 4.068435 6.032756 6.077621 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782023 11.406997 33 H 11.075715 12.195966 12.177650 11.026458 9.778880 34 H 6.963853 8.241710 8.708385 8.008047 6.685927 35 H 8.175107 9.033792 8.953222 7.990019 7.009663 36 H 6.265375 7.323527 7.298478 6.198992 4.910460 37 H 2.912972 4.248714 5.290388 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628820 9.735903 9.743110 8.636438 7.371672 43 H 8.471504 9.675038 9.898403 8.962372 7.650829 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099731 5.614558 6.077578 0.000000 35 H 10.073731 8.081567 6.991994 4.187408 0.000000 36 H 8.612409 6.909141 4.890149 3.967739 5.156854 37 H 6.630016 9.733928 9.761038 5.041218 7.628317 38 H 4.579614 11.774445 11.296489 6.840791 8.508366 39 H 2.672858 14.056276 13.178018 9.011577 9.923290 40 H 2.673562 13.262167 11.200367 8.629436 8.180692 41 H 4.594749 10.787899 8.889001 6.301267 6.372966 42 H 11.045035 5.197813 2.576430 4.786304 6.235070 43 H 11.252542 4.795468 3.548614 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629244 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507740 6.336550 4.950243 4.296534 0.000000 41 H 4.091401 4.788404 4.289005 4.949190 2.476574 42 H 2.498788 7.480619 8.879420 10.712780 8.882916 43 H 3.189325 6.905931 8.536000 10.559277 9.376683 41 42 43 41 H 0.000000 42 H 6.533376 0.000000 43 H 6.995676 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194846 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967356525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000024 -0.000018 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2508 776. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001034 0.000000391 -0.000000460 2 9 0.000000364 0.000001864 -0.000000498 3 9 0.000001245 -0.000000283 0.000000717 4 8 -0.000000684 -0.000000223 0.000000066 5 1 -0.000000511 -0.000000108 -0.000000327 6 7 0.000000736 -0.000000550 0.000000517 7 7 -0.000000167 -0.000000288 0.000000228 8 7 0.000000379 -0.000000473 0.000000097 9 7 -0.000000105 -0.000000294 -0.000000175 10 7 -0.000000372 -0.000000294 -0.000000172 11 6 0.000000182 -0.000000205 -0.000000155 12 6 0.000000860 -0.000000728 0.000000876 13 6 0.000000190 -0.000000924 0.000000354 14 6 0.000000359 0.000000223 0.000000037 15 6 0.000000125 -0.000000055 0.000000022 16 6 0.000000387 0.000000827 -0.000000153 17 6 0.000001049 0.000001689 -0.000000071 18 6 0.000001107 0.000000962 0.000000070 19 6 0.000001591 0.000000690 0.000000357 20 6 0.000001475 0.000000347 0.000000273 21 6 -0.000000071 -0.000000450 0.000000360 22 6 -0.000000309 -0.000000024 -0.000000205 23 6 -0.000001349 0.000000076 -0.000000345 24 6 -0.000000690 -0.000000041 -0.000000296 25 6 -0.000000674 -0.000000096 -0.000000209 26 6 -0.000001197 0.000000040 -0.000000245 27 6 -0.000000957 0.000000120 -0.000000485 28 6 -0.000000527 -0.000000100 -0.000000097 29 6 -0.000000178 -0.000000459 0.000000120 30 6 -0.000000128 -0.000000047 0.000000114 31 6 -0.000000455 -0.000000206 -0.000000219 32 1 -0.000000031 0.000000030 -0.000000035 33 1 0.000001192 -0.000001007 0.000000644 34 1 -0.000000175 0.000001028 -0.000000346 35 1 0.000001609 0.000001676 0.000000049 36 1 0.000000409 -0.000000639 0.000000222 37 1 -0.000001658 0.000000260 -0.000000686 38 1 -0.000001503 0.000000194 -0.000000634 39 1 -0.000001383 0.000000112 -0.000000579 40 1 0.000000325 -0.000000441 0.000000224 41 1 0.000000186 -0.000000352 0.000000202 42 1 0.000000615 -0.000001063 0.000000534 43 1 -0.000000228 -0.000001180 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001864 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000090 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 4.18D-11 DEPred=-1.34D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00239 0.00302 0.00330 0.00556 0.00917 Eigenvalues --- 0.01136 0.01539 0.01552 0.01606 0.01827 Eigenvalues --- 0.01882 0.01972 0.02024 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02221 Eigenvalues --- 0.02234 0.02240 0.02287 0.02363 0.02450 Eigenvalues --- 0.02482 0.02538 0.02599 0.02627 0.02889 Eigenvalues --- 0.03572 0.03798 0.04496 0.05300 0.05693 Eigenvalues --- 0.05854 0.05980 0.06604 0.06657 0.07505 Eigenvalues --- 0.08330 0.08524 0.09258 0.10648 0.12549 Eigenvalues --- 0.13209 0.14385 0.15785 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16023 0.16043 0.16091 Eigenvalues --- 0.16863 0.17684 0.19677 0.20578 0.21168 Eigenvalues --- 0.22056 0.22487 0.22890 0.22991 0.24007 Eigenvalues --- 0.24134 0.24322 0.24471 0.24834 0.25019 Eigenvalues --- 0.25694 0.25921 0.26415 0.26975 0.28839 Eigenvalues --- 0.29890 0.30008 0.30764 0.31948 0.32597 Eigenvalues --- 0.33329 0.34315 0.34468 0.34918 0.35015 Eigenvalues --- 0.35245 0.35365 0.35388 0.35465 0.35474 Eigenvalues --- 0.35488 0.35659 0.35798 0.35872 0.36000 Eigenvalues --- 0.36162 0.36410 0.36882 0.41108 0.42709 Eigenvalues --- 0.42844 0.44169 0.45484 0.46195 0.46582 Eigenvalues --- 0.46877 0.47633 0.48445 0.49607 0.49669 Eigenvalues --- 0.51674 0.52072 0.52314 0.53080 0.53387 Eigenvalues --- 0.54998 0.56420 0.57013 0.59334 0.60725 Eigenvalues --- 0.65006 0.67785 1.37714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.86796494D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28223 0.71777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 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0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R47 2.04572 -0.00000 -0.00000 0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 -0.00000 1.87006 A3 1.79663 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0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000016 0.000004 NO Predicted change in Energy=-3.854640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709327 5.285936 7.306049 2 9 0 -1.132013 7.888781 3.767508 3 9 0 3.824132 9.716026 3.925547 4 8 0 3.137193 5.681919 4.877140 5 1 0 3.382463 5.430044 3.960825 6 7 0 5.340643 7.387220 0.974999 7 7 0 4.515205 5.989801 2.530330 8 7 0 5.004573 7.109602 3.115729 9 7 0 2.011230 7.549455 8.469800 10 7 0 -0.426745 9.364336 15.448263 11 6 0 4.736977 6.207076 1.248174 12 6 0 5.486759 7.928393 2.170744 13 6 0 4.929780 7.268094 4.558643 14 6 0 3.523754 6.994313 5.055543 15 6 0 2.376772 8.047393 4.913042 16 6 0 1.038658 7.524831 4.553910 17 6 0 0.082889 8.355073 4.103147 18 6 0 0.275941 9.786766 4.206028 19 6 0 1.551933 10.216180 4.186381 20 6 0 2.586368 9.399777 4.374145 21 6 0 3.027483 7.622825 6.287176 22 6 0 2.277759 6.933947 7.357449 23 6 0 1.070686 5.488964 8.885067 24 6 0 1.324045 6.746129 9.352990 25 6 0 0.940340 7.292938 10.667592 26 6 0 0.255354 6.518257 11.610257 27 6 0 -0.098428 7.045791 12.839141 28 6 0 0.231079 8.369214 13.147876 29 6 0 0.915436 9.152991 12.215240 30 6 0 1.264205 8.615033 10.988333 31 6 0 -0.133013 8.920116 14.420709 32 1 0 4.453382 5.489543 0.491667 33 1 0 5.923048 8.890419 2.394969 34 1 0 0.834123 6.469446 4.670650 35 1 0 -0.580748 10.405319 4.467101 36 1 0 3.631564 8.428655 6.690251 37 1 0 0.555325 4.676032 9.373824 38 1 0 -0.006953 5.490357 11.388592 39 1 0 -0.628872 6.437774 13.562645 40 1 0 1.170584 10.178776 12.454916 41 1 0 1.794145 9.215701 10.260132 42 1 0 5.267063 8.269157 4.807791 43 1 0 5.591555 6.537597 5.030684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231567 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144245 4.308823 0.981443 0.000000 6 N 7.595001 7.067174 4.053255 4.794783 4.071875 7 N 5.583536 6.085048 4.038436 2.738836 1.908599 8 N 5.634109 6.220099 2.973667 2.937338 2.483213 9 N 2.563002 5.666275 5.350782 4.202701 5.167498 10 N 9.353705 11.794691 12.286847 11.747788 12.725956 11 C 6.834692 6.604560 4.507144 4.000561 3.130010 12 C 6.900937 6.808772 3.006542 4.229856 3.724809 13 C 4.674239 6.144631 2.759645 2.414697 2.475885 14 C 3.357898 4.912766 2.962235 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961190 16 C 3.610640 2.337243 3.599310 2.811521 3.198953 17 C 4.724774 1.343901 3.985051 4.132021 4.411717 18 C 5.649974 2.403536 3.559962 5.048458 5.356457 19 C 5.836473 3.577123 2.341170 4.852806 5.129212 20 C 5.127275 4.059246 1.353999 3.791949 4.069813 21 C 2.869963 4.870408 3.254755 2.401532 3.216552 22 C 1.744046 5.042413 4.680724 2.908287 3.875455 23 C 1.715336 6.066335 7.074344 4.513443 5.440215 24 C 2.543733 6.207696 6.672920 4.945027 5.919849 25 C 3.989908 7.229166 7.722874 6.399288 7.376657 26 C 4.707320 8.081574 9.056305 7.371522 8.335276 27 C 6.081132 9.169158 10.097959 8.701888 9.672215 28 C 6.768956 9.491056 9.988758 9.169086 10.147505 29 C 6.299566 8.783761 8.803211 8.416190 9.385197 30 C 4.983998 7.642619 7.592651 7.032633 8.001065 31 C 8.198772 10.749528 11.244593 10.595277 11.573606 32 H 7.348952 6.905368 5.481847 4.582764 3.631179 33 H 7.407189 7.256792 2.725756 4.921040 4.569538 34 H 3.018610 2.587638 4.476115 2.442738 2.842225 35 H 6.285869 2.669511 4.491255 6.025091 6.380965 36 H 3.735089 5.614763 3.055812 3.328113 4.062448 37 H 2.445280 6.678297 8.109892 5.281858 6.153194 38 H 4.433347 8.068403 9.393110 7.233351 8.164772 39 H 6.777824 9.914801 11.110798 9.496977 10.454725 40 H 7.123268 9.274540 8.944584 9.028398 9.979601 41 H 4.916996 7.244121 6.670692 6.577842 7.518991 42 H 5.272417 6.494232 2.225721 3.351859 3.511358 43 H 4.670721 6.973355 3.800990 2.603777 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631720 6.149768 0.000000 10 N 15.705003 14.236691 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315455 14 C 4.484005 2.892874 2.443153 3.775323 11.368030 15 C 4.972780 3.805771 3.318904 3.609999 10.981117 16 C 5.597733 4.305528 4.239017 4.034934 11.145318 17 C 6.194032 5.264379 5.171960 4.840989 11.401316 18 C 6.469047 5.932644 5.542195 5.118256 11.272093 19 C 5.715795 5.420864 4.766325 5.066563 11.466072 20 C 4.815663 4.329896 3.560369 4.530879 11.476768 21 C 5.798744 4.358207 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168486 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578009 2.458231 5.386504 26 C 11.820490 10.043439 9.749963 3.742852 4.826564 27 C 13.055954 11.343382 10.981322 4.878061 3.505847 28 C 13.238236 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805627 10.183201 4.219053 3.506930 30 C 10.880796 9.433910 8.845031 2.834874 4.828224 31 C 14.597869 13.098618 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202760 33 H 2.148282 3.227062 2.129413 7.348746 14.523531 34 H 5.899904 4.285020 4.496692 4.121351 11.230633 35 H 7.507767 7.015455 6.624483 5.558409 11.031468 36 H 6.055546 4.902425 4.049970 2.562279 9.697843 37 H 10.039425 8.014989 8.054925 3.345665 7.735856 38 H 11.859081 9.958322 9.807019 4.102718 5.627155 39 H 13.963717 12.180894 11.888024 5.843205 3.487289 40 H 12.528793 11.279690 10.551764 4.847800 3.489255 41 H 10.106170 8.806840 8.110795 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117694 43 H 4.151313 2.776757 2.082976 5.066567 12.358655 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731658 4.148057 2.692723 1.563602 0.000000 16 C 5.132439 5.062405 3.899586 2.590132 1.480741 17 C 5.867308 5.754829 4.988122 3.820769 2.452039 18 C 6.439248 5.894790 5.303421 4.366664 2.817584 19 C 5.903430 4.977913 4.498850 3.876074 2.431467 20 C 4.958846 3.928386 3.173278 2.670066 1.470810 21 C 5.506201 4.804833 2.594686 1.469092 1.578584 22 C 6.625657 6.179685 3.870166 2.618190 2.687878 23 C 8.501735 8.398491 6.064310 4.790498 4.901877 24 C 8.810603 8.385141 6.021589 4.834084 4.744962 25 C 10.213667 9.657648 7.296267 6.185330 5.978912 26 C 11.294005 10.883955 8.493396 7.339847 7.189671 27 C 12.587100 12.074270 9.690147 8.585293 8.363783 28 C 12.906621 12.178420 9.852166 8.844090 8.515871 29 C 11.981616 11.103536 8.848235 7.919878 7.528608 30 C 10.617396 9.800577 7.522739 6.552121 6.202353 31 C 14.303603 13.513955 11.208095 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894640 5.513933 33 H 3.149958 1.079869 2.880973 4.053453 4.430289 34 H 5.197543 5.479515 4.174301 2.767262 2.220008 35 H 7.500996 6.944283 6.341647 5.369186 3.808622 36 H 5.981099 4.911003 2.752457 2.177437 2.208695 37 H 9.265877 9.315645 7.002900 5.730056 5.880673 38 H 11.218139 11.004254 8.612775 7.405086 7.358895 39 H 13.434721 13.015310 10.614146 9.482870 9.297333 40 H 12.413082 11.377951 9.217090 8.392195 7.929536 41 H 9.946229 8.985029 6.792080 5.917251 5.504160 42 H 4.147776 2.668034 1.085340 2.173876 2.900696 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647985 22 C 3.121593 4.174629 4.698650 4.621206 3.882738 23 C 4.785885 5.661897 6.402822 6.682501 6.159559 24 C 4.870215 5.629389 6.069203 6.227924 5.781367 25 C 6.118868 6.704871 6.957904 7.136210 6.837811 26 C 7.170690 7.730481 8.093590 8.394623 8.130074 27 C 8.376604 8.835422 9.065525 9.361908 9.187248 28 C 8.673028 9.045954 9.053625 9.244692 9.142636 29 C 7.833394 8.193647 8.059659 8.123920 8.020953 30 C 6.530024 6.990627 6.953365 6.993783 6.790539 31 C 10.033611 10.335278 10.259534 10.452765 10.419144 32 H 5.683709 6.352579 7.050788 6.664114 5.818016 33 H 5.512089 6.108349 5.997765 4.906470 3.912802 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392222 4.390448 3.713418 2.720268 37 H 5.619683 6.445042 7.273498 7.654804 7.171867 38 H 7.207307 7.828945 8.374270 8.754163 8.438681 39 H 9.226031 9.678054 9.979014 10.341498 10.175449 40 H 8.335870 8.617483 8.306517 8.277409 8.240761 41 H 5.999231 6.448065 6.267634 6.160363 5.941914 42 H 4.300917 5.232549 5.251338 4.240193 2.941509 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338138 7.345651 9.049408 9.481287 10.915271 33 H 5.014017 6.460814 8.788440 8.611787 9.788545 34 H 2.958761 3.085244 4.333429 4.716024 6.054150 35 H 4.906555 5.345614 6.812943 6.394514 7.102585 36 H 1.084779 2.124169 4.474047 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723689 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477903 6.206919 7.349204 43 H 3.054661 4.068436 6.032757 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649175 12.782021 11.406995 33 H 11.075714 12.195965 12.177651 11.026461 9.778883 34 H 6.963871 8.241727 8.708395 8.008049 6.685927 35 H 8.175145 9.033831 8.953247 7.990028 7.009667 36 H 6.265372 7.323524 7.298477 6.198993 4.910462 37 H 2.912973 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628813 9.735897 9.743108 8.636441 7.371675 43 H 8.471493 9.675028 9.898400 8.962377 7.650835 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099741 5.614548 6.077581 0.000000 35 H 10.073758 8.081547 6.991997 4.187408 0.000000 36 H 8.612407 6.909139 4.890150 3.967740 5.156856 37 H 6.630016 9.733928 9.761041 5.041220 7.628323 38 H 4.579614 11.774445 11.296486 6.840816 8.508415 39 H 2.672859 14.056276 13.178016 9.011599 9.923338 40 H 2.673562 13.262164 11.200371 8.629434 8.180689 41 H 4.594748 10.787896 8.889006 6.301259 6.372952 42 H 11.045033 5.197813 2.576430 4.786306 6.235074 43 H 11.252539 4.795470 3.548613 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629240 2.244677 0.000000 39 H 8.327348 4.695985 2.451711 0.000000 40 H 6.507742 6.336549 4.950243 4.296534 0.000000 41 H 4.091406 4.788404 4.289005 4.949190 2.476574 42 H 2.498790 7.480620 8.879410 10.712772 8.882922 43 H 3.189330 6.905932 8.535983 10.559263 9.376694 41 42 43 41 H 0.000000 42 H 6.533385 0.000000 43 H 6.995691 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966858086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000020 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2162 400. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001070 0.000000138 -0.000000411 2 9 0.000000626 0.000001986 -0.000000395 3 9 0.000001355 -0.000000259 0.000000581 4 8 -0.000000558 -0.000000088 -0.000000151 5 1 -0.000000534 -0.000000043 -0.000000175 6 7 0.000000738 -0.000000434 0.000000409 7 7 -0.000000070 -0.000000334 0.000000015 8 7 0.000000261 -0.000000698 0.000000320 9 7 -0.000000260 -0.000000159 -0.000000019 10 7 -0.000000425 -0.000000229 -0.000000073 11 6 0.000000173 -0.000000242 0.000000232 12 6 0.000000858 -0.000000652 0.000000487 13 6 0.000000213 -0.000000839 0.000000353 14 6 0.000000011 -0.000000361 0.000000058 15 6 0.000000542 0.000000239 0.000000132 16 6 0.000000306 0.000000856 -0.000000171 17 6 0.000000620 0.000001354 -0.000000207 18 6 0.000001359 0.000001287 0.000000115 19 6 0.000001551 0.000000673 0.000000352 20 6 0.000001160 0.000000259 0.000000307 21 6 0.000000085 -0.000000263 0.000000102 22 6 -0.000000341 -0.000000121 -0.000000100 23 6 -0.000001201 0.000000160 -0.000000483 24 6 -0.000000723 -0.000000065 -0.000000260 25 6 -0.000000663 -0.000000088 -0.000000225 26 6 -0.000001159 0.000000077 -0.000000424 27 6 -0.000001077 0.000000063 -0.000000429 28 6 -0.000000543 -0.000000133 -0.000000116 29 6 -0.000000053 -0.000000337 0.000000087 30 6 -0.000000099 -0.000000214 0.000000068 31 6 -0.000000448 -0.000000228 -0.000000165 32 1 -0.000000012 0.000000029 -0.000000020 33 1 0.000001210 -0.000000913 0.000000738 34 1 -0.000000179 0.000000932 -0.000000358 35 1 0.000001576 0.000001607 0.000000067 36 1 0.000000409 -0.000000615 0.000000346 37 1 -0.000001628 0.000000319 -0.000000695 38 1 -0.000001569 0.000000237 -0.000000650 39 1 -0.000001455 0.000000154 -0.000000592 40 1 0.000000375 -0.000000458 0.000000273 41 1 0.000000255 -0.000000380 0.000000220 42 1 0.000000595 -0.000001022 0.000000546 43 1 -0.000000208 -0.000001194 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000022 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -6.28D-11 DEPred=-3.85D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00239 0.00302 0.00330 0.00556 0.00917 Eigenvalues --- 0.01136 0.01539 0.01552 0.01606 0.01827 Eigenvalues --- 0.01882 0.01972 0.02024 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02221 Eigenvalues --- 0.02234 0.02240 0.02287 0.02363 0.02450 Eigenvalues --- 0.02482 0.02538 0.02599 0.02627 0.02889 Eigenvalues --- 0.03572 0.03798 0.04496 0.05300 0.05693 Eigenvalues --- 0.05854 0.05980 0.06604 0.06657 0.07505 Eigenvalues --- 0.08330 0.08524 0.09258 0.10648 0.12549 Eigenvalues --- 0.13209 0.14385 0.15785 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16023 0.16043 0.16091 Eigenvalues --- 0.16863 0.17684 0.19677 0.20578 0.21168 Eigenvalues --- 0.22056 0.22487 0.22890 0.22991 0.24007 Eigenvalues --- 0.24134 0.24322 0.24471 0.24834 0.25019 Eigenvalues --- 0.25694 0.25921 0.26415 0.26975 0.28839 Eigenvalues --- 0.29890 0.30008 0.30764 0.31948 0.32597 Eigenvalues --- 0.33329 0.34315 0.34468 0.34918 0.35015 Eigenvalues --- 0.35245 0.35365 0.35388 0.35465 0.35474 Eigenvalues --- 0.35488 0.35659 0.35798 0.35872 0.36000 Eigenvalues --- 0.36162 0.36410 0.36882 0.41108 0.42709 Eigenvalues --- 0.42844 0.44169 0.45484 0.46195 0.46582 Eigenvalues --- 0.46877 0.47633 0.48445 0.49607 0.49669 Eigenvalues --- 0.51674 0.52072 0.52314 0.53080 0.53387 Eigenvalues --- 0.54998 0.56420 0.57013 0.59334 0.60725 Eigenvalues --- 0.65006 0.67785 1.37714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.15694049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38578504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 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0.00000 2.10110 A63 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13852 -0.00000 0.00000 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2.45216 0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07120 0.00000 0.00000 0.00000 0.00000 -0.07119 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10409 -0.00000 0.00000 0.00001 0.00001 -0.10409 D76 3.01146 0.00000 0.00000 0.00001 0.00001 3.01146 D77 1.23211 -0.00000 0.00000 0.00000 0.00000 1.23211 D78 -1.93553 0.00000 0.00000 0.00001 0.00001 -1.93552 D79 -2.69910 -0.00000 0.00000 0.00000 0.00000 -2.69909 D80 0.41645 -0.00000 0.00000 0.00001 0.00001 0.41646 D81 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12843 -0.00000 0.00000 -0.00002 -0.00002 -3.12845 D86 0.01320 -0.00000 0.00000 -0.00002 -0.00002 0.01318 D87 0.01333 -0.00000 0.00000 -0.00003 -0.00003 0.01330 D88 -3.12823 -0.00000 0.00000 -0.00002 -0.00002 -3.12825 D89 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D92 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000014 0.000004 NO Predicted change in Energy=-4.726055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709342 5.285932 7.306054 2 9 0 -1.132019 7.888773 3.767526 3 9 0 3.824123 9.716026 3.925538 4 8 0 3.137199 5.681919 4.877139 5 1 0 3.382469 5.430044 3.960824 6 7 0 5.340641 7.387221 0.974995 7 7 0 4.515209 5.989801 2.530328 8 7 0 5.004573 7.109605 3.115725 9 7 0 2.011232 7.549455 8.469799 10 7 0 -0.426753 9.364340 15.448258 11 6 0 4.736979 6.207074 1.248172 12 6 0 5.486755 7.928397 2.170739 13 6 0 4.929781 7.268099 4.558639 14 6 0 3.523756 6.994314 5.055541 15 6 0 2.376772 8.047391 4.913043 16 6 0 1.038658 7.524827 4.553917 17 6 0 0.082884 8.355068 4.103160 18 6 0 0.275935 9.786761 4.206040 19 6 0 1.551925 10.216177 4.186387 20 6 0 2.586363 9.399775 4.374144 21 6 0 3.027487 7.622825 6.287175 22 6 0 2.277765 6.933946 7.357450 23 6 0 1.070697 5.488961 8.885069 24 6 0 1.324049 6.746129 9.352990 25 6 0 0.940341 7.292939 10.667591 26 6 0 0.255332 6.518266 11.610245 27 6 0 -0.098453 7.045800 12.839128 28 6 0 0.231075 8.369216 13.147872 29 6 0 0.915455 9.152985 12.215246 30 6 0 1.264225 8.615027 10.988340 31 6 0 -0.133020 8.920119 14.420704 32 1 0 4.453387 5.489539 0.491667 33 1 0 5.923041 8.890424 2.394962 34 1 0 0.834125 6.469441 4.670658 35 1 0 -0.580755 10.405312 4.467119 36 1 0 3.631568 8.428656 6.690249 37 1 0 0.555342 4.676028 9.373829 38 1 0 -0.006993 5.490372 11.388573 39 1 0 -0.628915 6.437789 13.562624 40 1 0 1.170618 10.178765 12.454929 41 1 0 1.794182 9.215689 10.260146 42 1 0 5.267060 8.269164 4.807785 43 1 0 5.591560 6.537606 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231566 0.000000 3 F 5.960362 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743085 5.144250 4.308822 0.981443 0.000000 6 N 7.595002 7.067185 4.053254 4.794782 4.071874 7 N 5.583536 6.085058 4.038435 2.738836 1.908598 8 N 5.634109 6.220105 2.973666 2.937338 2.483212 9 N 2.563002 5.666263 5.350786 4.202702 5.167499 10 N 9.353705 11.794668 12.286851 11.747789 12.725957 11 C 6.834692 6.604574 4.507143 4.000560 3.130009 12 C 6.900937 6.808779 3.006540 4.229856 3.724808 13 C 4.674238 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962237 1.379723 1.914499 15 C 3.714515 3.694453 2.419573 2.484955 2.961191 16 C 3.610640 2.337243 3.599310 2.811522 3.198957 17 C 4.724773 1.343901 3.985050 4.132022 4.411721 18 C 5.649974 2.403536 3.559962 5.048459 5.356461 19 C 5.836473 3.577123 2.341170 4.852806 5.129214 20 C 5.127276 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042407 4.680728 2.908288 3.875455 23 C 1.715336 6.066326 7.074347 4.513443 5.440216 24 C 2.543733 6.207682 6.672923 4.945028 5.919850 25 C 3.989908 7.229148 7.722877 6.399289 7.376658 26 C 4.707320 8.081539 9.056306 7.371524 8.335278 27 C 6.081132 9.169123 10.097960 8.701890 9.672216 28 C 6.768956 9.491035 9.988761 9.169087 10.147506 29 C 6.299566 8.783755 8.803217 8.416191 9.385197 30 C 4.983998 7.642616 7.592657 7.032634 8.001066 31 C 8.198772 10.749506 11.244597 10.595278 11.573607 32 H 7.348953 6.905385 5.481846 4.582764 3.631178 33 H 7.407189 7.256797 2.725754 4.921039 4.569536 34 H 3.018610 2.587638 4.476115 2.442739 2.842229 35 H 6.285868 2.669511 4.491255 6.025092 6.380969 36 H 3.735088 5.614761 3.055819 3.328113 4.062448 37 H 2.445280 6.678289 8.109895 5.281858 6.153195 38 H 4.433347 8.068356 9.393109 7.233354 8.164774 39 H 6.777823 9.914757 11.110797 9.496979 10.454727 40 H 7.123268 9.274543 8.944592 9.028398 9.979602 41 H 4.916996 7.244134 6.670702 6.577842 7.518991 42 H 5.272417 6.494232 2.225721 3.351859 3.511357 43 H 4.670720 6.973358 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149769 0.000000 10 N 15.705005 14.236692 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605616 13 C 3.609086 2.433097 1.453518 4.888175 12.315457 14 C 4.484005 2.892874 2.443153 3.775324 11.368030 15 C 4.972783 3.805774 3.318905 3.609996 10.981114 16 C 5.597739 4.305534 4.239020 4.034927 11.145308 17 C 6.194041 5.264388 5.171965 4.840979 11.401298 18 C 6.469057 5.932652 5.542199 5.118245 11.272075 19 C 5.715802 5.420869 4.766328 5.066556 11.466060 20 C 4.815666 4.329899 3.560371 4.530877 11.476764 21 C 5.798745 4.358208 3.772315 2.408735 9.944350 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168486 2.302758 7.767648 24 C 9.313153 7.569957 7.251334 1.377527 6.860949 25 C 10.645090 8.982922 8.578011 2.458231 5.386504 26 C 11.820491 10.043441 9.749966 3.742852 4.826564 27 C 13.055955 11.343384 10.981325 4.878061 3.505847 28 C 13.238237 11.693915 11.181095 5.072015 2.591290 29 C 12.208335 10.805628 10.183200 4.219053 3.506930 30 C 10.880797 9.433910 8.845030 2.834874 4.828224 31 C 14.597871 13.098619 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348747 14.523533 34 H 5.899909 4.285025 4.496694 4.121345 11.230624 35 H 7.507778 7.015464 6.624487 5.558395 11.031443 36 H 6.055547 4.902425 4.049971 2.562280 9.697845 37 H 10.039426 8.014989 8.054925 3.345665 7.735856 38 H 11.859082 9.958324 9.807024 4.102718 5.627154 39 H 13.963718 12.180896 11.888028 5.843205 3.487289 40 H 12.528795 11.279689 10.551762 4.847800 3.489255 41 H 10.106172 8.806839 8.110792 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117697 43 H 4.151312 2.776757 2.082976 5.066569 12.358658 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516172 0.000000 15 C 4.731662 4.148058 2.692722 1.563602 0.000000 16 C 5.132446 5.062408 3.899586 2.590132 1.480741 17 C 5.867319 5.754835 4.988123 3.820769 2.452039 18 C 6.439259 5.894796 5.303421 4.366665 2.817584 19 C 5.903437 4.977917 4.498849 3.876074 2.431467 20 C 4.958850 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501735 8.398491 6.064310 4.790498 4.901876 24 C 8.810604 8.385143 6.021591 4.834085 4.744960 25 C 10.213668 9.657649 7.296269 6.185330 5.978909 26 C 11.294005 10.883958 8.493402 7.339848 7.189663 27 C 12.587101 12.074272 9.690152 8.585294 8.363776 28 C 12.906622 12.178422 9.852169 8.844090 8.515868 29 C 11.981617 11.103537 8.848234 7.919879 7.528609 30 C 10.617397 9.800577 7.522736 6.552121 6.202354 31 C 14.303604 13.513957 11.208097 10.236553 9.871997 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053453 4.430289 34 H 5.197549 5.479517 4.174302 2.767262 2.220008 35 H 7.501007 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002900 5.730056 5.880673 38 H 11.218139 11.004258 8.612783 7.405087 7.358884 39 H 13.434722 13.015313 10.614153 9.482872 9.297323 40 H 12.413084 11.377951 9.217086 8.392195 7.929540 41 H 9.946230 8.985028 6.792074 5.917250 5.504166 42 H 4.147776 2.668034 1.085340 2.173876 2.900694 43 H 3.891905 3.181910 1.092883 2.117785 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738554 4.072442 3.649119 2.647986 22 C 3.121590 4.174625 4.698645 4.621204 3.882738 23 C 4.785881 5.661890 6.402816 6.682497 6.159558 24 C 4.870208 5.629378 6.069191 6.227917 5.781365 25 C 6.118860 6.704856 6.957889 7.136201 6.837808 26 C 7.170672 7.730453 8.093562 8.394604 8.130065 27 C 8.376587 8.835395 9.065497 9.361889 9.187240 28 C 8.673019 9.045937 9.053607 9.244682 9.142633 29 C 7.833393 8.193643 8.059655 8.123919 8.020955 30 C 6.530024 6.990625 6.953363 6.993784 6.790542 31 C 10.033601 10.335261 10.259516 10.452754 10.419140 32 H 5.683718 6.352592 7.050801 6.664123 5.818020 33 H 5.512090 6.108353 5.997769 4.906472 3.912802 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392221 4.390446 3.713418 2.720270 37 H 5.619680 6.445037 7.273493 7.654801 7.171867 38 H 7.207282 7.828908 8.374233 8.754138 8.438669 39 H 9.226009 9.678020 9.978979 10.341475 10.175437 40 H 8.335873 8.617487 8.306521 8.277414 8.240767 41 H 5.999240 6.448076 6.267647 6.160375 5.941923 42 H 4.300915 5.232547 5.251336 4.240191 2.941507 43 H 4.683036 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049408 9.481288 10.915272 33 H 5.014017 6.460815 8.788440 8.611788 9.788547 34 H 2.958760 3.085241 4.333425 4.716017 6.054142 35 H 4.906551 5.345608 6.812935 6.394500 7.102566 36 H 1.084779 2.124169 4.474047 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760803 4.149636 6.477903 6.206920 7.349206 43 H 3.054660 4.068436 6.032757 6.077622 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649176 12.782023 11.406996 33 H 11.075717 12.195968 12.177653 11.026461 9.778883 34 H 6.963854 8.241711 8.708386 8.008048 6.685928 35 H 8.175109 9.033795 8.953224 7.990021 7.009664 36 H 6.265375 7.323527 7.298478 6.198993 4.910461 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628819 9.735903 9.743111 8.636439 7.371673 43 H 8.471503 9.675038 9.898404 8.962374 7.650830 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099732 5.614555 6.077582 0.000000 35 H 10.073734 8.081561 6.992001 4.187408 0.000000 36 H 8.612409 6.909140 4.890151 3.967739 5.156853 37 H 6.630015 9.733928 9.761041 5.041217 7.628316 38 H 4.579614 11.774444 11.296490 6.840792 8.508369 39 H 2.672858 14.056276 13.178020 9.011578 9.923293 40 H 2.673562 13.262166 11.200370 8.629437 8.180692 41 H 4.594748 10.787899 8.889004 6.301267 6.372965 42 H 11.045036 5.197813 2.576430 4.786305 6.235071 43 H 11.252543 4.795469 3.548612 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629244 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507741 6.336549 4.950243 4.296534 0.000000 41 H 4.091402 4.788404 4.289005 4.949190 2.476574 42 H 2.498788 7.480620 8.879419 10.712780 8.882917 43 H 3.189327 6.905932 8.535999 10.559276 9.376685 41 42 43 41 H 0.000000 42 H 6.533378 0.000000 43 H 6.995678 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967892703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000020 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2333 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2022 745. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001049 0.000000235 -0.000000473 2 9 0.000000425 0.000001888 -0.000000474 3 9 0.000001275 -0.000000273 0.000000628 4 8 -0.000000624 -0.000000171 -0.000000095 5 1 -0.000000526 -0.000000101 -0.000000234 6 7 0.000000738 -0.000000499 0.000000461 7 7 -0.000000100 -0.000000306 0.000000177 8 7 0.000000397 -0.000000519 0.000000246 9 7 -0.000000175 -0.000000264 -0.000000078 10 7 -0.000000367 -0.000000301 -0.000000216 11 6 0.000000194 -0.000000214 -0.000000073 12 6 0.000000788 -0.000000745 0.000000709 13 6 0.000000162 -0.000000873 0.000000338 14 6 0.000000167 0.000000000 0.000000101 15 6 0.000000248 0.000000091 0.000000039 16 6 0.000000365 0.000000864 -0.000000156 17 6 0.000000969 0.000001533 -0.000000082 18 6 0.000001229 0.000001098 0.000000047 19 6 0.000001573 0.000000750 0.000000321 20 6 0.000001320 0.000000253 0.000000380 21 6 0.000000035 -0.000000370 0.000000253 22 6 -0.000000347 -0.000000075 -0.000000132 23 6 -0.000001266 0.000000143 -0.000000422 24 6 -0.000000696 0.000000024 -0.000000265 25 6 -0.000000663 -0.000000063 -0.000000207 26 6 -0.000001110 0.000000077 -0.000000418 27 6 -0.000001043 -0.000000087 -0.000000467 28 6 -0.000000502 -0.000000187 -0.000000230 29 6 -0.000000045 -0.000000271 -0.000000029 30 6 -0.000000147 -0.000000252 0.000000008 31 6 -0.000000576 -0.000000044 0.000000211 32 1 -0.000000032 0.000000026 -0.000000026 33 1 0.000001193 -0.000000975 0.000000696 34 1 -0.000000177 0.000000999 -0.000000371 35 1 0.000001602 0.000001638 0.000000068 36 1 0.000000400 -0.000000621 0.000000283 37 1 -0.000001638 0.000000280 -0.000000695 38 1 -0.000001512 0.000000223 -0.000000621 39 1 -0.000001412 0.000000136 -0.000000536 40 1 0.000000324 -0.000000423 0.000000274 41 1 0.000000197 -0.000000363 0.000000209 42 1 0.000000609 -0.000001051 0.000000541 43 1 -0.000000206 -0.000001209 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000647 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 0.000000063 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.14D-11 DEPred=-4.73D-12 R=-8.76D+00 Trust test=-8.76D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00239 0.00302 0.00330 0.00556 0.00917 Eigenvalues --- 0.01136 0.01539 0.01552 0.01606 0.01827 Eigenvalues --- 0.01882 0.01972 0.02024 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02221 Eigenvalues --- 0.02234 0.02240 0.02287 0.02363 0.02450 Eigenvalues --- 0.02482 0.02538 0.02599 0.02627 0.02889 Eigenvalues --- 0.03572 0.03798 0.04496 0.05300 0.05693 Eigenvalues --- 0.05854 0.05980 0.06604 0.06657 0.07505 Eigenvalues --- 0.08330 0.08524 0.09258 0.10648 0.12549 Eigenvalues --- 0.13209 0.14385 0.15785 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16023 0.16043 0.16091 Eigenvalues --- 0.16863 0.17684 0.19677 0.20578 0.21168 Eigenvalues --- 0.22056 0.22487 0.22890 0.22991 0.24007 Eigenvalues --- 0.24134 0.24322 0.24471 0.24834 0.25019 Eigenvalues --- 0.25694 0.25921 0.26415 0.26975 0.28839 Eigenvalues --- 0.29890 0.30008 0.30764 0.31948 0.32597 Eigenvalues --- 0.33329 0.34315 0.34468 0.34918 0.35015 Eigenvalues --- 0.35245 0.35365 0.35388 0.35465 0.35474 Eigenvalues --- 0.35488 0.35659 0.35798 0.35872 0.36000 Eigenvalues --- 0.36162 0.36410 0.36882 0.41108 0.42709 Eigenvalues --- 0.42844 0.44169 0.45484 0.46195 0.46582 Eigenvalues --- 0.46877 0.47633 0.48445 0.49607 0.49669 Eigenvalues --- 0.51674 0.52072 0.52314 0.53080 0.53387 Eigenvalues --- 0.54998 0.56420 0.57013 0.59334 0.60725 Eigenvalues --- 0.65006 0.67785 1.37714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.79073442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38578492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10307 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 -0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13980 A41 2.05604 -0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 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2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00878 D4 3.13853 0.00000 0.00000 -0.00001 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-0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31572 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00001 0.00001 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 0.00000 0.00000 -0.00001 -0.00001 -0.10410 D76 3.01146 -0.00000 0.00000 -0.00002 -0.00002 3.01145 D77 1.23211 0.00000 0.00000 -0.00001 -0.00001 1.23210 D78 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0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00001 -0.00001 3.14014 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.076026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709303 5.285943 7.306042 2 9 0 -1.132005 7.888798 3.767481 3 9 0 3.824148 9.716025 3.925564 4 8 0 3.137183 5.681919 4.877142 5 1 0 3.382451 5.430043 3.960827 6 7 0 5.340648 7.387216 0.975006 7 7 0 4.515196 5.989800 2.530331 8 7 0 5.004573 7.109595 3.115734 9 7 0 2.011227 7.549454 8.469802 10 7 0 -0.426735 9.364330 15.448272 11 6 0 4.736972 6.207076 1.248176 12 6 0 5.486767 7.928385 2.170753 13 6 0 4.929780 7.268083 4.558649 14 6 0 3.523750 6.994312 5.055545 15 6 0 2.376772 8.047396 4.913040 16 6 0 1.038659 7.524840 4.553900 17 6 0 0.082897 8.355086 4.103129 18 6 0 0.275954 9.786778 4.206010 19 6 0 1.551948 10.216187 4.186373 20 6 0 2.586378 9.399780 4.374147 21 6 0 3.027477 7.622825 6.287176 22 6 0 2.277748 6.933949 7.357447 23 6 0 1.070666 5.488970 8.885062 24 6 0 1.324037 6.746131 9.352990 25 6 0 0.940338 7.292937 10.667595 26 6 0 0.255397 6.518240 11.610279 27 6 0 -0.098382 7.045772 12.839164 28 6 0 0.231083 8.369210 13.147882 29 6 0 0.915398 9.153002 12.215227 30 6 0 1.264163 8.615046 10.988318 31 6 0 -0.133006 8.920111 14.420716 32 1 0 4.453372 5.489548 0.491667 33 1 0 5.923063 8.890407 2.394980 34 1 0 0.834118 6.469456 4.670639 35 1 0 -0.580734 10.405335 4.467077 36 1 0 3.631559 8.428654 6.690252 37 1 0 0.555297 4.676041 9.373815 38 1 0 -0.006873 5.490327 11.388629 39 1 0 -0.628791 6.437742 13.562683 40 1 0 1.170513 10.178798 12.454889 41 1 0 1.794070 9.215727 10.260103 42 1 0 5.267070 8.269144 4.807800 43 1 0 5.591548 6.537580 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231568 0.000000 3 F 5.960355 5.284619 0.000000 4 O 2.845206 4.932305 4.201361 0.000000 5 H 3.743081 5.144237 4.308826 0.981443 0.000000 6 N 7.595000 7.067159 4.053259 4.794785 4.071878 7 N 5.583535 6.085032 4.038437 2.738837 1.908601 8 N 5.634110 6.220090 2.973669 2.937339 2.483215 9 N 2.563001 5.666293 5.350776 4.202698 5.167496 10 N 9.353705 11.794722 12.286842 11.747785 12.725953 11 C 6.834691 6.604542 4.507147 4.000563 3.130013 12 C 6.900937 6.808763 3.006546 4.229857 3.724812 13 C 4.674240 6.144629 2.759644 2.414696 2.475885 14 C 3.357898 4.912766 2.962232 1.379724 1.914500 15 C 3.714511 3.694452 2.419572 2.484953 2.961188 16 C 3.610638 2.337243 3.599312 2.811520 3.198948 17 C 4.724774 1.343902 3.985052 4.132019 4.411710 18 C 5.649973 2.403536 3.559962 5.048457 5.356452 19 C 5.836471 3.577124 2.341170 4.852805 5.129209 20 C 5.127272 4.059247 1.353998 3.791949 4.069812 21 C 2.869963 4.870411 3.254748 2.401530 3.216551 22 C 1.744046 5.042421 4.680718 2.908285 3.875452 23 C 1.715337 6.066347 7.074339 4.513440 5.440212 24 C 2.543732 6.207717 6.672914 4.945024 5.919846 25 C 3.989908 7.229193 7.722868 6.399285 7.376654 26 C 4.707319 8.081633 9.056305 7.371517 8.335272 27 C 6.081131 9.169215 10.097958 8.701883 9.672210 28 C 6.768955 9.491086 9.988752 9.169083 10.147502 29 C 6.299565 8.783762 8.803200 8.416189 9.385195 30 C 4.983998 7.642614 7.592639 7.032632 8.001064 31 C 8.198772 10.749559 11.244588 10.595274 11.573603 32 H 7.348951 6.905345 5.481850 4.582767 3.631182 33 H 7.407190 7.256787 2.725762 4.921041 4.569541 34 H 3.018609 2.587637 4.476117 2.442737 2.842220 35 H 6.285870 2.669511 4.491255 6.025091 6.380960 36 H 3.735090 5.614764 3.055800 3.328112 4.062448 37 H 2.445280 6.678306 8.109887 5.281855 6.153191 38 H 4.433346 8.068487 9.393114 7.233344 8.164766 39 H 6.777822 9.914876 11.110800 9.496971 10.454719 40 H 7.123268 9.274522 8.944570 9.028398 9.979601 41 H 4.916997 7.244087 6.670675 6.577843 7.518992 42 H 5.272419 6.494235 2.225720 3.351859 3.511359 43 H 4.670723 6.973352 3.800988 2.603774 2.692833 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631719 6.149767 0.000000 10 N 15.705002 14.236689 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834764 15.436153 12 C 1.320616 2.198035 1.340119 7.204233 14.605613 13 C 3.609086 2.433097 1.453518 4.888173 12.315453 14 C 4.484004 2.892873 2.443152 3.775322 11.368029 15 C 4.972776 3.805766 3.318903 3.610003 10.981124 16 C 5.597725 4.305518 4.239012 4.034945 11.145333 17 C 6.194019 5.264366 5.171953 4.841005 11.401340 18 C 6.469034 5.932631 5.542188 5.118272 11.272120 19 C 5.715785 5.420854 4.766320 5.066573 11.466089 20 C 4.815659 4.329891 3.560367 4.530882 11.476774 21 C 5.798743 4.358206 3.772315 2.408734 9.944350 22 C 7.093826 5.403576 5.045647 1.298928 8.870311 23 C 9.187223 7.245565 7.168486 2.302758 7.767648 24 C 9.313151 7.569954 7.251332 1.377527 6.860949 25 C 10.645088 8.982919 8.578008 2.458231 5.386504 26 C 11.820488 10.043435 9.749957 3.742852 4.826564 27 C 13.055952 11.343377 10.981317 4.878060 3.505848 28 C 13.238235 11.693913 11.181092 5.072016 2.591290 29 C 12.208333 10.805628 10.183204 4.219054 3.506930 30 C 10.880796 9.433911 8.845034 2.834875 4.828224 31 C 14.597869 13.098616 12.548916 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594063 16.202759 33 H 2.148282 3.227062 2.129413 7.348746 14.523531 34 H 5.899898 4.285012 4.496688 4.121361 11.230646 35 H 7.507753 7.015443 6.624476 5.558428 11.031502 36 H 6.055544 4.902424 4.049971 2.562277 9.697842 37 H 10.039425 8.014988 8.054925 3.345666 7.735856 38 H 11.859078 9.958315 9.807009 4.102717 5.627155 39 H 13.963714 12.180888 11.888016 5.843204 3.487289 40 H 12.528794 11.279692 10.551769 4.847801 3.489255 41 H 10.106171 8.806844 8.110803 2.455362 5.645454 42 H 3.933640 3.308714 2.067981 4.952648 12.117693 43 H 4.151313 2.776758 2.082976 5.066565 12.358651 11 12 13 14 15 11 C 0.000000 12 C 2.091948 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072800 3.612195 1.516171 0.000000 15 C 4.731653 4.148056 2.692725 1.563602 0.000000 16 C 5.132428 5.062400 3.899585 2.590132 1.480741 17 C 5.867292 5.754821 4.988120 3.820769 2.452039 18 C 6.439233 5.894782 5.303420 4.366664 2.817584 19 C 5.903418 4.977907 4.498850 3.876073 2.431468 20 C 4.958840 3.928384 3.173279 2.670065 1.470810 21 C 5.506200 4.804832 2.594687 1.469092 1.578584 22 C 6.625656 6.179684 3.870166 2.618190 2.687879 23 C 8.501734 8.398490 6.064310 4.790499 4.901879 24 C 8.810602 8.385140 6.021588 4.834084 4.744966 25 C 10.213665 9.657646 7.296265 6.185329 5.978917 26 C 11.294003 10.883951 8.493386 7.339844 7.189684 27 C 12.587098 12.074266 9.690137 8.585291 8.363796 28 C 12.906620 12.178419 9.852164 8.844089 8.515877 29 C 11.981615 11.103538 8.848241 7.919879 7.528606 30 C 10.617395 9.800578 7.522745 6.552123 6.202349 31 C 14.303602 13.513954 11.208093 10.236552 9.872007 32 H 1.080547 3.136106 4.464359 4.894639 5.513927 33 H 3.149958 1.079869 2.880974 4.053453 4.430290 34 H 5.197534 5.479511 4.174301 2.767263 2.220007 35 H 7.500979 6.944275 6.341647 5.369186 3.808622 36 H 5.981098 4.911001 2.752459 2.177436 2.208694 37 H 9.265877 9.315645 7.002900 5.730057 5.880673 38 H 11.218136 11.004247 8.612757 7.405081 7.358915 39 H 13.434719 13.015304 10.614132 9.482867 9.297350 40 H 12.413082 11.377955 9.217101 8.392197 7.929529 41 H 9.946229 8.985034 6.792096 5.917255 5.504146 42 H 4.147776 2.668033 1.085340 2.173876 2.900701 43 H 3.891906 3.181910 1.092883 2.117784 3.553613 16 17 18 19 20 16 C 0.000000 17 C 1.343870 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764397 2.372496 1.346454 0.000000 20 C 2.437857 2.726216 2.348637 1.331099 0.000000 21 C 2.639933 3.738559 4.072447 3.649122 2.647984 22 C 3.121598 4.174636 4.698656 4.621210 3.882738 23 C 4.785891 5.661907 6.402831 6.682506 6.159559 24 C 4.870226 5.629405 6.069219 6.227934 5.781370 25 C 6.118882 6.704892 6.957925 7.136224 6.837816 26 C 7.170721 7.730528 8.093637 8.394655 8.130089 27 C 8.376633 8.835466 9.065571 9.361939 9.187263 28 C 8.673043 9.045977 9.053650 9.244709 9.142643 29 C 7.833393 8.193647 8.059659 8.123918 8.020948 30 C 6.530019 6.990622 6.953360 6.993778 6.790532 31 C 10.033626 10.335302 10.259560 10.452782 10.419150 32 H 5.683697 6.352560 7.050769 6.664100 5.818009 33 H 5.512087 6.108345 5.997762 4.906468 3.912803 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392223 4.390449 3.713417 2.720263 37 H 5.619686 6.445049 7.273505 7.654808 7.171867 38 H 7.207351 7.829011 8.374336 8.754209 8.438705 39 H 9.226069 9.678112 9.979075 10.341540 10.175469 40 H 8.335857 8.617466 8.306499 8.277394 8.240749 41 H 5.999209 6.448034 6.267601 6.160336 5.941895 42 H 4.300920 5.232552 5.251342 4.240198 2.941513 43 H 4.683033 5.874430 6.284339 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615178 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102455 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212707 4.269676 2.795215 29 C 6.476427 5.511644 4.953710 3.761970 2.419841 30 C 5.118058 4.127550 3.772729 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338137 7.345650 9.049407 9.481286 10.915270 33 H 5.014018 6.460815 8.788441 8.611786 9.788545 34 H 2.958762 3.085248 4.333436 4.716034 6.054162 35 H 4.906558 5.345623 6.812955 6.394535 7.102612 36 H 1.084779 2.124170 4.474048 3.904576 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307111 4.853243 2.725609 2.737187 2.160209 39 H 8.228348 6.870163 5.066405 4.650823 3.402214 40 H 6.929790 6.143202 5.894755 4.629098 3.402293 41 H 4.454523 3.723690 4.037669 2.672581 2.142902 42 H 2.760807 4.149637 6.477904 6.206918 7.349203 43 H 3.054664 4.068437 6.032756 6.077617 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929155 13.251452 13.649174 12.782019 11.406993 33 H 11.075710 12.195961 12.177651 11.026464 9.778887 34 H 6.963900 8.241753 8.708407 8.008048 6.685923 35 H 8.175204 9.033890 8.953280 7.990029 7.009662 36 H 6.265366 7.323520 7.298476 6.198997 4.910466 37 H 2.912973 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083873 2.145908 41 H 3.386285 3.865441 3.390986 2.144413 1.082550 42 H 8.628803 9.735888 9.743107 8.636448 7.371683 43 H 8.471474 9.675011 9.898397 8.962388 7.650847 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099754 5.614537 6.077581 0.000000 35 H 10.073792 8.081526 6.991993 4.187408 0.000000 36 H 8.612407 6.909137 4.890150 3.967741 5.156858 37 H 6.630015 9.733927 9.761041 5.041224 7.628332 38 H 4.579615 11.774446 11.296478 6.840859 8.508496 39 H 2.672859 14.056277 13.178010 9.011634 9.923414 40 H 2.673562 13.262161 11.200377 8.629422 8.180668 41 H 4.594748 10.787893 8.889014 6.301240 6.372913 42 H 11.045032 5.197813 2.576431 4.786308 6.235079 43 H 11.252536 4.795471 3.548613 4.771521 7.305768 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629231 2.244677 0.000000 39 H 8.327342 4.695985 2.451711 0.000000 40 H 6.507749 6.336549 4.950243 4.296534 0.000000 41 H 4.091416 4.788404 4.289006 4.949190 2.476573 42 H 2.498793 7.480621 8.879393 10.712758 8.882935 43 H 3.189336 6.905932 8.535951 10.559238 9.376714 41 42 43 41 H 0.000000 42 H 6.533403 0.000000 43 H 6.995718 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965695302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000058 0.000043 -0.000030 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2021 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2230 2138. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001115 -0.000000072 -0.000000405 2 9 0.000000847 0.000002109 -0.000000317 3 9 0.000001607 -0.000000169 0.000000431 4 8 -0.000000384 0.000000097 -0.000000368 5 1 -0.000000554 0.000000013 -0.000000077 6 7 0.000000788 -0.000000275 0.000000462 7 7 -0.000000124 -0.000000395 -0.000000014 8 7 0.000000281 -0.000000669 0.000000517 9 7 -0.000000316 -0.000000087 -0.000000013 10 7 -0.000000542 -0.000000059 0.000000279 11 6 0.000000218 -0.000000218 0.000000367 12 6 0.000000810 -0.000000752 0.000000052 13 6 0.000000264 -0.000000775 0.000000254 14 6 -0.000000468 -0.000000990 0.000000174 15 6 0.000000933 0.000000548 0.000000213 16 6 0.000000151 0.000000960 -0.000000198 17 6 0.000000432 0.000000923 -0.000000288 18 6 0.000001566 0.000001620 0.000000153 19 6 0.000001479 0.000000747 0.000000363 20 6 0.000000710 -0.000000031 0.000000388 21 6 0.000000236 -0.000000067 -0.000000154 22 6 -0.000000364 -0.000000176 0.000000080 23 6 -0.000001084 0.000000189 -0.000000678 24 6 -0.000000731 -0.000000042 -0.000000172 25 6 -0.000000642 -0.000000073 -0.000000256 26 6 -0.000001108 0.000000078 -0.000000542 27 6 -0.000001135 0.000000094 -0.000000255 28 6 -0.000000561 -0.000000121 -0.000000099 29 6 -0.000000042 -0.000000238 0.000000129 30 6 -0.000000119 -0.000000318 0.000000046 31 6 -0.000000325 -0.000000451 -0.000000543 32 1 -0.000000020 0.000000017 0.000000032 33 1 0.000001224 -0.000000899 0.000000846 34 1 -0.000000175 0.000000887 -0.000000365 35 1 0.000001546 0.000001507 0.000000042 36 1 0.000000387 -0.000000619 0.000000487 37 1 -0.000001633 0.000000376 -0.000000685 38 1 -0.000001586 0.000000258 -0.000000653 39 1 -0.000001454 0.000000191 -0.000000602 40 1 0.000000365 -0.000000490 0.000000290 41 1 0.000000271 -0.000000396 0.000000190 42 1 0.000000545 -0.000001014 0.000000555 43 1 -0.000000182 -0.000001219 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000665 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 0.000000075 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.27D-11 DEPred=-4.08D-11 R=-3.12D-01 Trust test=-3.12D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00239 0.00302 0.00330 0.00556 0.00917 Eigenvalues --- 0.01136 0.01539 0.01552 0.01606 0.01827 Eigenvalues --- 0.01882 0.01972 0.02024 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02221 Eigenvalues --- 0.02234 0.02240 0.02287 0.02363 0.02450 Eigenvalues --- 0.02482 0.02538 0.02599 0.02627 0.02889 Eigenvalues --- 0.03572 0.03798 0.04496 0.05300 0.05693 Eigenvalues --- 0.05854 0.05980 0.06604 0.06657 0.07505 Eigenvalues --- 0.08330 0.08524 0.09258 0.10648 0.12549 Eigenvalues --- 0.13209 0.14385 0.15785 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16023 0.16043 0.16091 Eigenvalues --- 0.16863 0.17684 0.19677 0.20578 0.21168 Eigenvalues --- 0.22056 0.22487 0.22890 0.22991 0.24007 Eigenvalues --- 0.24134 0.24322 0.24471 0.24834 0.25019 Eigenvalues --- 0.25694 0.25921 0.26415 0.26975 0.28839 Eigenvalues --- 0.29890 0.30008 0.30764 0.31948 0.32597 Eigenvalues --- 0.33329 0.34315 0.34468 0.34918 0.35015 Eigenvalues --- 0.35245 0.35365 0.35388 0.35465 0.35474 Eigenvalues --- 0.35488 0.35659 0.35798 0.35872 0.36000 Eigenvalues --- 0.36162 0.36410 0.36882 0.41108 0.42709 Eigenvalues --- 0.42844 0.44169 0.45484 0.46195 0.46582 Eigenvalues --- 0.46877 0.47633 0.48445 0.49607 0.49669 Eigenvalues --- 0.51674 0.52072 0.52314 0.53080 0.53387 Eigenvalues --- 0.54998 0.56420 0.57013 0.59334 0.60725 Eigenvalues --- 0.65006 0.67785 1.37714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.41834880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38578529D-03 Quartic linear search produced a step of -0.66185. Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 -0.00000 0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 -0.00000 0.00000 -0.00000 2.03997 R36 2.78657 0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 -0.00000 0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 0.00000 -0.00000 2.04799 R43 2.64052 0.00000 -0.00000 0.00000 0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 -0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 -0.00000 0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 -0.00000 0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 -0.00000 -0.00000 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2.10005 0.00000 -0.00000 0.00000 -0.00000 2.10005 A44 2.18873 -0.00000 -0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 -0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 -0.00000 -0.00000 0.00000 -0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 -0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 -0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 0.00000 2.10063 A54 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 -0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 -0.00000 0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 -0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 -0.00000 0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 0.00000 0.00000 -0.00000 -0.00000 3.12701 D3 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0.00000 0.00000 0.00000 0.00001 -0.04135 D40 -2.56472 0.00000 0.00000 0.00000 0.00001 -2.56471 D41 2.45216 0.00000 0.00001 0.00000 0.00001 2.45217 D42 -0.07120 0.00000 0.00001 0.00000 0.00001 -0.07119 D43 0.09876 -0.00000 -0.00000 -0.00000 -0.00000 0.09875 D44 2.66944 -0.00000 -0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 -0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 -0.00000 -0.00000 -0.00000 0.21265 D47 -2.86458 -0.00000 -0.00000 0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 -0.00000 -0.00000 -0.00000 0.29112 D49 -0.27050 0.00000 -0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 -0.00000 -0.00000 -0.00000 2.88520 D51 2.30471 0.00000 -0.00000 0.00000 -0.00000 2.30470 D52 -0.82277 0.00000 -0.00000 0.00000 -0.00000 -0.82278 D53 0.05473 -0.00000 0.00001 0.00000 0.00001 0.05474 D54 3.05489 -0.00000 0.00000 -0.00000 0.00000 3.05489 D55 -2.49651 0.00000 0.00001 0.00000 0.00001 -2.49650 D56 0.50364 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 0.00000 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0.00000 3.14133 D94 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D99 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000028 0.000004 NO Predicted change in Energy=-1.897350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709344 5.285930 7.306055 2 9 0 -1.132016 7.888791 3.767522 3 9 0 3.824133 9.716025 3.925544 4 8 0 3.137190 5.681919 4.877136 5 1 0 3.382460 5.430044 3.960822 6 7 0 5.340642 7.387216 0.974996 7 7 0 4.515201 5.989799 2.530327 8 7 0 5.004572 7.109599 3.115726 9 7 0 2.011229 7.549455 8.469798 10 7 0 -0.426758 9.364339 15.448257 11 6 0 4.736974 6.207073 1.248171 12 6 0 5.486759 7.928389 2.170741 13 6 0 4.929780 7.268092 4.558640 14 6 0 3.523753 6.994312 5.055541 15 6 0 2.376773 8.047395 4.913044 16 6 0 1.038658 7.524836 4.553917 17 6 0 0.082888 8.355081 4.103158 18 6 0 0.275944 9.786773 4.206039 19 6 0 1.551936 10.216184 4.186387 20 6 0 2.586370 9.399779 4.374147 21 6 0 3.027487 7.622824 6.287176 22 6 0 2.277763 6.933945 7.357449 23 6 0 1.070701 5.488958 8.885071 24 6 0 1.324049 6.746128 9.352991 25 6 0 0.940340 7.292937 10.667591 26 6 0 0.255355 6.518256 11.610256 27 6 0 -0.098430 7.045790 12.839138 28 6 0 0.231072 8.369215 13.147872 29 6 0 0.915427 9.152993 12.215235 30 6 0 1.264199 8.615035 10.988329 31 6 0 -0.133024 8.920118 14.420703 32 1 0 4.453377 5.489540 0.491664 33 1 0 5.923049 8.890414 2.394965 34 1 0 0.834121 6.469451 4.670657 35 1 0 -0.580743 10.405327 4.467116 36 1 0 3.631571 8.428652 6.690251 37 1 0 0.555347 4.676024 9.373831 38 1 0 -0.006948 5.490355 11.388593 39 1 0 -0.628872 6.437772 13.562643 40 1 0 1.170570 10.178779 12.454909 41 1 0 1.794138 9.215703 10.260128 42 1 0 5.267063 8.269155 4.807787 43 1 0 5.591555 6.537595 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231580 0.000000 3 F 5.960363 5.284616 0.000000 4 O 2.845206 4.932307 4.201360 0.000000 5 H 3.743083 5.144249 4.308823 0.981443 0.000000 6 N 7.595001 7.067183 4.053256 4.794782 4.071874 7 N 5.583533 6.085054 4.038436 2.738835 1.908597 8 N 5.634106 6.220104 2.973667 2.937338 2.483212 9 N 2.563002 5.666263 5.350784 4.202701 5.167499 10 N 9.353705 11.794668 12.286850 11.747788 12.725957 11 C 6.834691 6.604570 4.507144 4.000560 3.130009 12 C 6.900935 6.808778 3.006543 4.229856 3.724808 13 C 4.674234 6.144632 2.759646 2.414697 2.475884 14 C 3.357896 4.912766 2.962236 1.379723 1.914499 15 C 3.714519 3.694453 2.419573 2.484955 2.961192 16 C 3.610649 2.337243 3.599310 2.811522 3.198957 17 C 4.724785 1.343901 3.985050 4.132021 4.411720 18 C 5.649985 2.403536 3.559962 5.048458 5.356460 19 C 5.836481 3.577123 2.341170 4.852806 5.129214 20 C 5.127281 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254757 2.401532 3.216553 22 C 1.744046 5.042410 4.680726 2.908288 3.875455 23 C 1.715336 6.066339 7.074347 4.513442 5.440215 24 C 2.543733 6.207688 6.672922 4.945027 5.919849 25 C 3.989908 7.229152 7.722876 6.399289 7.376657 26 C 4.707320 8.081562 9.056307 7.371522 8.335276 27 C 6.081132 9.169142 10.097961 8.701888 9.672215 28 C 6.768956 9.491037 9.988760 9.169087 10.147505 29 C 6.299566 8.783740 8.803212 8.416191 9.385198 30 C 4.983998 7.642600 7.592653 7.032634 8.001066 31 C 8.198772 10.749507 11.244596 10.595278 11.573607 32 H 7.348952 6.905380 5.481847 4.582764 3.631178 33 H 7.407187 7.256798 2.725758 4.921039 4.569537 34 H 3.018619 2.587638 4.476115 2.442738 2.842229 35 H 6.285881 2.669511 4.491255 6.025092 6.380968 36 H 3.735087 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678305 8.109895 5.281856 6.153193 38 H 4.433347 8.068394 9.393113 7.233351 8.164772 39 H 6.777823 9.914787 11.110800 9.496977 10.454725 40 H 7.123268 9.274516 8.944585 9.028399 9.979602 41 H 4.916997 7.244101 6.670694 6.577843 7.518992 42 H 5.272413 6.494231 2.225720 3.351859 3.511357 43 H 4.670712 6.973357 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149769 0.000000 10 N 15.705006 14.236692 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605618 13 C 3.609086 2.433097 1.453518 4.888176 12.315458 14 C 4.484005 2.892874 2.443153 3.775323 11.368031 15 C 4.972784 3.805774 3.318906 3.609995 10.981113 16 C 5.597739 4.305532 4.239020 4.034926 11.145307 17 C 6.194040 5.264385 5.171964 4.840978 11.401299 18 C 6.469055 5.932649 5.542198 5.118247 11.272077 19 C 5.715801 5.420867 4.766327 5.066557 11.466062 20 C 4.815667 4.329898 3.560371 4.530876 11.476764 21 C 5.798746 4.358208 3.772315 2.408735 9.944350 22 C 7.093828 5.403577 5.045647 1.298928 8.870311 23 C 9.187223 7.245564 7.168484 2.302758 7.767649 24 C 9.313153 7.569955 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820490 10.043439 9.749964 3.742852 4.826564 27 C 13.055955 11.343382 10.981323 4.878061 3.505847 28 C 13.238238 11.693915 11.181095 5.072016 2.591290 29 C 12.208336 10.805628 10.183203 4.219053 3.506930 30 C 10.880798 9.433911 8.845033 2.834874 4.828224 31 C 14.597872 13.098619 12.548920 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348749 14.523536 34 H 5.899910 4.285024 4.496694 4.121342 11.230621 35 H 7.507776 7.015461 6.624487 5.558398 11.031447 36 H 6.055547 4.902425 4.049970 2.562281 9.697846 37 H 10.039425 8.014986 8.054922 3.345665 7.735856 38 H 11.859081 9.958321 9.807018 4.102718 5.627155 39 H 13.963717 12.180894 11.888024 5.843205 3.487289 40 H 12.528796 11.279691 10.551767 4.847800 3.489255 41 H 10.106173 8.806842 8.110798 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952651 12.117699 43 H 4.151312 2.776758 2.082976 5.066569 12.358659 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731662 4.148060 2.692723 1.563602 0.000000 16 C 5.132445 5.062409 3.899586 2.590132 1.480741 17 C 5.867316 5.754834 4.988123 3.820769 2.452039 18 C 6.439256 5.894796 5.303421 4.366665 2.817584 19 C 5.903435 4.977917 4.498849 3.876074 2.431467 20 C 4.958850 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625657 6.179686 3.870165 2.618190 2.687878 23 C 8.501734 8.398490 6.064307 4.790497 4.901879 24 C 8.810603 8.385142 6.021589 4.834084 4.744960 25 C 10.213667 9.657649 7.296268 6.185330 5.978909 26 C 11.294005 10.883957 8.493397 7.339847 7.189668 27 C 12.587100 12.074271 9.690148 8.585293 8.363780 28 C 12.906622 12.178423 9.852169 8.844090 8.515867 29 C 11.981617 11.103539 8.848238 7.919879 7.528603 30 C 10.617397 9.800579 7.522741 6.552122 6.202348 31 C 14.303604 13.513958 11.208098 10.236553 9.871996 32 H 1.080547 3.136106 4.464358 4.894640 5.513937 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197549 5.479518 4.174302 2.767262 2.220008 35 H 7.501004 6.944288 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752455 2.177437 2.208696 37 H 9.265876 9.315644 7.002896 5.730055 5.880676 38 H 11.218138 11.004255 8.612774 7.405085 7.358893 39 H 13.434721 13.015311 10.614147 9.482870 9.297330 40 H 12.413084 11.377955 9.217094 8.392196 7.929530 41 H 9.946230 8.985032 6.792084 5.917252 5.504154 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072444 3.649120 2.647986 22 C 3.121591 4.174627 4.698648 4.621206 3.882739 23 C 4.785888 5.661901 6.402827 6.682506 6.159562 24 C 4.870210 5.629383 6.069198 6.227922 5.781367 25 C 6.118860 6.704860 6.957894 7.136205 6.837809 26 C 7.170683 7.730471 8.093582 8.394619 8.130072 27 C 8.376596 8.835410 9.065515 9.361902 9.187246 28 C 8.673018 9.045939 9.053611 9.244684 9.142633 29 C 7.833382 8.193630 8.059643 8.123910 8.020948 30 C 6.530013 6.990612 6.953351 6.993775 6.790535 31 C 10.033600 10.335262 10.259519 10.452756 10.419140 32 H 5.683717 6.352589 7.050797 6.664120 5.818020 33 H 5.512092 6.108354 5.997770 4.906474 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392222 4.390448 3.713419 2.720270 37 H 5.619688 6.445050 7.273507 7.654811 7.171872 38 H 7.207302 7.828939 8.374265 8.754162 8.438681 39 H 9.226024 9.678044 9.979005 10.341494 10.175447 40 H 8.335856 8.617463 8.306497 8.277396 8.240755 41 H 5.999219 6.448048 6.267618 6.160353 5.941909 42 H 4.300915 5.232547 5.251336 4.240191 2.941507 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049408 9.481287 10.915271 33 H 5.014017 6.460815 8.788440 8.611788 9.788548 34 H 2.958759 3.085241 4.333431 4.716018 6.054141 35 H 4.906554 5.345613 6.812949 6.394509 7.102573 36 H 1.084779 2.124170 4.474046 3.904578 4.934755 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143201 5.894755 4.629099 3.402293 41 H 4.454522 3.723689 4.037669 2.672580 2.142902 42 H 2.760803 4.149636 6.477901 6.206919 7.349206 43 H 3.054659 4.068434 6.032751 6.077619 7.347047 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929154 13.251452 13.649175 12.782022 11.406995 33 H 11.075716 12.195967 12.177654 11.026465 9.778887 34 H 6.963863 8.241718 8.708384 8.008037 6.685916 35 H 8.175135 9.033818 8.953229 7.990007 7.009649 36 H 6.265373 7.323526 7.298479 6.198996 4.910465 37 H 2.912973 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628815 9.735900 9.743112 8.636445 7.371679 43 H 8.471494 9.675030 9.898404 8.962382 7.650839 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099730 5.614554 6.077584 0.000000 35 H 10.073738 8.081556 6.992002 4.187408 0.000000 36 H 8.612410 6.909140 4.890151 3.967739 5.156856 37 H 6.630016 9.733927 9.761039 5.041224 7.628333 38 H 4.579615 11.774445 11.296487 6.840810 8.508409 39 H 2.672859 14.056276 13.178018 9.011591 9.923327 40 H 2.673562 13.262165 11.200376 8.629420 8.180664 41 H 4.594748 10.787897 8.889010 6.301247 6.372931 42 H 11.045037 5.197813 2.576430 4.786305 6.235072 43 H 11.252544 4.795470 3.548612 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544995 0.000000 38 H 6.629240 2.244677 0.000000 39 H 8.327350 4.695985 2.451711 0.000000 40 H 6.507746 6.336549 4.950243 4.296534 0.000000 41 H 4.091410 4.788404 4.289005 4.949190 2.476574 42 H 2.498788 7.480616 8.879410 10.712774 8.882927 43 H 3.189327 6.905925 8.535982 10.559264 9.376699 41 42 43 41 H 0.000000 42 H 6.533390 0.000000 43 H 6.995695 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966260866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000043 0.000035 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. B after Tr= 0.000042 -0.000030 0.000021 Rot= 1.000000 0.000001 -0.000000 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2387 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2111 1810. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 0.000000158 -0.000000431 2 9 0.000000590 0.000001982 -0.000000403 3 9 0.000001429 -0.000000236 0.000000558 4 8 -0.000000606 -0.000000150 -0.000000087 5 1 -0.000000524 -0.000000044 -0.000000244 6 7 0.000000732 -0.000000459 0.000000480 7 7 -0.000000100 -0.000000359 0.000000087 8 7 0.000000291 -0.000000650 0.000000327 9 7 -0.000000183 -0.000000192 0.000000038 10 7 -0.000000492 -0.000000114 0.000000180 11 6 0.000000212 -0.000000177 0.000000111 12 6 0.000000830 -0.000000662 0.000000468 13 6 0.000000252 -0.000000895 0.000000303 14 6 0.000000099 -0.000000075 0.000000083 15 6 0.000000395 0.000000009 0.000000047 16 6 0.000000374 0.000000844 -0.000000161 17 6 0.000000680 0.000001380 -0.000000187 18 6 0.000001321 0.000001293 0.000000115 19 6 0.000001540 0.000000676 0.000000342 20 6 0.000001142 0.000000264 0.000000369 21 6 0.000000031 -0.000000289 0.000000134 22 6 -0.000000316 -0.000000123 -0.000000108 23 6 -0.000001288 0.000000150 -0.000000472 24 6 -0.000000686 -0.000000053 -0.000000280 25 6 -0.000000680 -0.000000103 -0.000000228 26 6 -0.000001117 0.000000059 -0.000000349 27 6 -0.000001087 0.000000066 -0.000000441 28 6 -0.000000528 -0.000000104 -0.000000129 29 6 -0.000000060 -0.000000377 0.000000108 30 6 -0.000000160 -0.000000143 0.000000070 31 6 -0.000000372 -0.000000377 -0.000000475 32 1 -0.000000022 0.000000015 -0.000000002 33 1 0.000001207 -0.000000924 0.000000730 34 1 -0.000000174 0.000000961 -0.000000338 35 1 0.000001587 0.000001591 0.000000058 36 1 0.000000398 -0.000000597 0.000000317 37 1 -0.000001638 0.000000330 -0.000000702 38 1 -0.000001570 0.000000252 -0.000000655 39 1 -0.000001458 0.000000169 -0.000000599 40 1 0.000000380 -0.000000468 0.000000278 41 1 0.000000265 -0.000000395 0.000000225 42 1 0.000000601 -0.000001034 0.000000562 43 1 -0.000000230 -0.000001200 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000040 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -3.09D-11 DEPred=-1.90D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00239 0.00302 0.00330 0.00556 0.00917 Eigenvalues --- 0.01136 0.01539 0.01552 0.01606 0.01827 Eigenvalues --- 0.01882 0.01972 0.02024 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02221 Eigenvalues --- 0.02234 0.02240 0.02287 0.02363 0.02450 Eigenvalues --- 0.02482 0.02538 0.02599 0.02627 0.02889 Eigenvalues --- 0.03572 0.03798 0.04496 0.05300 0.05693 Eigenvalues --- 0.05854 0.05980 0.06604 0.06657 0.07505 Eigenvalues --- 0.08330 0.08524 0.09258 0.10648 0.12549 Eigenvalues --- 0.13209 0.14385 0.15785 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16023 0.16043 0.16091 Eigenvalues --- 0.16863 0.17684 0.19677 0.20578 0.21168 Eigenvalues --- 0.22056 0.22487 0.22890 0.22991 0.24007 Eigenvalues --- 0.24134 0.24322 0.24471 0.24834 0.25019 Eigenvalues --- 0.25694 0.25921 0.26415 0.26975 0.28839 Eigenvalues --- 0.29890 0.30008 0.30764 0.31948 0.32597 Eigenvalues --- 0.33329 0.34315 0.34468 0.34918 0.35015 Eigenvalues --- 0.35245 0.35365 0.35388 0.35465 0.35474 Eigenvalues --- 0.35488 0.35659 0.35798 0.35872 0.36000 Eigenvalues --- 0.36162 0.36410 0.36882 0.41108 0.42709 Eigenvalues --- 0.42844 0.44169 0.45484 0.46195 0.46582 Eigenvalues --- 0.46877 0.47633 0.48445 0.49607 0.49669 Eigenvalues --- 0.51674 0.52072 0.52314 0.53080 0.53387 Eigenvalues --- 0.54998 0.56420 0.57013 0.59334 0.60725 Eigenvalues --- 0.65006 0.67785 1.37714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.28313907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38578490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 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2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 -0.00000 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2.45217 0.00000 0.00000 -0.00000 -0.00000 2.45217 D42 -0.07119 0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31572 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92504 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10408 -0.00000 0.00000 -0.00001 -0.00001 -0.10409 D76 3.01147 0.00000 0.00000 -0.00000 -0.00000 3.01146 D77 1.23212 -0.00000 0.00000 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0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.813801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709339 5.285933 7.306053 2 9 0 -1.132017 7.888778 3.767524 3 9 0 3.824127 9.716025 3.925541 4 8 0 3.137197 5.681918 4.877139 5 1 0 3.382465 5.430044 3.960823 6 7 0 5.340642 7.387220 0.974995 7 7 0 4.515204 5.989803 2.530327 8 7 0 5.004573 7.109604 3.115725 9 7 0 2.011232 7.549455 8.469799 10 7 0 -0.426753 9.364340 15.448258 11 6 0 4.736976 6.207076 1.248171 12 6 0 5.486758 7.928395 2.170740 13 6 0 4.929782 7.268096 4.558640 14 6 0 3.523756 6.994313 5.055541 15 6 0 2.376773 8.047391 4.913043 16 6 0 1.038658 7.524829 4.553916 17 6 0 0.082886 8.355071 4.103159 18 6 0 0.275938 9.786764 4.206039 19 6 0 1.551929 10.216178 4.186387 20 6 0 2.586366 9.399775 4.374146 21 6 0 3.027487 7.622824 6.287176 22 6 0 2.277764 6.933946 7.357450 23 6 0 1.070695 5.488961 8.885069 24 6 0 1.324049 6.746129 9.352990 25 6 0 0.940340 7.292938 10.667591 26 6 0 0.255342 6.518262 11.610250 27 6 0 -0.098443 7.045796 12.839133 28 6 0 0.231075 8.369216 13.147873 29 6 0 0.915444 9.152989 12.215242 30 6 0 1.264215 8.615031 10.988336 31 6 0 -0.133020 8.920119 14.420704 32 1 0 4.453382 5.489542 0.491665 33 1 0 5.923047 8.890420 2.394964 34 1 0 0.834124 6.469444 4.670657 35 1 0 -0.580751 10.405315 4.467117 36 1 0 3.631568 8.428655 6.690250 37 1 0 0.555337 4.676029 9.373828 38 1 0 -0.006975 5.490365 11.388581 39 1 0 -0.628897 6.437783 13.562632 40 1 0 1.170599 10.178771 12.454921 41 1 0 1.794164 9.215695 10.260139 42 1 0 5.267062 8.269160 4.807787 43 1 0 5.591558 6.537601 5.030680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231567 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845208 4.932308 4.201360 0.000000 5 H 3.743084 5.144248 4.308821 0.981443 0.000000 6 N 7.595002 7.067185 4.053254 4.794783 4.071875 7 N 5.583535 6.085053 4.038433 2.738836 1.908598 8 N 5.634109 6.220104 2.973665 2.937338 2.483212 9 N 2.563002 5.666264 5.350785 4.202702 5.167499 10 N 9.353705 11.794669 12.286850 11.747789 12.725957 11 C 6.834692 6.604570 4.507142 4.000561 3.130009 12 C 6.900938 6.808780 3.006542 4.229857 3.724809 13 C 4.674238 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961190 16 C 3.610640 2.337243 3.599310 2.811522 3.198955 17 C 4.724774 1.343901 3.985051 4.132022 4.411718 18 C 5.649974 2.403536 3.559962 5.048459 5.356458 19 C 5.836473 3.577123 2.341170 4.852806 5.129212 20 C 5.127276 4.059246 1.353999 3.791949 4.069813 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042408 4.680726 2.908288 3.875455 23 C 1.715336 6.066327 7.074346 4.513443 5.440216 24 C 2.543732 6.207684 6.672922 4.945028 5.919850 25 C 3.989908 7.229150 7.722876 6.399289 7.376658 26 C 4.707319 8.081548 9.056306 7.371523 8.335277 27 C 6.081132 9.169131 10.097960 8.701889 9.672215 28 C 6.768956 9.491037 9.988760 9.169087 10.147505 29 C 6.299566 8.783750 8.803214 8.416191 9.385197 30 C 4.983998 7.642610 7.592655 7.032634 8.001065 31 C 8.198772 10.749507 11.244596 10.595278 11.573606 32 H 7.348953 6.905379 5.481845 4.582764 3.631179 33 H 7.407190 7.256800 2.725758 4.921040 4.569538 34 H 3.018610 2.587638 4.476115 2.442739 2.842227 35 H 6.285869 2.669510 4.491255 6.025092 6.380967 36 H 3.735088 5.614761 3.055817 3.328113 4.062448 37 H 2.445280 6.678290 8.109894 5.281858 6.153195 38 H 4.433346 8.068371 9.393110 7.233353 8.164773 39 H 6.777823 9.914770 11.110797 9.496978 10.454726 40 H 7.123268 9.274534 8.944589 9.028398 9.979602 41 H 4.916997 7.244121 6.670698 6.577842 7.518991 42 H 5.272417 6.494233 2.225722 3.351859 3.511358 43 H 4.670720 6.973357 3.800990 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149769 0.000000 10 N 15.705005 14.236691 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605617 13 C 3.609086 2.433097 1.453518 4.888176 12.315457 14 C 4.484006 2.892873 2.443153 3.775324 11.368030 15 C 4.972782 3.805771 3.318904 3.609997 10.981114 16 C 5.597738 4.305530 4.239019 4.034928 11.145309 17 C 6.194040 5.264384 5.171964 4.840980 11.401300 18 C 6.469055 5.932647 5.542198 5.118247 11.272077 19 C 5.715801 5.420865 4.766326 5.066556 11.466061 20 C 4.815666 4.329896 3.560369 4.530877 11.476764 21 C 5.798746 4.358207 3.772315 2.408735 9.944350 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578011 2.458231 5.386504 26 C 11.820491 10.043440 9.749966 3.742852 4.826564 27 C 13.055955 11.343383 10.981324 4.878061 3.505847 28 C 13.238238 11.693915 11.181095 5.072015 2.591290 29 C 12.208335 10.805628 10.183201 4.219053 3.506930 30 C 10.880798 9.433910 8.845031 2.834874 4.828224 31 C 14.597871 13.098619 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348749 14.523534 34 H 5.899910 4.285022 4.496694 4.121345 11.230624 35 H 7.507776 7.015459 6.624486 5.558397 11.031446 36 H 6.055547 4.902425 4.049970 2.562280 9.697845 37 H 10.039426 8.014989 8.054926 3.345665 7.735856 38 H 11.859082 9.958323 9.807022 4.102718 5.627155 39 H 13.963718 12.180895 11.888027 5.843205 3.487289 40 H 12.528795 11.279690 10.551764 4.847800 3.489255 41 H 10.106172 8.806840 8.110794 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117697 43 H 4.151312 2.776758 2.082977 5.066569 12.358659 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516172 0.000000 15 C 4.731660 4.148059 2.692723 1.563601 0.000000 16 C 5.132444 5.062409 3.899586 2.590132 1.480741 17 C 5.867315 5.754835 4.988123 3.820769 2.452039 18 C 6.439255 5.894797 5.303421 4.366664 2.817584 19 C 5.903434 4.977918 4.498849 3.876073 2.431467 20 C 4.958848 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064310 4.790498 4.901876 24 C 8.810604 8.385143 6.021591 4.834085 4.744960 25 C 10.213667 9.657649 7.296269 6.185330 5.978909 26 C 11.294005 10.883958 8.493400 7.339848 7.189665 27 C 12.587101 12.074272 9.690151 8.585294 8.363778 28 C 12.906622 12.178422 9.852169 8.844090 8.515868 29 C 11.981617 11.103538 8.848236 7.919879 7.528608 30 C 10.617397 9.800578 7.522739 6.552122 6.202353 31 C 14.303604 13.513958 11.208098 10.236553 9.871998 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197548 5.479519 4.174302 2.767262 2.220008 35 H 7.501003 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730056 5.880673 38 H 11.218139 11.004257 8.612780 7.405087 7.358888 39 H 13.434722 13.015313 10.614151 9.482871 9.297327 40 H 12.413084 11.377952 9.217090 8.392195 7.929537 41 H 9.946230 8.985030 6.792079 5.917251 5.504162 42 H 4.147776 2.668034 1.085340 2.173876 2.900695 43 H 3.891905 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072442 3.649119 2.647986 22 C 3.121590 4.174625 4.698645 4.621204 3.882738 23 C 4.785882 5.661891 6.402817 6.682498 6.159558 24 C 4.870209 5.629379 6.069193 6.227918 5.781365 25 C 6.118861 6.704858 6.957891 7.136202 6.837808 26 C 7.170677 7.730461 8.093569 8.394609 8.130068 27 C 8.376591 8.835402 9.065504 9.361894 9.187242 28 C 8.673019 9.045939 9.053609 9.244682 9.142633 29 C 7.833390 8.193639 8.059650 8.123915 8.020952 30 C 6.530020 6.990621 6.953359 6.993780 6.790539 31 C 10.033602 10.335262 10.259518 10.452755 10.419140 32 H 5.683714 6.352587 7.050796 6.664119 5.818017 33 H 5.512093 6.108355 5.997772 4.906475 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392220 4.390446 3.713417 2.720269 37 H 5.619680 6.445038 7.273494 7.654802 7.171867 38 H 7.207290 7.828920 8.374246 8.754147 8.438673 39 H 9.226016 9.678030 9.978990 10.341482 10.175441 40 H 8.335868 8.617479 8.306512 8.277407 8.240762 41 H 5.999233 6.448066 6.267635 6.160366 5.941918 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014018 6.460816 8.788442 8.611789 9.788548 34 H 2.958760 3.085241 4.333425 4.716018 6.054142 35 H 4.906552 5.345609 6.812937 6.394503 7.102569 36 H 1.084779 2.124170 4.474048 3.904578 4.934755 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454521 3.723689 4.037669 2.672580 2.142902 42 H 2.760804 4.149636 6.477904 6.206920 7.349206 43 H 3.054660 4.068436 6.032758 6.077622 7.347049 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649175 12.782022 11.406996 33 H 11.075717 12.195968 12.177654 11.026463 9.778885 34 H 6.963858 8.241714 8.708386 8.008045 6.685924 35 H 8.175120 9.033805 8.953227 7.990016 7.009658 36 H 6.265374 7.323527 7.298478 6.198994 4.910462 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628818 9.735902 9.743111 8.636441 7.371675 43 H 8.471501 9.675035 9.898405 8.962378 7.650835 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464593 4.165145 0.000000 34 H 10.099732 5.614553 6.077585 0.000000 35 H 10.073737 8.081555 6.992003 4.187408 0.000000 36 H 8.612409 6.909140 4.890151 3.967739 5.156853 37 H 6.630015 9.733928 9.761042 5.041217 7.628318 38 H 4.579614 11.774445 11.296490 6.840800 8.508385 39 H 2.672859 14.056276 13.178020 9.011584 9.923307 40 H 2.673562 13.262165 11.200373 8.629431 8.180682 41 H 4.594748 10.787897 8.889007 6.301260 6.372952 42 H 11.045036 5.197813 2.576430 4.786306 6.235073 43 H 11.252544 4.795470 3.548611 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629243 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507743 6.336549 4.950243 4.296534 0.000000 41 H 4.091405 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879415 10.712777 8.882921 43 H 3.189329 6.905932 8.535993 10.559272 9.376692 41 42 43 41 H 0.000000 42 H 6.533383 0.000000 43 H 6.995687 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968332160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000009 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3124 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3313 1215. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001055 0.000000123 -0.000000438 2 9 0.000000596 0.000001945 -0.000000411 3 9 0.000001177 -0.000000307 0.000000639 4 8 -0.000000553 -0.000000149 -0.000000238 5 1 -0.000000558 -0.000000073 -0.000000097 6 7 0.000000747 -0.000000465 0.000000335 7 7 -0.000000059 -0.000000295 0.000000035 8 7 0.000000351 -0.000000673 0.000000318 9 7 -0.000000254 -0.000000187 -0.000000039 10 7 -0.000000377 -0.000000311 -0.000000238 11 6 0.000000160 -0.000000262 0.000000169 12 6 0.000000804 -0.000000683 0.000000618 13 6 0.000000141 -0.000000794 0.000000354 14 6 0.000000039 -0.000000361 0.000000094 15 6 0.000000521 0.000000394 0.000000154 16 6 0.000000245 0.000000869 -0.000000205 17 6 0.000000671 0.000001422 -0.000000185 18 6 0.000001356 0.000001197 0.000000065 19 6 0.000001633 0.000000673 0.000000337 20 6 0.000001267 0.000000330 0.000000269 21 6 0.000000146 -0.000000306 0.000000195 22 6 -0.000000391 -0.000000128 -0.000000098 23 6 -0.000001190 0.000000192 -0.000000490 24 6 -0.000000712 -0.000000021 -0.000000255 25 6 -0.000000655 -0.000000031 -0.000000226 26 6 -0.000001101 0.000000080 -0.000000462 27 6 -0.000001055 0.000000103 -0.000000365 28 6 -0.000000556 -0.000000162 -0.000000090 29 6 -0.000000103 -0.000000300 0.000000116 30 6 -0.000000145 -0.000000319 -0.000000004 31 6 -0.000000499 -0.000000137 -0.000000004 32 1 -0.000000026 0.000000034 -0.000000036 33 1 0.000001217 -0.000000922 0.000000735 34 1 -0.000000188 0.000000894 -0.000000380 35 1 0.000001571 0.000001626 0.000000090 36 1 0.000000393 -0.000000591 0.000000333 37 1 -0.000001612 0.000000295 -0.000000700 38 1 -0.000001523 0.000000210 -0.000000632 39 1 -0.000001423 0.000000147 -0.000000575 40 1 0.000000343 -0.000000454 0.000000263 41 1 0.000000238 -0.000000366 0.000000197 42 1 0.000000613 -0.000001017 0.000000546 43 1 -0.000000193 -0.000001222 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000043 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -4.55D-13 DEPred=-3.81D-12 R= 1.19D-01 Trust test= 1.19D-01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00239 0.00302 0.00330 0.00556 0.00917 Eigenvalues --- 0.01136 0.01539 0.01552 0.01606 0.01827 Eigenvalues --- 0.01882 0.01972 0.02024 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02221 Eigenvalues --- 0.02234 0.02240 0.02287 0.02363 0.02450 Eigenvalues --- 0.02482 0.02538 0.02599 0.02627 0.02889 Eigenvalues --- 0.03572 0.03798 0.04496 0.05300 0.05693 Eigenvalues --- 0.05854 0.05980 0.06604 0.06657 0.07505 Eigenvalues --- 0.08330 0.08524 0.09258 0.10648 0.12549 Eigenvalues --- 0.13209 0.14385 0.15785 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16023 0.16043 0.16091 Eigenvalues --- 0.16863 0.17684 0.19677 0.20578 0.21168 Eigenvalues --- 0.22056 0.22487 0.22890 0.22991 0.24007 Eigenvalues --- 0.24134 0.24322 0.24471 0.24834 0.25019 Eigenvalues --- 0.25694 0.25921 0.26415 0.26975 0.28839 Eigenvalues --- 0.29890 0.30008 0.30764 0.31948 0.32597 Eigenvalues --- 0.33329 0.34315 0.34468 0.34918 0.35015 Eigenvalues --- 0.35245 0.35365 0.35388 0.35465 0.35474 Eigenvalues --- 0.35488 0.35659 0.35798 0.35872 0.36000 Eigenvalues --- 0.36162 0.36410 0.36882 0.41108 0.42709 Eigenvalues --- 0.42844 0.44169 0.45484 0.46195 0.46582 Eigenvalues --- 0.46877 0.47633 0.48445 0.49607 0.49669 Eigenvalues --- 0.51674 0.52072 0.52314 0.53080 0.53387 Eigenvalues --- 0.54998 0.56420 0.57013 0.59334 0.60725 Eigenvalues --- 0.65006 0.67785 1.37714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.50729105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38578500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 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2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000020 0.000004 NO Predicted change in Energy=-9.647139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709337 5.285932 7.306052 2 9 0 -1.132013 7.888799 3.767520 3 9 0 3.824140 9.716024 3.925548 4 8 0 3.137188 5.681918 4.877137 5 1 0 3.382456 5.430043 3.960822 6 7 0 5.340639 7.387215 0.974996 7 7 0 4.515198 5.989798 2.530326 8 7 0 5.004571 7.109596 3.115725 9 7 0 2.011232 7.549454 8.469799 10 7 0 -0.426762 9.364338 15.448256 11 6 0 4.736969 6.207073 1.248170 12 6 0 5.486759 7.928387 2.170741 13 6 0 4.929781 7.268087 4.558640 14 6 0 3.523754 6.994311 5.055541 15 6 0 2.376776 8.047395 4.913045 16 6 0 1.038659 7.524839 4.553916 17 6 0 0.082892 8.355086 4.103157 18 6 0 0.275950 9.786778 4.206038 19 6 0 1.551944 10.216186 4.186388 20 6 0 2.586376 9.399779 4.374149 21 6 0 3.027488 7.622823 6.287176 22 6 0 2.277763 6.933945 7.357449 23 6 0 1.070694 5.488960 8.885069 24 6 0 1.324049 6.746127 9.352991 25 6 0 0.940340 7.292937 10.667591 26 6 0 0.255373 6.518249 11.610264 27 6 0 -0.098414 7.045784 12.839146 28 6 0 0.231070 8.369215 13.147872 29 6 0 0.915410 9.152998 12.215228 30 6 0 1.264183 8.615040 10.988323 31 6 0 -0.133027 8.920118 14.420703 32 1 0 4.453371 5.489542 0.491663 33 1 0 5.923051 8.890411 2.394966 34 1 0 0.834120 6.469455 4.670655 35 1 0 -0.580736 10.405334 4.467116 36 1 0 3.631573 8.428650 6.690251 37 1 0 0.555335 4.676028 9.373826 38 1 0 -0.006915 5.490342 11.388607 39 1 0 -0.628844 6.437761 13.562655 40 1 0 1.170540 10.178789 12.454897 41 1 0 1.794109 9.215713 10.260116 42 1 0 5.267068 8.269149 4.807788 43 1 0 5.591554 6.537587 5.030679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231577 0.000000 3 F 5.960361 5.284617 0.000000 4 O 2.845205 4.932307 4.201361 0.000000 5 H 3.743081 5.144247 4.308823 0.981443 0.000000 6 N 7.595000 7.067178 4.053256 4.794783 4.071875 7 N 5.583533 6.085051 4.038436 2.738836 1.908599 8 N 5.634106 6.220101 2.973667 2.937338 2.483213 9 N 2.563002 5.666267 5.350783 4.202700 5.167498 10 N 9.353705 11.794668 12.286848 11.747787 12.725956 11 C 6.834690 6.604565 4.507144 4.000561 3.130010 12 C 6.900935 6.808775 3.006542 4.229856 3.724809 13 C 4.674234 6.144632 2.759645 2.414697 2.475885 14 C 3.357896 4.912767 2.962235 1.379723 1.914500 15 C 3.714517 3.694453 2.419573 2.484954 2.961191 16 C 3.610647 2.337243 3.599311 2.811522 3.198955 17 C 4.724783 1.343901 3.985051 4.132021 4.411718 18 C 5.649982 2.403536 3.559962 5.048458 5.356458 19 C 5.836479 3.577123 2.341170 4.852806 5.129212 20 C 5.127279 4.059246 1.353998 3.791950 4.069814 21 C 2.869963 4.870407 3.254755 2.401532 3.216552 22 C 1.744046 5.042412 4.680725 2.908287 3.875454 23 C 1.715336 6.066338 7.074346 4.513440 5.440213 24 C 2.543732 6.207691 6.672921 4.945026 5.919848 25 C 3.989908 7.229155 7.722875 6.399287 7.376656 26 C 4.707319 8.081577 9.056308 7.371520 8.335274 27 C 6.081132 9.169155 10.097961 8.701886 9.672213 28 C 6.768956 9.491038 9.988758 9.169086 10.147504 29 C 6.299566 8.783730 8.803209 8.416191 9.385197 30 C 4.983998 7.642590 7.592649 7.032634 8.001065 31 C 8.198772 10.749507 11.244594 10.595276 11.573605 32 H 7.348951 6.905374 5.481848 4.582765 3.631180 33 H 7.407187 7.256795 2.725757 4.921040 4.569538 34 H 3.018617 2.587638 4.476115 2.442738 2.842227 35 H 6.285878 2.669512 4.491255 6.025092 6.380967 36 H 3.735087 5.614762 3.055813 3.328113 4.062448 37 H 2.445280 6.678302 8.109893 5.281855 6.153191 38 H 4.433346 8.068420 9.393115 7.233348 8.164769 39 H 6.777823 9.914806 11.110801 9.496974 10.454722 40 H 7.123268 9.274499 8.944581 9.028399 9.979602 41 H 4.916997 7.244081 6.670688 6.577844 7.518992 42 H 5.272414 6.494233 2.225721 3.351859 3.511358 43 H 4.670714 6.973356 3.800990 2.603777 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149769 0.000000 10 N 15.705005 14.236692 13.662889 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320616 2.198035 1.340119 7.204236 14.605618 13 C 3.609086 2.433097 1.453518 4.888176 12.315460 14 C 4.484005 2.892874 2.443153 3.775323 11.368031 15 C 4.972782 3.805773 3.318905 3.609996 10.981113 16 C 5.597735 4.305530 4.239018 4.034929 11.145307 17 C 6.194035 5.264382 5.171962 4.840982 11.401299 18 C 6.469050 5.932646 5.542196 5.118250 11.272077 19 C 5.715797 5.420865 4.766325 5.066559 11.466063 20 C 4.815664 4.329897 3.560370 4.530877 11.476763 21 C 5.798745 4.358208 3.772315 2.408735 9.944350 22 C 7.093827 5.403578 5.045647 1.298928 8.870311 23 C 9.187223 7.245564 7.168484 2.302758 7.767648 24 C 9.313152 7.569955 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820489 10.043438 9.749962 3.742852 4.826564 27 C 13.055954 11.343381 10.981322 4.878061 3.505847 28 C 13.238238 11.693915 11.181096 5.072016 2.591289 29 C 12.208336 10.805630 10.183206 4.219054 3.506930 30 C 10.880798 9.433912 8.845035 2.834875 4.828224 31 C 14.597871 13.098619 12.548921 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348748 14.523536 34 H 5.899907 4.285022 4.496693 4.121345 11.230621 35 H 7.507771 7.015458 6.624484 5.558401 11.031446 36 H 6.055547 4.902425 4.049971 2.562281 9.697847 37 H 10.039424 8.014986 8.054923 3.345665 7.735856 38 H 11.859079 9.958318 9.807015 4.102718 5.627154 39 H 13.963716 12.180892 11.888022 5.843205 3.487289 40 H 12.528797 11.279694 10.551771 4.847800 3.489255 41 H 10.106174 8.806845 8.110802 2.455361 5.645454 42 H 3.933640 3.308714 2.067981 4.952651 12.117701 43 H 4.151312 2.776757 2.082976 5.066570 12.358663 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148058 2.692724 1.563602 0.000000 16 C 5.132442 5.062407 3.899586 2.590132 1.480741 17 C 5.867312 5.754831 4.988123 3.820769 2.452039 18 C 6.439252 5.894792 5.303421 4.366664 2.817584 19 C 5.903431 4.977914 4.498849 3.876073 2.431467 20 C 4.958847 3.928386 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594686 1.469092 1.578584 22 C 6.625657 6.179685 3.870166 2.618190 2.687878 23 C 8.501734 8.398489 6.064308 4.790497 4.901878 24 C 8.810603 8.385142 6.021590 4.834084 4.744961 25 C 10.213667 9.657649 7.296269 6.185330 5.978909 26 C 11.294004 10.883955 8.493394 7.339846 7.189672 27 C 12.587100 12.074270 9.690146 8.585293 8.363783 28 C 12.906622 12.178423 9.852171 8.844091 8.515867 29 C 11.981617 11.103541 8.848243 7.919880 7.528601 30 C 10.617397 9.800581 7.522746 6.552123 6.202345 31 C 14.303604 13.513959 11.208100 10.236553 9.871996 32 H 1.080547 3.136106 4.464358 4.894641 5.513935 33 H 3.149958 1.079869 2.880973 4.053453 4.430290 34 H 5.197546 5.479516 4.174302 2.767263 2.220008 35 H 7.500999 6.944285 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752457 2.177437 2.208695 37 H 9.265876 9.315643 7.002897 5.730055 5.880675 38 H 11.218137 11.004252 8.612769 7.405084 7.358900 39 H 13.434720 13.015309 10.614143 9.482869 9.297335 40 H 12.413085 11.377957 9.217101 8.392198 7.929526 41 H 9.946231 8.985035 6.792092 5.917254 5.504147 42 H 4.147776 2.668033 1.085340 2.173876 2.900697 43 H 3.891905 3.181910 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647986 22 C 3.121592 4.174629 4.698649 4.621207 3.882739 23 C 4.785887 5.661900 6.402826 6.682505 6.159561 24 C 4.870212 5.629385 6.069200 6.227923 5.781367 25 C 6.118862 6.704862 6.957897 7.136207 6.837809 26 C 7.170691 7.730484 8.093594 8.394628 8.130077 27 C 8.376602 8.835420 9.065525 9.361910 9.187250 28 C 8.673019 9.045940 9.053612 9.244685 9.142633 29 C 7.833377 8.193623 8.059634 8.123904 8.020945 30 C 6.530007 6.990603 6.953341 6.993768 6.790530 31 C 10.033600 10.335262 10.259519 10.452757 10.419140 32 H 5.683713 6.352584 7.050792 6.664116 5.818017 33 H 5.512090 6.108351 5.997767 4.906471 3.912802 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392221 4.390447 3.713418 2.720268 37 H 5.619686 6.445047 7.273504 7.654809 7.171871 38 H 7.207316 7.828960 8.374286 8.754176 8.438689 39 H 9.226034 9.678059 9.979021 10.341505 10.175453 40 H 8.335847 8.617449 8.306481 8.277385 8.240749 41 H 5.999207 6.448030 6.267598 6.160338 5.941900 42 H 4.300917 5.232549 5.251338 4.240193 2.941509 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476427 5.511644 4.953710 3.761970 2.419841 30 C 5.118058 4.127549 3.772729 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049407 9.481287 10.915271 33 H 5.014017 6.460815 8.788439 8.611787 9.788547 34 H 2.958760 3.085242 4.333430 4.716020 6.054143 35 H 4.906553 5.345613 6.812948 6.394511 7.102575 36 H 1.084779 2.124170 4.474047 3.904578 4.934756 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307112 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929791 6.143202 5.894755 4.629098 3.402293 41 H 4.454523 3.723689 4.037669 2.672581 2.142902 42 H 2.760805 4.149636 6.477902 6.206920 7.349207 43 H 3.054661 4.068435 6.032753 6.077620 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649175 12.782021 11.406995 33 H 11.075714 12.195966 12.177655 11.026467 9.778888 34 H 6.963871 8.241724 8.708384 8.008033 6.685911 35 H 8.175149 9.033830 8.953230 7.989996 7.009637 36 H 6.265372 7.323525 7.298480 6.198999 4.910468 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628813 9.735898 9.743114 8.636451 7.371684 43 H 8.471490 9.675027 9.898407 8.962390 7.650847 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099730 5.614551 6.077583 0.000000 35 H 10.073738 8.081551 6.991998 4.187408 0.000000 36 H 8.612411 6.909140 4.890150 3.967739 5.156854 37 H 6.630015 9.733926 9.761039 5.041222 7.628329 38 H 4.579614 11.774445 11.296483 6.840824 8.508434 39 H 2.672859 14.056275 13.178016 9.011600 9.923346 40 H 2.673562 13.262164 11.200379 8.629412 8.180644 41 H 4.594748 10.787897 8.889014 6.301237 6.372906 42 H 11.045040 5.197813 2.576430 4.786306 6.235074 43 H 11.252547 4.795470 3.548613 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629238 2.244677 0.000000 39 H 8.327348 4.695985 2.451711 0.000000 40 H 6.507750 6.336549 4.950243 4.296534 0.000000 41 H 4.091415 4.788404 4.289005 4.949190 2.476573 42 H 2.498790 7.480618 8.879405 10.712770 8.882935 43 H 3.189330 6.905927 8.535972 10.559258 9.376712 41 42 43 41 H 0.000000 42 H 6.533399 0.000000 43 H 6.995710 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637211 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967539823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000021 0.000018 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2782 121. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001076 0.000000153 -0.000000417 2 9 0.000000556 0.000001984 -0.000000422 3 9 0.000001676 -0.000000151 0.000000448 4 8 -0.000000512 0.000000022 -0.000000127 5 1 -0.000000508 -0.000000057 -0.000000267 6 7 0.000000737 -0.000000412 0.000000556 7 7 -0.000000144 -0.000000391 0.000000116 8 7 0.000000342 -0.000000597 0.000000412 9 7 -0.000000209 -0.000000171 -0.000000084 10 7 -0.000000479 -0.000000120 0.000000152 11 6 0.000000265 -0.000000140 0.000000087 12 6 0.000000802 -0.000000726 0.000000248 13 6 0.000000183 -0.000000892 0.000000317 14 6 -0.000000153 -0.000000258 0.000000191 15 6 0.000000459 0.000000021 0.000000003 16 6 0.000000335 0.000000928 -0.000000157 17 6 0.000000899 0.000001263 -0.000000100 18 6 0.000001368 0.000001354 0.000000139 19 6 0.000001330 0.000000868 0.000000318 20 6 0.000000898 -0.000000081 0.000000538 21 6 0.000000110 -0.000000251 0.000000017 22 6 -0.000000308 -0.000000119 -0.000000078 23 6 -0.000001219 0.000000098 -0.000000543 24 6 -0.000000728 -0.000000008 -0.000000201 25 6 -0.000000657 -0.000000094 -0.000000211 26 6 -0.000001209 0.000000083 -0.000000461 27 6 -0.000001147 -0.000000105 -0.000000454 28 6 -0.000000494 -0.000000148 -0.000000232 29 6 0.000000060 -0.000000262 -0.000000018 30 6 -0.000000053 -0.000000225 0.000000081 31 6 -0.000000469 -0.000000255 -0.000000152 32 1 -0.000000021 0.000000011 0.000000023 33 1 0.000001208 -0.000000944 0.000000770 34 1 -0.000000161 0.000001042 -0.000000362 35 1 0.000001617 0.000001537 0.000000023 36 1 0.000000392 -0.000000645 0.000000368 37 1 -0.000001646 0.000000330 -0.000000678 38 1 -0.000001612 0.000000281 -0.000000664 39 1 -0.000001502 0.000000186 -0.000000586 40 1 0.000000410 -0.000000465 0.000000318 41 1 0.000000281 -0.000000406 0.000000232 42 1 0.000000584 -0.000001036 0.000000545 43 1 -0.000000202 -0.000001200 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000653 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 0.000000092 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.14D-11 DEPred=-9.65D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00239 0.00302 0.00330 0.00556 0.00917 Eigenvalues --- 0.01136 0.01539 0.01552 0.01606 0.01827 Eigenvalues --- 0.01882 0.01972 0.02024 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02221 Eigenvalues --- 0.02234 0.02240 0.02287 0.02363 0.02450 Eigenvalues --- 0.02482 0.02538 0.02599 0.02627 0.02889 Eigenvalues --- 0.03572 0.03798 0.04496 0.05300 0.05693 Eigenvalues --- 0.05854 0.05980 0.06604 0.06657 0.07505 Eigenvalues --- 0.08330 0.08524 0.09258 0.10648 0.12549 Eigenvalues --- 0.13209 0.14385 0.15785 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16023 0.16043 0.16091 Eigenvalues --- 0.16863 0.17684 0.19677 0.20578 0.21168 Eigenvalues --- 0.22056 0.22487 0.22890 0.22991 0.24007 Eigenvalues --- 0.24134 0.24322 0.24471 0.24834 0.25019 Eigenvalues --- 0.25694 0.25921 0.26415 0.26975 0.28839 Eigenvalues --- 0.29890 0.30008 0.30764 0.31948 0.32597 Eigenvalues --- 0.33329 0.34315 0.34468 0.34918 0.35015 Eigenvalues --- 0.35245 0.35365 0.35388 0.35465 0.35474 Eigenvalues --- 0.35488 0.35659 0.35798 0.35872 0.36000 Eigenvalues --- 0.36162 0.36410 0.36882 0.41108 0.42709 Eigenvalues --- 0.42844 0.44169 0.45484 0.46195 0.46582 Eigenvalues --- 0.46877 0.47633 0.48445 0.49607 0.49669 Eigenvalues --- 0.51674 0.52072 0.52314 0.53080 0.53387 Eigenvalues --- 0.54998 0.56420 0.57013 0.59334 0.60725 Eigenvalues --- 0.65006 0.67785 1.37714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.91391379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38578500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 -0.00000 0.00000 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2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12701 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13852 -0.00000 0.00000 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2.45216 0.00000 0.00000 0.00001 0.00001 2.45217 D42 -0.07120 0.00000 0.00000 0.00000 0.00000 -0.07119 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00001 -0.00001 -2.86459 D48 0.29112 0.00000 0.00000 -0.00000 -0.00000 0.29111 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00001 -0.00001 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00001 0.00001 0.05475 D54 3.05489 0.00000 0.00000 0.00001 0.00001 3.05490 D55 -2.49650 -0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00001 0.00001 1.21947 D58 -2.06358 0.00000 0.00000 0.00001 0.00001 -2.06357 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31572 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92504 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75120 0.00000 0.00000 -0.00001 -0.00001 2.75119 D74 -0.24384 0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10408 -0.00000 0.00000 -0.00000 -0.00000 -0.10409 D76 3.01147 0.00000 0.00000 0.00000 0.00000 3.01147 D77 1.23212 -0.00000 0.00000 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0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00001 0.00001 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.528004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709355 5.285929 7.306058 2 9 0 -1.132025 7.888749 3.767536 3 9 0 3.824106 9.716028 3.925527 4 8 0 3.137209 5.681919 4.877139 5 1 0 3.382480 5.430046 3.960824 6 7 0 5.340643 7.387226 0.974993 7 7 0 4.515214 5.989808 2.530329 8 7 0 5.004574 7.109614 3.115724 9 7 0 2.011232 7.549457 8.469798 10 7 0 -0.426749 9.364343 15.448258 11 6 0 4.736986 6.207078 1.248173 12 6 0 5.486755 7.928405 2.170735 13 6 0 4.929782 7.268110 4.558637 14 6 0 3.523758 6.994316 5.055540 15 6 0 2.376769 8.047387 4.913042 16 6 0 1.038656 7.524815 4.553920 17 6 0 0.082877 8.355050 4.103166 18 6 0 0.275919 9.786745 4.206045 19 6 0 1.551908 10.216168 4.186387 20 6 0 2.586350 9.399771 4.374141 21 6 0 3.027488 7.622826 6.287174 22 6 0 2.277769 6.933946 7.357450 23 6 0 1.070708 5.488959 8.885073 24 6 0 1.324053 6.746129 9.352991 25 6 0 0.940341 7.292940 10.667590 26 6 0 0.255289 6.518283 11.610226 27 6 0 -0.098494 7.045818 12.839109 28 6 0 0.231077 8.369219 13.147872 29 6 0 0.915499 9.152973 12.215263 30 6 0 1.264268 8.615014 10.988357 31 6 0 -0.133017 8.920122 14.420704 32 1 0 4.453397 5.489540 0.491669 33 1 0 5.923037 8.890434 2.394957 34 1 0 0.834130 6.469428 4.670663 35 1 0 -0.580774 10.405290 4.467125 36 1 0 3.631564 8.428661 6.690247 37 1 0 0.555359 4.676023 9.373836 38 1 0 -0.007074 5.490403 11.388537 39 1 0 -0.628990 6.437820 13.562590 40 1 0 1.170695 10.178741 12.454960 41 1 0 1.794257 9.215664 10.260177 42 1 0 5.267053 8.269178 4.807781 43 1 0 5.591565 6.537622 5.030680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960364 5.284614 0.000000 4 O 2.845211 4.932309 4.201360 0.000000 5 H 3.743088 5.144252 4.308819 0.981443 0.000000 6 N 7.595005 7.067196 4.053252 4.794782 4.071872 7 N 5.583537 6.085061 4.038431 2.738834 1.908595 8 N 5.634111 6.220109 2.973664 2.937337 2.483211 9 N 2.563002 5.666255 5.350788 4.202704 5.167501 10 N 9.353706 11.794662 12.286854 11.747791 12.725960 11 C 6.834694 6.604581 4.507139 4.000559 3.130007 12 C 6.900940 6.808787 3.006541 4.229856 3.724807 13 C 4.674239 6.144634 2.759646 2.414697 2.475884 14 C 3.357898 4.912767 2.962238 1.379722 1.914498 15 C 3.714515 3.694453 2.419573 2.484954 2.961190 16 C 3.610639 2.337243 3.599309 2.811522 3.198957 17 C 4.724770 1.343901 3.985049 4.132022 4.411722 18 C 5.649970 2.403536 3.559961 5.048459 5.356461 19 C 5.836471 3.577122 2.341170 4.852806 5.129214 20 C 5.127276 4.059245 1.353999 3.791949 4.069812 21 C 2.869963 4.870404 3.254761 2.401533 3.216553 22 C 1.744046 5.042403 4.680730 2.908290 3.875457 23 C 1.715336 6.066317 7.074349 4.513446 5.440220 24 C 2.543733 6.207672 6.672925 4.945031 5.919853 25 C 3.989909 7.229137 7.722879 6.399292 7.376660 26 C 4.707320 8.081497 9.056303 7.371528 8.335282 27 C 6.081133 9.169086 10.097958 8.701894 9.672220 28 C 6.768956 9.491027 9.988763 9.169089 10.147508 29 C 6.299566 8.783775 8.803224 8.416191 9.385198 30 C 4.983998 7.642639 7.592665 7.032634 8.001066 31 C 8.198773 10.749499 11.244600 10.595280 11.573609 32 H 7.348954 6.905392 5.481842 4.582762 3.631176 33 H 7.407192 7.256806 2.725758 4.921040 4.569536 34 H 3.018609 2.587639 4.476113 2.442739 2.842230 35 H 6.285864 2.669509 4.491256 6.025092 6.380969 36 H 3.735087 5.614760 3.055824 3.328114 4.062448 37 H 2.445280 6.678283 8.109897 5.281861 6.153199 38 H 4.433348 8.068285 9.393102 7.233360 8.164780 39 H 6.777824 9.914702 11.110792 9.496984 10.454732 40 H 7.123268 9.274584 8.944603 9.028397 9.979601 41 H 4.916996 7.244184 6.670715 6.577839 7.518989 42 H 5.272417 6.494231 2.225723 3.351859 3.511357 43 H 4.670721 6.973359 3.800991 2.603779 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631721 6.149769 0.000000 10 N 15.705006 14.236691 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436156 12 C 1.320615 2.198035 1.340119 7.204238 14.605617 13 C 3.609086 2.433096 1.453518 4.888175 12.315455 14 C 4.484007 2.892873 2.443153 3.775324 11.368030 15 C 4.972785 3.805772 3.318905 3.609995 10.981114 16 C 5.597744 4.305534 4.239022 4.034923 11.145307 17 C 6.194050 5.264390 5.171968 4.840972 11.401294 18 C 6.469066 5.932654 5.542202 5.118237 11.272068 19 C 5.715810 5.420870 4.766330 5.066550 11.466055 20 C 4.815670 4.329898 3.560371 4.530875 11.476762 21 C 5.798747 4.358207 3.772315 2.408735 9.944349 22 C 7.093830 5.403578 5.045648 1.298928 8.870311 23 C 9.187227 7.245567 7.168488 2.302758 7.767649 24 C 9.313155 7.569957 7.251335 1.377527 6.860950 25 C 10.645092 8.982922 8.578011 2.458231 5.386505 26 C 11.820494 10.043444 9.749972 3.742853 4.826564 27 C 13.055957 11.343386 10.981329 4.878061 3.505848 28 C 13.238238 11.693915 11.181094 5.072015 2.591290 29 C 12.208335 10.805624 10.183195 4.219053 3.506931 30 C 10.880797 9.433907 8.845025 2.834873 4.828224 31 C 14.597872 13.098618 12.548918 6.472234 1.157359 32 H 2.149889 2.100053 3.132747 8.594065 16.202761 33 H 2.148282 3.227061 2.129413 7.348750 14.523533 34 H 5.899914 4.285026 4.496696 4.121342 11.230624 35 H 7.507787 7.015465 6.624490 5.558387 11.031436 36 H 6.055549 4.902424 4.049970 2.562279 9.697843 37 H 10.039429 8.014990 8.054927 3.345665 7.735857 38 H 11.859086 9.958331 9.807033 4.102719 5.627155 39 H 13.963721 12.180901 11.888035 5.843205 3.487289 40 H 12.528794 11.279684 10.551754 4.847799 3.489255 41 H 10.106170 8.806833 8.110782 2.455358 5.645455 42 H 3.933640 3.308713 2.067981 4.952649 12.117694 43 H 4.151312 2.776758 2.082976 5.066569 12.358656 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612198 1.516172 0.000000 15 C 4.731662 4.148061 2.692722 1.563601 0.000000 16 C 5.132449 5.062414 3.899587 2.590132 1.480741 17 C 5.867325 5.754842 4.988124 3.820769 2.452039 18 C 6.439265 5.894804 5.303421 4.366664 2.817584 19 C 5.903442 4.977924 4.498850 3.876074 2.431467 20 C 4.958851 3.928392 3.173278 2.670066 1.470810 21 C 5.506202 4.804835 2.594684 1.469092 1.578584 22 C 6.625659 6.179688 3.870166 2.618191 2.687877 23 C 8.501737 8.398494 6.064312 4.790499 4.901875 24 C 8.810605 8.385145 6.021592 4.834085 4.744958 25 C 10.213668 9.657651 7.296269 6.185331 5.978907 26 C 11.294007 10.883963 8.493410 7.339850 7.189653 27 C 12.587103 12.074277 9.690159 8.585296 8.363767 28 C 12.906622 12.178423 9.852168 8.844090 8.515867 29 C 11.981616 11.103534 8.848225 7.919877 7.528616 30 C 10.617396 9.800575 7.522727 6.552119 6.202363 31 C 14.303605 13.513958 11.208096 10.236553 9.871997 32 H 1.080547 3.136106 4.464358 4.894640 5.513937 33 H 3.149958 1.079869 2.880973 4.053456 4.430293 34 H 5.197552 5.479522 4.174302 2.767262 2.220008 35 H 7.501013 6.944297 6.341647 5.369186 3.808622 36 H 5.981100 4.911005 2.752455 2.177437 2.208697 37 H 9.265880 9.315648 7.002901 5.730057 5.880673 38 H 11.218142 11.004266 8.612799 7.405091 7.358866 39 H 13.434724 13.015319 10.614165 9.482874 9.297310 40 H 12.413083 11.377946 9.217072 8.392191 7.929553 41 H 9.946228 8.985023 6.792056 5.917246 5.504184 42 H 4.147776 2.668034 1.085340 2.173876 2.900692 43 H 3.891905 3.181909 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437855 2.726215 2.348637 1.331099 0.000000 21 C 2.639929 3.738552 4.072440 3.649118 2.647986 22 C 3.121587 4.174620 4.698640 4.621201 3.882737 23 C 4.785877 5.661883 6.402809 6.682492 6.159556 24 C 4.870203 5.629369 6.069182 6.227911 5.781362 25 C 6.118855 6.704847 6.957879 7.136193 6.837805 26 C 7.170650 7.730419 8.093526 8.394578 8.130052 27 C 8.376568 8.835365 9.065465 9.361866 9.187228 28 C 8.673016 9.045931 9.053599 9.244675 9.142631 29 C 7.833405 8.193659 8.059671 8.123930 8.020963 30 C 6.530039 6.990645 6.953383 6.993798 6.790551 31 C 10.033599 10.335255 10.259509 10.452748 10.419138 32 H 5.683721 6.352598 7.050807 6.664127 5.818021 33 H 5.512097 6.108362 5.997778 4.906482 3.912809 34 H 1.081342 2.107606 3.395888 3.845489 3.427114 35 H 3.305635 2.185493 1.088432 2.159377 3.324212 36 H 3.479081 4.392219 4.390445 3.713417 2.720271 37 H 5.619678 6.445032 7.273488 7.654798 7.171867 38 H 7.207244 7.828852 8.374176 8.754098 8.438647 39 H 9.225982 9.677976 9.978933 10.341441 10.175420 40 H 8.335897 8.617520 8.306556 8.277440 8.240783 41 H 5.999272 6.448120 6.267694 6.160410 5.941946 42 H 4.300914 5.232546 5.251334 4.240189 2.941505 43 H 4.683036 5.874433 6.284338 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365141 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419865 28 C 7.446219 6.306975 5.212709 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623069 5.703596 4.229147 32 H 6.338139 7.345653 9.049410 9.481289 10.915272 33 H 5.014019 6.460817 8.788443 8.611790 9.788549 34 H 2.958759 3.085239 4.333422 4.716013 6.054138 35 H 4.906550 5.345604 6.812927 6.394490 7.102554 36 H 1.084779 2.124169 4.474047 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725610 2.737188 2.160209 39 H 8.228350 6.870164 5.066407 4.650824 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760802 4.149635 6.477904 6.206920 7.349206 43 H 3.054658 4.068436 6.032760 6.077623 7.347049 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420221 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929154 13.251452 13.649176 12.782023 11.406997 33 H 11.075723 12.195973 12.177653 11.026458 9.778880 34 H 6.963834 8.241694 8.708384 8.008060 6.685942 35 H 8.175066 9.033757 8.953215 7.990042 7.009688 36 H 6.265379 7.323530 7.298477 6.198987 4.910454 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628827 9.735909 9.743109 8.636429 7.371662 43 H 8.471519 9.675050 9.898403 8.962359 7.650814 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099731 5.614558 6.077588 0.000000 35 H 10.073726 8.081566 6.992011 4.187408 0.000000 36 H 8.612407 6.909140 4.890153 3.967739 5.156852 37 H 6.630016 9.733930 9.761044 5.041216 7.628310 38 H 4.579614 11.774444 11.296500 6.840757 8.508301 39 H 2.672858 14.056275 13.178027 9.011553 9.923237 40 H 2.673562 13.262167 11.200364 8.629459 8.180738 41 H 4.594749 10.787899 8.888997 6.301295 6.373023 42 H 11.045033 5.197813 2.576431 4.786304 6.235070 43 H 11.252541 4.795469 3.548610 4.771524 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629252 2.244675 0.000000 39 H 8.327357 4.695985 2.451711 0.000000 40 H 6.507732 6.336550 4.950243 4.296534 0.000000 41 H 4.091390 4.788404 4.289005 4.949190 2.476574 42 H 2.498787 7.480620 8.879434 10.712790 8.882900 43 H 3.189325 6.905934 8.536028 10.559297 9.376661 41 42 43 41 H 0.000000 42 H 6.533357 0.000000 43 H 6.995648 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194846 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968172381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000062 -0.000049 0.000033 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2754 1234. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001067 0.000000217 -0.000000470 2 9 0.000000382 0.000001808 -0.000000467 3 9 0.000001043 -0.000000328 0.000000744 4 8 -0.000000691 -0.000000329 -0.000000065 5 1 -0.000000548 -0.000000147 -0.000000166 6 7 0.000000731 -0.000000574 0.000000165 7 7 0.000000021 -0.000000237 0.000000025 8 7 0.000000283 -0.000000727 0.000000114 9 7 -0.000000211 -0.000000234 0.000000089 10 7 -0.000000217 -0.000000577 -0.000000776 11 6 0.000000071 -0.000000317 0.000000175 12 6 0.000000848 -0.000000630 0.000001089 13 6 0.000000083 -0.000000853 0.000000466 14 6 0.000000419 0.000000127 -0.000000074 15 6 0.000000286 0.000000115 0.000000212 16 6 0.000000326 0.000000805 -0.000000173 17 6 0.000000820 0.000001806 -0.000000170 18 6 0.000001254 0.000001002 0.000000013 19 6 0.000001638 0.000000543 0.000000312 20 6 0.000001539 0.000000648 0.000000185 21 6 0.000000045 -0.000000456 0.000000307 22 6 -0.000000374 -0.000000137 -0.000000190 23 6 -0.000001219 0.000000255 -0.000000367 24 6 -0.000000721 -0.000000043 -0.000000369 25 6 -0.000000683 -0.000000011 -0.000000195 26 6 -0.000001080 0.000000126 -0.000000399 27 6 -0.000001012 0.000000244 -0.000000458 28 6 -0.000000564 -0.000000232 -0.000000113 29 6 -0.000000141 -0.000000410 0.000000212 30 6 -0.000000181 -0.000000335 -0.000000001 31 6 -0.000000613 0.000000136 0.000000428 32 1 -0.000000012 0.000000049 -0.000000096 33 1 0.000001207 -0.000000880 0.000000654 34 1 -0.000000204 0.000000870 -0.000000381 35 1 0.000001614 0.000001707 0.000000141 36 1 0.000000416 -0.000000539 0.000000240 37 1 -0.000001615 0.000000255 -0.000000728 38 1 -0.000001538 0.000000177 -0.000000648 39 1 -0.000001438 0.000000136 -0.000000585 40 1 0.000000366 -0.000000458 0.000000261 41 1 0.000000266 -0.000000350 0.000000218 42 1 0.000000642 -0.000001011 0.000000542 43 1 -0.000000170 -0.000001213 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000802 RMS 0.000000087 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 136 DE= -3.14D-11 DEPred=-6.53D-11 R= 4.81D-01 Trust test= 4.81D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00288 0.00346 0.00529 0.00918 Eigenvalues --- 0.01135 0.01535 0.01553 0.01603 0.01827 Eigenvalues --- 0.01882 0.01972 0.02025 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02240 0.02288 0.02358 0.02448 Eigenvalues --- 0.02481 0.02538 0.02599 0.02628 0.02902 Eigenvalues --- 0.03577 0.03793 0.04480 0.05275 0.05693 Eigenvalues --- 0.05854 0.05979 0.06604 0.06658 0.07504 Eigenvalues --- 0.08326 0.08531 0.09261 0.10662 0.12615 Eigenvalues --- 0.13210 0.14391 0.15786 0.15879 0.15937 Eigenvalues --- 0.16001 0.16009 0.16025 0.16046 0.16098 Eigenvalues --- 0.16866 0.17693 0.19650 0.20601 0.21174 Eigenvalues --- 0.22058 0.22495 0.22890 0.22994 0.24006 Eigenvalues --- 0.24149 0.24323 0.24483 0.24861 0.25024 Eigenvalues --- 0.25694 0.25926 0.26456 0.26993 0.28838 Eigenvalues --- 0.29929 0.30007 0.30900 0.31950 0.32600 Eigenvalues --- 0.33328 0.34316 0.34487 0.34919 0.35015 Eigenvalues --- 0.35248 0.35370 0.35389 0.35469 0.35475 Eigenvalues --- 0.35488 0.35664 0.35799 0.35882 0.36003 Eigenvalues --- 0.36163 0.36409 0.36889 0.41115 0.42706 Eigenvalues --- 0.42837 0.44243 0.45543 0.46195 0.46714 Eigenvalues --- 0.46888 0.47640 0.48450 0.49624 0.49871 Eigenvalues --- 0.51723 0.52126 0.52308 0.53149 0.53396 Eigenvalues --- 0.54999 0.56415 0.57012 0.59333 0.60733 Eigenvalues --- 0.65010 0.67810 1.39619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.20130129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78607 0.21393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 -0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.376422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709343 5.285935 7.306055 2 9 0 -1.132021 7.888752 3.767517 3 9 0 3.824112 9.716028 3.925534 4 8 0 3.137205 5.681920 4.877143 5 1 0 3.382475 5.430046 3.960829 6 7 0 5.340647 7.387223 0.974997 7 7 0 4.515210 5.989808 2.530331 8 7 0 5.004574 7.109612 3.115727 9 7 0 2.011231 7.549459 8.469799 10 7 0 -0.426742 9.364337 15.448264 11 6 0 4.736983 6.207078 1.248175 12 6 0 5.486760 7.928401 2.170741 13 6 0 4.929781 7.268107 4.558641 14 6 0 3.523756 6.994318 5.055542 15 6 0 2.376767 8.047389 4.913040 16 6 0 1.038656 7.524817 4.553912 17 6 0 0.082880 8.355053 4.103152 18 6 0 0.275923 9.786747 4.206030 19 6 0 1.551911 10.216169 4.186378 20 6 0 2.586353 9.399773 4.374139 21 6 0 3.027483 7.622830 6.287174 22 6 0 2.277763 6.933949 7.357449 23 6 0 1.070699 5.488963 8.885071 24 6 0 1.324049 6.746131 9.352991 25 6 0 0.940342 7.292940 10.667592 26 6 0 0.255305 6.518277 11.610234 27 6 0 -0.098477 7.045810 12.839118 28 6 0 0.231081 8.369215 13.147876 29 6 0 0.915488 9.152975 12.215262 30 6 0 1.264256 8.615019 10.988354 31 6 0 -0.133011 8.920117 14.420709 32 1 0 4.453392 5.489542 0.491670 33 1 0 5.923046 8.890428 2.394963 34 1 0 0.834129 6.469431 4.670654 35 1 0 -0.580770 10.405294 4.467107 36 1 0 3.631558 8.428665 6.690246 37 1 0 0.555347 4.676028 9.373832 38 1 0 -0.007046 5.490393 11.388550 39 1 0 -0.628961 6.437807 13.562604 40 1 0 1.170674 10.178747 12.454955 41 1 0 1.794234 9.215674 10.260170 42 1 0 5.267056 8.269174 4.807786 43 1 0 5.591561 6.537617 5.030684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845207 4.932308 4.201360 0.000000 5 H 3.743084 5.144247 4.308821 0.981443 0.000000 6 N 7.595003 7.067186 4.053255 4.794784 4.071876 7 N 5.583535 6.085050 4.038431 2.738835 1.908598 8 N 5.634110 6.220104 2.973665 2.937338 2.483213 9 N 2.563002 5.666269 5.350786 4.202701 5.167498 10 N 9.353705 11.794687 12.286853 11.747787 12.725956 11 C 6.834692 6.604568 4.507140 4.000561 3.130010 12 C 6.900939 6.808783 3.006544 4.229858 3.724810 13 C 4.674239 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962235 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961189 16 C 3.610637 2.337243 3.599310 2.811522 3.198953 17 C 4.724770 1.343901 3.985050 4.132022 4.411717 18 C 5.649969 2.403536 3.559962 5.048459 5.356458 19 C 5.836469 3.577123 2.341170 4.852805 5.129211 20 C 5.127274 4.059246 1.353999 3.791949 4.069812 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042409 4.680727 2.908287 3.875454 23 C 1.715336 6.066327 7.074346 4.513443 5.440215 24 C 2.543732 6.207688 6.672922 4.945027 5.919849 25 C 3.989908 7.229157 7.722877 6.399288 7.376657 26 C 4.707319 8.081528 9.056302 7.371523 8.335277 27 C 6.081132 9.169117 10.097958 8.701889 9.672215 28 C 6.768955 9.491050 9.988762 9.169086 10.147504 29 C 6.299565 8.783789 8.803222 8.416189 9.385196 30 C 4.983998 7.642650 7.592662 7.032631 8.001064 31 C 8.198772 10.749523 11.244599 10.595276 11.573605 32 H 7.348952 6.905375 5.481843 4.582764 3.631179 33 H 7.407192 7.256805 2.725763 4.921042 4.569539 34 H 3.018608 2.587638 4.476114 2.442739 2.842225 35 H 6.285863 2.669511 4.491255 6.025091 6.380965 36 H 3.735089 5.614761 3.055817 3.328113 4.062448 37 H 2.445280 6.678291 8.109894 5.281857 6.153194 38 H 4.433347 8.068323 9.393103 7.233354 8.164774 39 H 6.777823 9.914739 11.110793 9.496979 10.454726 40 H 7.123268 9.274593 8.944600 9.028396 9.979600 41 H 4.916996 7.244186 6.670710 6.577839 7.518989 42 H 5.272418 6.494234 2.225723 3.351859 3.511358 43 H 4.670721 6.973357 3.800991 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631719 6.149769 0.000000 10 N 15.705006 14.236689 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204237 14.605617 13 C 3.609086 2.433097 1.453518 4.888174 12.315454 14 C 4.484006 2.892873 2.443153 3.775323 11.368030 15 C 4.972784 3.805769 3.318905 3.609999 10.981119 16 C 5.597739 4.305526 4.239018 4.034933 11.145319 17 C 6.194042 5.264381 5.171964 4.840984 11.401313 18 C 6.469059 5.932645 5.542198 5.118249 11.272089 19 C 5.715804 5.420863 4.766327 5.066558 11.466070 20 C 4.815668 4.329894 3.560370 4.530878 11.476770 21 C 5.798747 4.358206 3.772315 2.408735 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187226 7.245565 7.168487 2.302758 7.767648 24 C 9.313154 7.569955 7.251334 1.377527 6.860949 25 C 10.645091 8.982920 8.578010 2.458231 5.386504 26 C 11.820492 10.043441 9.749969 3.742852 4.826564 27 C 13.055956 11.343383 10.981327 4.878061 3.505848 28 C 13.238238 11.693913 11.181094 5.072015 2.591290 29 C 12.208336 10.805624 10.183197 4.219053 3.506930 30 C 10.880798 9.433906 8.845026 2.834874 4.828224 31 C 14.597872 13.098617 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348750 14.523535 34 H 5.899909 4.285018 4.496693 4.121351 11.230635 35 H 7.507780 7.015457 6.624486 5.558399 11.031461 36 H 6.055548 4.902424 4.049971 2.562279 9.697843 37 H 10.039427 8.014988 8.054925 3.345665 7.735856 38 H 11.859084 9.958326 9.807028 4.102719 5.627155 39 H 13.963719 12.180897 11.888031 5.843205 3.487289 40 H 12.528795 11.279685 10.551756 4.847800 3.489255 41 H 10.106172 8.806834 8.110786 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117694 43 H 4.151312 2.776759 2.082977 5.066567 12.358652 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612198 1.516171 0.000000 15 C 4.731659 4.148061 2.692723 1.563601 0.000000 16 C 5.132441 5.062411 3.899586 2.590132 1.480741 17 C 5.867314 5.754838 4.988123 3.820769 2.452039 18 C 6.439255 5.894801 5.303421 4.366664 2.817584 19 C 5.903433 4.977922 4.498850 3.876073 2.431467 20 C 4.958847 3.928391 3.173278 2.670065 1.470810 21 C 5.506202 4.804835 2.594686 1.469092 1.578584 22 C 6.625657 6.179688 3.870166 2.618190 2.687878 23 C 8.501736 8.398493 6.064311 4.790499 4.901876 24 C 8.810604 8.385144 6.021590 4.834085 4.744961 25 C 10.213667 9.657650 7.296268 6.185330 5.978912 26 C 11.294005 10.883961 8.493405 7.339849 7.189659 27 C 12.587101 12.074275 9.690154 8.585294 8.363774 28 C 12.906621 12.178423 9.852166 8.844090 8.515872 29 C 11.981616 11.103536 8.848227 7.919877 7.528619 30 C 10.617396 9.800576 7.522729 6.552120 6.202365 31 C 14.303604 13.513958 11.208095 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894640 5.513933 33 H 3.149958 1.079869 2.880973 4.053456 4.430296 34 H 5.197544 5.479520 4.174302 2.767263 2.220008 35 H 7.501002 6.944293 6.341647 5.369185 3.808622 36 H 5.981100 4.911005 2.752457 2.177437 2.208696 37 H 9.265878 9.315647 7.002900 5.730056 5.880673 38 H 11.218139 11.004262 8.612792 7.405089 7.358874 39 H 13.434722 13.015316 10.614158 9.482873 9.297318 40 H 12.413083 11.377949 9.217075 8.392193 7.929555 41 H 9.946229 8.985026 6.792062 5.917248 5.504184 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647985 22 C 3.121592 4.174626 4.698645 4.621203 3.882738 23 C 4.785882 5.661891 6.402815 6.682496 6.159557 24 C 4.870212 5.629382 6.069194 6.227919 5.781366 25 C 6.118866 6.704863 6.957895 7.136204 6.837810 26 C 7.170666 7.730443 8.093550 8.394595 8.130060 27 C 8.376584 8.835389 9.065490 9.361884 9.187237 28 C 8.673028 9.045949 9.053619 9.244689 9.142637 29 C 7.833413 8.193671 8.059684 8.123939 8.020967 30 C 6.530045 6.990654 6.953393 6.993805 6.790554 31 C 10.033611 10.335274 10.259529 10.452763 10.419145 32 H 5.683711 6.352584 7.050794 6.664117 5.818015 33 H 5.512097 6.108361 5.997779 4.906483 3.912811 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392220 4.390445 3.713416 2.720268 37 H 5.619681 6.445038 7.273493 7.654801 7.171867 38 H 7.207264 7.828881 8.374205 8.754118 8.438657 39 H 9.226000 9.678005 9.978962 10.341462 10.175430 40 H 8.335902 8.617527 8.306564 8.277446 8.240785 41 H 5.999273 6.448122 6.267695 6.160411 5.941945 42 H 4.300917 5.232549 5.251338 4.240193 2.941509 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338138 7.345651 9.049408 9.481287 10.915271 33 H 5.014021 6.460818 8.788444 8.611791 9.788550 34 H 2.958761 3.085243 4.333427 4.716022 6.054148 35 H 4.906550 5.345608 6.812934 6.394503 7.102572 36 H 1.084779 2.124169 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149636 6.477904 6.206920 7.349206 43 H 3.054660 4.068436 6.032758 6.077620 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649175 12.782023 11.406996 33 H 11.075722 12.195972 12.177655 11.026461 9.778883 34 H 6.963849 8.241709 8.708395 8.008067 6.685947 35 H 8.175095 9.033787 8.953238 7.990056 7.009698 36 H 6.265377 7.323529 7.298477 6.198988 4.910456 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735906 9.743109 8.636432 7.371665 43 H 8.471510 9.675042 9.898399 8.962361 7.650817 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099742 5.614548 6.077588 0.000000 35 H 10.073750 8.081553 6.992011 4.187408 0.000000 36 H 8.612407 6.909139 4.890154 3.967740 5.156851 37 H 6.630015 9.733928 9.761044 5.041219 7.628316 38 H 4.579614 11.774442 11.296497 6.840776 8.508336 39 H 2.672859 14.056274 13.178026 9.011571 9.923272 40 H 2.673562 13.262167 11.200368 8.629463 8.180746 41 H 4.594748 10.787899 8.889002 6.301297 6.373023 42 H 11.045033 5.197813 2.576430 4.786306 6.235073 43 H 11.252537 4.795471 3.548610 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629249 2.244675 0.000000 39 H 8.327355 4.695984 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091393 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480620 8.879428 10.712786 8.882906 43 H 3.189329 6.905932 8.536014 10.559286 9.376666 41 42 43 41 H 0.000000 42 H 6.533365 0.000000 43 H 6.995656 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966891413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000013 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2761 1240. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 0.000000015 -0.000000436 2 9 0.000000677 0.000001989 -0.000000379 3 9 0.000001319 -0.000000266 0.000000587 4 8 -0.000000501 -0.000000095 -0.000000235 5 1 -0.000000557 -0.000000053 -0.000000098 6 7 0.000000760 -0.000000382 0.000000335 7 7 -0.000000055 -0.000000316 0.000000051 8 7 0.000000308 -0.000000692 0.000000329 9 7 -0.000000297 -0.000000176 0.000000079 10 7 -0.000000374 -0.000000329 -0.000000265 11 6 0.000000176 -0.000000240 0.000000256 12 6 0.000000787 -0.000000728 0.000000517 13 6 0.000000176 -0.000000811 0.000000328 14 6 -0.000000064 -0.000000496 0.000000019 15 6 0.000000642 0.000000402 0.000000103 16 6 0.000000234 0.000000888 -0.000000161 17 6 0.000000540 0.000001285 -0.000000214 18 6 0.000001472 0.000001336 0.000000081 19 6 0.000001584 0.000000655 0.000000352 20 6 0.000001076 0.000000282 0.000000305 21 6 0.000000157 -0.000000239 0.000000097 22 6 -0.000000389 -0.000000168 -0.000000010 23 6 -0.000001138 0.000000244 -0.000000546 24 6 -0.000000711 0.000000010 -0.000000281 25 6 -0.000000652 -0.000000039 -0.000000227 26 6 -0.000001090 0.000000108 -0.000000541 27 6 -0.000001097 0.000000033 -0.000000370 28 6 -0.000000562 -0.000000195 -0.000000110 29 6 -0.000000027 -0.000000238 0.000000072 30 6 -0.000000133 -0.000000393 -0.000000023 31 6 -0.000000524 -0.000000063 0.000000130 32 1 -0.000000014 0.000000026 -0.000000030 33 1 0.000001202 -0.000000908 0.000000752 34 1 -0.000000189 0.000000885 -0.000000376 35 1 0.000001558 0.000001614 0.000000080 36 1 0.000000411 -0.000000580 0.000000378 37 1 -0.000001624 0.000000317 -0.000000707 38 1 -0.000001570 0.000000233 -0.000000647 39 1 -0.000001469 0.000000170 -0.000000578 40 1 0.000000379 -0.000000463 0.000000299 41 1 0.000000272 -0.000000381 0.000000213 42 1 0.000000581 -0.000001010 0.000000549 43 1 -0.000000166 -0.000001231 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000039 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 1.32D-11 DEPred=-8.38D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00288 0.00346 0.00529 0.00918 Eigenvalues --- 0.01135 0.01535 0.01553 0.01603 0.01827 Eigenvalues --- 0.01882 0.01972 0.02025 0.02066 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02240 0.02288 0.02358 0.02448 Eigenvalues --- 0.02481 0.02538 0.02599 0.02628 0.02902 Eigenvalues --- 0.03577 0.03793 0.04480 0.05275 0.05693 Eigenvalues --- 0.05854 0.05979 0.06604 0.06658 0.07504 Eigenvalues --- 0.08326 0.08531 0.09261 0.10662 0.12615 Eigenvalues --- 0.13210 0.14391 0.15786 0.15879 0.15937 Eigenvalues --- 0.16001 0.16009 0.16025 0.16046 0.16098 Eigenvalues --- 0.16866 0.17693 0.19650 0.20601 0.21174 Eigenvalues --- 0.22058 0.22495 0.22890 0.22994 0.24006 Eigenvalues --- 0.24149 0.24323 0.24483 0.24861 0.25024 Eigenvalues --- 0.25694 0.25926 0.26456 0.26993 0.28838 Eigenvalues --- 0.29929 0.30007 0.30900 0.31950 0.32600 Eigenvalues --- 0.33328 0.34316 0.34487 0.34919 0.35015 Eigenvalues --- 0.35248 0.35370 0.35389 0.35469 0.35475 Eigenvalues --- 0.35488 0.35664 0.35799 0.35882 0.36003 Eigenvalues --- 0.36163 0.36409 0.36889 0.41115 0.42706 Eigenvalues --- 0.42837 0.44243 0.45543 0.46195 0.46714 Eigenvalues --- 0.46888 0.47640 0.48450 0.49624 0.49871 Eigenvalues --- 0.51723 0.52126 0.52308 0.53149 0.53396 Eigenvalues --- 0.54999 0.56415 0.57012 0.59333 0.60733 Eigenvalues --- 0.65010 0.67810 1.39619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.13483147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73302701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 -0.00000 0.00000 -0.00000 -0.00000 2.10688 A26 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 -0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 A30 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 0.00000 0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07285 0.00000 0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 0.00000 0.00000 -0.00000 -0.00000 2.02700 A38 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 0.00000 0.00000 0.00000 2.17506 A40 2.13981 0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 -0.00000 0.00000 0.00000 0.00000 2.05604 A42 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10004 A44 2.18873 0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 -0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 -0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 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-2.56471 D41 2.45216 0.00000 0.00000 0.00001 0.00001 2.45217 D42 -0.07120 0.00000 0.00000 0.00001 0.00001 -0.07119 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29111 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88519 D51 2.30470 0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05475 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05490 D55 -2.49650 -0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00001 0.00001 1.21947 D58 -2.06358 0.00000 0.00000 0.00001 0.00001 -2.06357 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10409 -0.00000 0.00000 0.00001 0.00001 -0.10408 D76 3.01146 0.00000 0.00000 0.00001 0.00001 3.01147 D77 1.23211 -0.00000 0.00000 0.00001 0.00001 1.23212 D78 -1.93553 0.00000 0.00000 0.00001 0.00001 -1.93552 D79 -2.69910 -0.00000 0.00000 0.00001 0.00001 -2.69909 D80 0.41645 -0.00000 0.00000 0.00001 0.00001 0.41646 D81 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12848 -0.00000 0.00000 -0.00004 -0.00004 -3.12852 D86 0.01315 -0.00000 0.00000 -0.00004 -0.00004 0.01311 D87 0.01327 -0.00000 0.00000 -0.00004 -0.00004 0.01323 D88 -3.12828 -0.00000 0.00000 -0.00004 -0.00004 -3.12832 D89 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D91 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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=-9.422135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709366 5.285928 7.306061 2 9 0 -1.132029 7.888739 3.767544 3 9 0 3.824099 9.716029 3.925519 4 8 0 3.137214 5.681920 4.877141 5 1 0 3.382485 5.430046 3.960827 6 7 0 5.340641 7.387226 0.974990 7 7 0 4.515218 5.989807 2.530330 8 7 0 5.004574 7.109617 3.115722 9 7 0 2.011234 7.549459 8.469797 10 7 0 -0.426754 9.364343 15.448256 11 6 0 4.736988 6.207076 1.248173 12 6 0 5.486751 7.928408 2.170732 13 6 0 4.929782 7.268116 4.558635 14 6 0 3.523760 6.994319 5.055540 15 6 0 2.376767 8.047386 4.913042 16 6 0 1.038655 7.524810 4.553923 17 6 0 0.082872 8.355043 4.103171 18 6 0 0.275912 9.786739 4.206048 19 6 0 1.551899 10.216163 4.186386 20 6 0 2.586345 9.399771 4.374138 21 6 0 3.027489 7.622830 6.287174 22 6 0 2.277774 6.933948 7.357451 23 6 0 1.070718 5.488958 8.885076 24 6 0 1.324057 6.746130 9.352991 25 6 0 0.940343 7.292941 10.667589 26 6 0 0.255267 6.518292 11.610215 27 6 0 -0.098518 7.045826 12.839097 28 6 0 0.231075 8.369219 13.147871 29 6 0 0.915520 9.152966 12.215273 30 6 0 1.264291 8.615008 10.988366 31 6 0 -0.133020 8.920122 14.420702 32 1 0 4.453401 5.489535 0.491670 33 1 0 5.923029 8.890439 2.394951 34 1 0 0.834132 6.469423 4.670666 35 1 0 -0.580781 10.405282 4.467132 36 1 0 3.631564 8.428666 6.690245 37 1 0 0.555375 4.676019 9.373840 38 1 0 -0.007114 5.490418 11.388517 39 1 0 -0.629033 6.437834 13.562570 40 1 0 1.170733 10.178727 12.454978 41 1 0 1.794298 9.215652 10.260195 42 1 0 5.267051 8.269186 4.807777 43 1 0 5.591568 6.537631 5.030679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960365 5.284614 0.000000 4 O 2.845208 4.932311 4.201360 0.000000 5 H 3.743085 5.144255 4.308819 0.981443 0.000000 6 N 7.595003 7.067201 4.053251 4.794783 4.071873 7 N 5.583535 6.085067 4.038431 2.738835 1.908597 8 N 5.634109 6.220113 2.973664 2.937338 2.483211 9 N 2.563002 5.666251 5.350791 4.202703 5.167500 10 N 9.353706 11.794653 12.286858 11.747790 12.725958 11 C 6.834693 6.604588 4.507139 4.000560 3.130008 12 C 6.900938 6.808791 3.006539 4.229856 3.724808 13 C 4.674237 6.144636 2.759647 2.414697 2.475885 14 C 3.357897 4.912768 2.962238 1.379723 1.914499 15 C 3.714515 3.694453 2.419573 2.484955 2.961191 16 C 3.610639 2.337243 3.599309 2.811523 3.198959 17 C 4.724771 1.343901 3.985049 4.132023 4.411724 18 C 5.649971 2.403536 3.559961 5.048460 5.356464 19 C 5.836471 3.577122 2.341170 4.852806 5.129214 20 C 5.127277 4.059245 1.353999 3.791950 4.069813 21 C 2.869963 4.870403 3.254763 2.401533 3.216553 22 C 1.744046 5.042401 4.680732 2.908289 3.875456 23 C 1.715336 6.066315 7.074351 4.513444 5.440217 24 C 2.543733 6.207667 6.672927 4.945029 5.919851 25 C 3.989908 7.229130 7.722882 6.399291 7.376659 26 C 4.707320 8.081472 9.056303 7.371527 8.335280 27 C 6.081132 9.169063 10.097959 8.701893 9.672218 28 C 6.768956 9.491019 9.988768 9.169088 10.147507 29 C 6.299566 8.783783 8.803231 8.416190 9.385197 30 C 4.983998 7.642649 7.592672 7.032632 8.001065 31 C 8.198772 10.749491 11.244604 10.595279 11.573608 32 H 7.348953 6.905401 5.481842 4.582763 3.631177 33 H 7.407190 7.256808 2.725756 4.921040 4.569536 34 H 3.018610 2.587639 4.476113 2.442740 2.842231 35 H 6.285864 2.669511 4.491256 6.025093 6.380972 36 H 3.735087 5.614759 3.055827 3.328114 4.062449 37 H 2.445280 6.678282 8.109898 5.281859 6.153196 38 H 4.433347 8.068247 9.393099 7.233359 8.164778 39 H 6.777824 9.914669 11.110791 9.496983 10.454730 40 H 7.123268 9.274603 8.944613 9.028396 9.979600 41 H 4.916996 7.244211 6.670726 6.577838 7.518989 42 H 5.272416 6.494232 2.225723 3.351859 3.511357 43 H 4.670719 6.973360 3.800992 2.603780 2.692838 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202646 6.631722 6.149770 0.000000 10 N 15.705007 14.236692 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834768 15.436156 12 C 1.320615 2.198035 1.340119 7.204238 14.605618 13 C 3.609086 2.433097 1.453518 4.888176 12.315457 14 C 4.484007 2.892874 2.443153 3.775324 11.368031 15 C 4.972787 3.805775 3.318906 3.609994 10.981113 16 C 5.597747 4.305538 4.239024 4.034921 11.145304 17 C 6.194054 5.264395 5.171971 4.840968 11.401288 18 C 6.469071 5.932659 5.542205 5.118234 11.272063 19 C 5.715812 5.420873 4.766331 5.066549 11.466054 20 C 4.815671 4.329900 3.560372 4.530875 11.476764 21 C 5.798748 4.358208 3.772315 2.408735 9.944350 22 C 7.093830 5.403578 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168487 2.302758 7.767649 24 C 9.313155 7.569957 7.251335 1.377527 6.860949 25 C 10.645092 8.982922 8.578012 2.458231 5.386504 26 C 11.820494 10.043445 9.749974 3.742853 4.826564 27 C 13.055958 11.343387 10.981332 4.878061 3.505848 28 C 13.238240 11.693915 11.181096 5.072015 2.591290 29 C 12.208336 10.805624 10.183195 4.219053 3.506930 30 C 10.880799 9.433907 8.845024 2.834873 4.828224 31 C 14.597873 13.098619 12.548920 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594067 16.202762 33 H 2.148282 3.227062 2.129413 7.348750 14.523536 34 H 5.899915 4.285028 4.496697 4.121340 11.230620 35 H 7.507793 7.015471 6.624493 5.558381 11.031426 36 H 6.055549 4.902425 4.049971 2.562281 9.697845 37 H 10.039427 8.014988 8.054925 3.345665 7.735857 38 H 11.859085 9.958332 9.807037 4.102719 5.627155 39 H 13.963721 12.180902 11.888038 5.843205 3.487289 40 H 12.528796 11.279684 10.551752 4.847799 3.489255 41 H 10.106172 8.806832 8.110780 2.455358 5.645455 42 H 3.933640 3.308713 2.067981 4.952650 12.117697 43 H 4.151312 2.776758 2.082976 5.066569 12.358657 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612198 1.516172 0.000000 15 C 4.731664 4.148062 2.692722 1.563601 0.000000 16 C 5.132453 5.062415 3.899587 2.590132 1.480742 17 C 5.867330 5.754845 4.988125 3.820770 2.452039 18 C 6.439271 5.894807 5.303422 4.366665 2.817584 19 C 5.903445 4.977925 4.498849 3.876073 2.431466 20 C 4.958853 3.928392 3.173278 2.670066 1.470810 21 C 5.506203 4.804835 2.594684 1.469092 1.578583 22 C 6.625659 6.179688 3.870166 2.618191 2.687877 23 C 8.501736 8.398493 6.064311 4.790498 4.901875 24 C 8.810605 8.385145 6.021592 4.834085 4.744957 25 C 10.213669 9.657651 7.296270 6.185331 5.978906 26 C 11.294007 10.883965 8.493415 7.339851 7.189647 27 C 12.587102 12.074278 9.690163 8.585296 8.363762 28 C 12.906623 12.178424 9.852169 8.844091 8.515866 29 C 11.981618 11.103535 8.848223 7.919877 7.528620 30 C 10.617398 9.800575 7.522725 6.552119 6.202368 31 C 14.303605 13.513959 11.208097 10.236553 9.871996 32 H 1.080547 3.136106 4.464358 4.894641 5.513940 33 H 3.149958 1.079869 2.880973 4.053455 4.430293 34 H 5.197554 5.479523 4.174303 2.767262 2.220008 35 H 7.501020 6.944300 6.341647 5.369185 3.808622 36 H 5.981101 4.911006 2.752455 2.177438 2.208697 37 H 9.265878 9.315647 7.002899 5.730056 5.880673 38 H 11.218141 11.004268 8.612807 7.405092 7.358856 39 H 13.434724 13.015321 10.614171 9.482875 9.297302 40 H 12.413085 11.377946 9.217067 8.392191 7.929561 41 H 9.946230 8.985022 6.792050 5.917245 5.504195 42 H 4.147776 2.668034 1.085340 2.173876 2.900692 43 H 3.891905 3.181909 1.092883 2.117785 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448310 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639929 3.738552 4.072439 3.649117 2.647987 22 C 3.121587 4.174619 4.698639 4.621200 3.882738 23 C 4.785876 5.661881 6.402807 6.682492 6.159557 24 C 4.870201 5.629365 6.069179 6.227909 5.781363 25 C 6.118852 6.704842 6.957874 7.136191 6.837805 26 C 7.170637 7.730400 8.093507 8.394566 8.130046 27 C 8.376557 8.835347 9.065447 9.361855 9.187224 28 C 8.673013 9.045925 9.053594 9.244674 9.142632 29 C 7.833411 8.193667 8.059680 8.123939 8.020970 30 C 6.530046 6.990655 6.953394 6.993809 6.790559 31 C 10.033596 10.335250 10.259503 10.452747 10.419139 32 H 5.683725 6.352605 7.050814 6.664131 5.818023 33 H 5.512097 6.108363 5.997780 4.906481 3.912808 34 H 1.081342 2.107606 3.395889 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392219 4.390444 3.713417 2.720272 37 H 5.619677 6.445032 7.273488 7.654798 7.171868 38 H 7.207223 7.828822 8.374147 8.754078 8.438636 39 H 9.225965 9.677951 9.978907 10.341425 10.175412 40 H 8.335910 8.617537 8.306576 8.277458 8.240795 41 H 5.999290 6.448145 6.267721 6.160433 5.941961 42 H 4.300914 5.232547 5.251334 4.240188 2.941505 43 H 4.683037 5.874435 6.284339 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338141 7.345654 9.049409 9.481289 10.915273 33 H 5.014019 6.460817 8.788442 8.611790 9.788550 34 H 2.958759 3.085238 4.333421 4.716011 6.054135 35 H 4.906547 5.345600 6.812923 6.394484 7.102546 36 H 1.084779 2.124169 4.474047 3.904579 4.934755 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228351 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760802 4.149636 6.477904 6.206921 7.349208 43 H 3.054658 4.068435 6.032758 6.077623 7.347050 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782026 11.406999 33 H 11.075725 12.195975 12.177655 11.026458 9.778880 34 H 6.963821 8.241683 8.708381 8.008065 6.685948 35 H 8.175041 9.033733 8.953206 7.990050 7.009698 36 H 6.265382 7.323533 7.298478 6.198987 4.910454 37 H 2.912971 4.248713 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628833 9.735915 9.743111 8.636427 7.371660 43 H 8.471527 9.675057 9.898403 8.962354 7.650808 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099728 5.614561 6.077587 0.000000 35 H 10.073716 8.081575 6.992012 4.187408 0.000000 36 H 8.612409 6.909141 4.890153 3.967739 5.156849 37 H 6.630016 9.733928 9.761042 5.041215 7.628308 38 H 4.579614 11.774441 11.296503 6.840736 8.508264 39 H 2.672858 14.056273 13.178031 9.011537 9.923204 40 H 2.673562 13.262170 11.200363 8.629470 8.180759 41 H 4.594749 10.787903 8.888996 6.301311 6.373052 42 H 11.045036 5.197813 2.576430 4.786304 6.235069 43 H 11.252542 4.795470 3.548610 4.771525 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629257 2.244674 0.000000 39 H 8.327361 4.695984 2.451711 0.000000 40 H 6.507730 6.336550 4.950243 4.296534 0.000000 41 H 4.091386 4.788405 4.289005 4.949190 2.476574 42 H 2.498787 7.480619 8.879443 10.712798 8.882896 43 H 3.189324 6.905931 8.536041 10.559308 9.376650 41 42 43 41 H 0.000000 42 H 6.533351 0.000000 43 H 6.995634 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967994819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000033 -0.000025 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2034 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001046 0.000000387 -0.000000459 2 9 0.000000300 0.000001820 -0.000000513 3 9 0.000001166 -0.000000276 0.000000710 4 8 -0.000000649 -0.000000195 -0.000000027 5 1 -0.000000521 -0.000000147 -0.000000274 6 7 0.000000738 -0.000000563 0.000000343 7 7 -0.000000096 -0.000000273 0.000000125 8 7 0.000000389 -0.000000610 0.000000165 9 7 -0.000000056 -0.000000259 -0.000000181 10 7 -0.000000327 -0.000000382 -0.000000342 11 6 0.000000151 -0.000000225 0.000000007 12 6 0.000000815 -0.000000691 0.000000888 13 6 0.000000090 -0.000000879 0.000000424 14 6 0.000000271 0.000000208 0.000000109 15 6 0.000000089 0.000000020 0.000000006 16 6 0.000000388 0.000000863 -0.000000134 17 6 0.000001173 0.000001681 -0.000000048 18 6 0.000001085 0.000000936 0.000000023 19 6 0.000001551 0.000000866 0.000000294 20 6 0.000001566 0.000000208 0.000000367 21 6 -0.000000013 -0.000000477 0.000000390 22 6 -0.000000287 -0.000000087 -0.000000294 23 6 -0.000001297 0.000000097 -0.000000426 24 6 -0.000000742 -0.000000051 -0.000000231 25 6 -0.000000659 -0.000000033 -0.000000203 26 6 -0.000001148 0.000000048 -0.000000273 27 6 -0.000000918 0.000000272 -0.000000371 28 6 -0.000000556 -0.000000153 -0.000000063 29 6 -0.000000267 -0.000000448 0.000000249 30 6 -0.000000179 -0.000000160 0.000000058 31 6 -0.000000469 -0.000000142 -0.000000142 32 1 -0.000000027 0.000000044 -0.000000045 33 1 0.000001204 -0.000000955 0.000000669 34 1 -0.000000177 0.000001045 -0.000000380 35 1 0.000001635 0.000001669 0.000000072 36 1 0.000000381 -0.000000629 0.000000226 37 1 -0.000001656 0.000000252 -0.000000691 38 1 -0.000001477 0.000000169 -0.000000634 39 1 -0.000001355 0.000000119 -0.000000582 40 1 0.000000304 -0.000000460 0.000000213 41 1 0.000000191 -0.000000332 0.000000155 42 1 0.000000618 -0.000001062 0.000000528 43 1 -0.000000186 -0.000001215 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000114 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 138 DE= 5.00D-12 DEPred=-9.42D-12 R=-5.31D-01 Trust test=-5.31D-01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00262 0.00321 0.00324 0.00568 0.00918 Eigenvalues --- 0.01134 0.01542 0.01553 0.01613 0.01827 Eigenvalues --- 0.01881 0.01972 0.02024 0.02065 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02240 0.02288 0.02361 0.02452 Eigenvalues --- 0.02483 0.02540 0.02600 0.02628 0.02896 Eigenvalues --- 0.03596 0.03819 0.04559 0.05308 0.05694 Eigenvalues --- 0.05854 0.05980 0.06604 0.06658 0.07504 Eigenvalues --- 0.08327 0.08528 0.09261 0.10644 0.12551 Eigenvalues --- 0.13212 0.14388 0.15782 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16025 0.16046 0.16090 Eigenvalues --- 0.16850 0.17691 0.19668 0.20595 0.21171 Eigenvalues --- 0.22056 0.22488 0.22891 0.22991 0.24006 Eigenvalues --- 0.24148 0.24319 0.24477 0.24841 0.25022 Eigenvalues --- 0.25694 0.25924 0.26447 0.26947 0.28838 Eigenvalues --- 0.29901 0.30007 0.30802 0.31931 0.32607 Eigenvalues --- 0.33327 0.34315 0.34471 0.34915 0.35017 Eigenvalues --- 0.35247 0.35364 0.35390 0.35468 0.35474 Eigenvalues --- 0.35488 0.35662 0.35796 0.35877 0.36002 Eigenvalues --- 0.36164 0.36410 0.36886 0.41124 0.42708 Eigenvalues --- 0.42827 0.44206 0.45500 0.46193 0.46720 Eigenvalues --- 0.46881 0.47639 0.48451 0.49606 0.49668 Eigenvalues --- 0.51704 0.52057 0.52313 0.53122 0.53382 Eigenvalues --- 0.54990 0.56414 0.57012 0.59330 0.60727 Eigenvalues --- 0.65010 0.67809 1.38294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.14862423D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61573305D-03 Quartic linear search produced a step of -0.41839. Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 -0.00000 0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 -0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 -0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 -0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 0.00000 1.55317 A2 1.87006 0.00000 -0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 -0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 -0.00000 0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 -0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 -0.00000 0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 -0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 -0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 -0.00000 0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 -0.00000 0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12795 A25 2.10688 0.00000 0.00000 -0.00000 -0.00000 2.10688 A26 2.03456 0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 -0.00000 -0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 -0.00000 0.00000 2.08141 A30 2.10308 -0.00000 -0.00000 0.00000 0.00000 2.10308 A31 2.10137 -0.00000 -0.00000 0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 -0.00000 0.00000 2.08195 A33 2.09978 -0.00000 -0.00000 0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 -0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 -0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 -0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 -0.00000 -0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10004 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 -0.00000 -0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 0.00000 -0.00000 0.00000 2.14946 A47 1.93179 -0.00000 -0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 -0.00000 -0.00000 0.00000 -0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 -0.00000 0.00000 0.00000 2.09858 A52 1.93417 -0.00000 -0.00000 0.00000 -0.00000 1.93417 A53 2.10063 0.00000 -0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 -0.00000 0.00000 0.00000 2.21277 A58 2.12078 -0.00000 -0.00000 0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 -0.00000 0.00000 -0.00000 2.10893 A62 2.10110 -0.00000 -0.00000 0.00000 0.00000 2.10110 A63 2.07316 0.00000 0.00000 -0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 -0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 -0.00000 0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 -0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00000 -0.00001 -0.00001 3.12701 D3 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D58 -2.06357 -0.00000 -0.00000 -0.00000 -0.00001 -2.06358 D59 -0.20725 0.00000 -0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 -0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31572 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 -0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 -0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 -0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 -0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 -0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 -0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 -0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 -0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 -0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75119 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10408 0.00000 -0.00000 0.00002 0.00002 -0.10407 D76 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-0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.699906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709382 5.285921 7.306068 2 9 0 -1.132027 7.888757 3.767543 3 9 0 3.824108 9.716029 3.925527 4 8 0 3.137204 5.681921 4.877138 5 1 0 3.382476 5.430045 3.960825 6 7 0 5.340639 7.387220 0.974989 7 7 0 4.515209 5.989804 2.530327 8 7 0 5.004572 7.109611 3.115721 9 7 0 2.011228 7.549460 8.469795 10 7 0 -0.426764 9.364343 15.448252 11 6 0 4.736980 6.207074 1.248170 12 6 0 5.486753 7.928400 2.170732 13 6 0 4.929780 7.268109 4.558634 14 6 0 3.523757 6.994318 5.055539 15 6 0 2.376768 8.047391 4.913044 16 6 0 1.038654 7.524821 4.553925 17 6 0 0.082876 8.355057 4.103171 18 6 0 0.275921 9.786752 4.206048 19 6 0 1.551910 10.216172 4.186387 20 6 0 2.586352 9.399775 4.374142 21 6 0 3.027490 7.622828 6.287174 22 6 0 2.277774 6.933946 7.357451 23 6 0 1.070734 5.488950 8.885082 24 6 0 1.324059 6.746128 9.352992 25 6 0 0.940342 7.292940 10.667589 26 6 0 0.255284 6.518284 11.610222 27 6 0 -0.098503 7.045819 12.839104 28 6 0 0.231069 8.369219 13.147868 29 6 0 0.915495 9.152972 12.215262 30 6 0 1.264269 8.615013 10.988357 31 6 0 -0.133029 8.920122 14.420699 32 1 0 4.453389 5.489535 0.491667 33 1 0 5.923037 8.890429 2.394952 34 1 0 0.834127 6.469435 4.670668 35 1 0 -0.580769 10.405300 4.467130 36 1 0 3.631569 8.428662 6.690246 37 1 0 0.555399 4.676009 9.373850 38 1 0 -0.007080 5.490404 11.388532 39 1 0 -0.629003 6.437821 13.562583 40 1 0 1.170691 10.178740 12.454960 41 1 0 1.794262 9.215663 10.260180 42 1 0 5.267053 8.269177 4.807776 43 1 0 5.591563 6.537621 5.030678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231588 0.000000 3 F 5.960367 5.284615 0.000000 4 O 2.845205 4.932308 4.201360 0.000000 5 H 3.743083 5.144255 4.308821 0.981443 0.000000 6 N 7.595001 7.067199 4.053256 4.794782 4.071873 7 N 5.583531 6.085064 4.038434 2.738834 1.908596 8 N 5.634104 6.220111 2.973667 2.937337 2.483210 9 N 2.563002 5.666246 5.350787 4.202702 5.167500 10 N 9.353705 11.794647 12.286854 11.747789 12.725957 11 C 6.834690 6.604585 4.507143 4.000559 3.130007 12 C 6.900934 6.808790 3.006544 4.229856 3.724807 13 C 4.674229 6.144635 2.759646 2.414697 2.475884 14 C 3.357894 4.912767 2.962237 1.379723 1.914499 15 C 3.714523 3.694453 2.419573 2.484955 2.961194 16 C 3.610656 2.337243 3.599309 2.811523 3.198961 17 C 4.724793 1.343901 3.985049 4.132022 4.411725 18 C 5.649992 2.403536 3.559961 5.048459 5.356464 19 C 5.836486 3.577123 2.341170 4.852806 5.129216 20 C 5.127286 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870405 3.254761 2.401533 3.216553 22 C 1.744046 5.042405 4.680730 2.908288 3.875456 23 C 1.715336 6.066336 7.074351 4.513441 5.440215 24 C 2.543733 6.207673 6.672926 4.945028 5.919850 25 C 3.989909 7.229132 7.722880 6.399289 7.376658 26 C 4.707320 8.081488 9.056303 7.371525 8.335279 27 C 6.081133 9.169075 10.097958 8.701891 9.672217 28 C 6.768956 9.491015 9.988764 9.169087 10.147506 29 C 6.299566 8.783766 8.803225 8.416190 9.385197 30 C 4.983998 7.642633 7.592667 7.032632 8.001065 31 C 8.198772 10.749485 11.244600 10.595278 11.573607 32 H 7.348952 6.905397 5.481846 4.582763 3.631177 33 H 7.407187 7.256809 2.725761 4.921039 4.569536 34 H 3.018627 2.587638 4.476113 2.442739 2.842233 35 H 6.285888 2.669512 4.491255 6.025092 6.380973 36 H 3.735085 5.614761 3.055823 3.328113 4.062448 37 H 2.445280 6.678311 8.109900 5.281855 6.153192 38 H 4.433347 8.068276 9.393101 7.233357 8.164776 39 H 6.777824 9.914689 11.110792 9.496981 10.454728 40 H 7.123268 9.274575 8.944605 9.028396 9.979601 41 H 4.916996 7.244182 6.670717 6.577839 7.518990 42 H 5.272409 6.494231 2.225721 3.351859 3.511357 43 H 4.670704 6.973359 3.800991 2.603780 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202647 6.631721 6.149771 0.000000 10 N 15.705008 14.236692 13.662890 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834768 15.436156 12 C 1.320615 2.198035 1.340119 7.204239 14.605620 13 C 3.609086 2.433097 1.453518 4.888177 12.315459 14 C 4.484007 2.892874 2.443153 3.775324 11.368031 15 C 4.972789 3.805777 3.318909 3.609990 10.981109 16 C 5.597748 4.305538 4.239025 4.034916 11.145297 17 C 6.194054 5.264394 5.171971 4.840964 11.401283 18 C 6.469070 5.932657 5.542205 5.118233 11.272060 19 C 5.715812 5.420873 4.766332 5.066548 11.466053 20 C 4.815674 4.329901 3.560374 4.530873 11.476761 21 C 5.798748 4.358208 3.772315 2.408735 9.944350 22 C 7.093829 5.403577 5.045648 1.298927 8.870311 23 C 9.187224 7.245563 7.168483 2.302758 7.767649 24 C 9.313154 7.569955 7.251334 1.377527 6.860949 25 C 10.645092 8.982921 8.578012 2.458231 5.386504 26 C 11.820493 10.043443 9.749972 3.742853 4.826563 27 C 13.055958 11.343385 10.981330 4.878061 3.505847 28 C 13.238240 11.693915 11.181097 5.072016 2.591289 29 C 12.208338 10.805626 10.183199 4.219053 3.506930 30 C 10.880800 9.433907 8.845027 2.834874 4.828224 31 C 14.597874 13.098619 12.548921 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348752 14.523539 34 H 5.899917 4.285029 4.496698 4.121333 11.230612 35 H 7.507791 7.015469 6.624493 5.558380 11.031425 36 H 6.055549 4.902425 4.049970 2.562283 9.697847 37 H 10.039425 8.014983 8.054920 3.345665 7.735857 38 H 11.859084 9.958328 9.807032 4.102719 5.627154 39 H 13.963720 12.180899 11.888035 5.843205 3.487288 40 H 12.528798 11.279686 10.551758 4.847799 3.489255 41 H 10.106174 8.806835 8.110786 2.455359 5.645454 42 H 3.933639 3.308713 2.067980 4.952653 12.117701 43 H 4.151312 2.776759 2.082976 5.066571 12.358659 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612198 1.516171 0.000000 15 C 4.731667 4.148065 2.692723 1.563602 0.000000 16 C 5.132454 5.062417 3.899587 2.590132 1.480741 17 C 5.867329 5.754845 4.988124 3.820769 2.452039 18 C 6.439269 5.894807 5.303422 4.366665 2.817584 19 C 5.903444 4.977927 4.498850 3.876074 2.431467 20 C 4.958855 3.928395 3.173278 2.670066 1.470810 21 C 5.506203 4.804835 2.594683 1.469092 1.578583 22 C 6.625658 6.179687 3.870164 2.618190 2.687877 23 C 8.501734 8.398490 6.064305 4.790496 4.901880 24 C 8.810604 8.385144 6.021590 4.834085 4.744957 25 C 10.213668 9.657652 7.296270 6.185331 5.978905 26 C 11.294005 10.883963 8.493411 7.339850 7.189649 27 C 12.587101 12.074278 9.690161 8.585296 8.363763 28 C 12.906623 12.178426 9.852171 8.844091 8.515863 29 C 11.981618 11.103538 8.848228 7.919878 7.528613 30 C 10.617398 9.800578 7.522729 6.552120 6.202361 31 C 14.303605 13.513961 11.208099 10.236553 9.871992 32 H 1.080547 3.136106 4.464358 4.894641 5.513942 33 H 3.149958 1.079869 2.880973 4.053455 4.430296 34 H 5.197556 5.479524 4.174303 2.767261 2.220008 35 H 7.501017 6.944300 6.341647 5.369186 3.808622 36 H 5.981101 4.911005 2.752453 2.177437 2.208696 37 H 9.265875 9.315643 7.002891 5.730054 5.880679 38 H 11.218139 11.004265 8.612800 7.405091 7.358862 39 H 13.434722 13.015320 10.614166 9.482874 9.297306 40 H 12.413085 11.377951 9.217076 8.392193 7.929550 41 H 9.946231 8.985027 6.792059 5.917247 5.504183 42 H 4.147776 2.668033 1.085340 2.173876 2.900693 43 H 3.891906 3.181908 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639929 3.738553 4.072442 3.649120 2.647987 22 C 3.121587 4.174623 4.698644 4.621204 3.882739 23 C 4.785887 5.661899 6.402826 6.682506 6.159564 24 C 4.870202 5.629371 6.069186 6.227915 5.781365 25 C 6.118850 6.704843 6.957878 7.136195 6.837805 26 C 7.170642 7.730412 8.093522 8.394578 8.130051 27 C 8.376560 8.835357 9.065460 9.361865 9.187227 28 C 8.673008 9.045922 9.053594 9.244674 9.142630 29 C 7.833399 8.193653 8.059668 8.123931 8.020963 30 C 6.530034 6.990641 6.953382 6.993801 6.790553 31 C 10.033590 10.335245 10.259502 10.452746 10.419137 32 H 5.683726 6.352603 7.050811 6.664130 5.818025 33 H 5.512099 6.108364 5.997781 4.906484 3.912811 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392220 4.390447 3.713420 2.720272 37 H 5.619692 6.445055 7.273512 7.654816 7.171877 38 H 7.207237 7.828845 8.374173 8.754098 8.438646 39 H 9.225972 9.677967 9.978926 10.341439 10.175418 40 H 8.335891 8.617514 8.306553 8.277441 8.240783 41 H 5.999269 6.448119 6.267696 6.160415 5.941948 42 H 4.300914 5.232546 5.251334 4.240189 2.941505 43 H 4.683036 5.874434 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338141 7.345653 9.049407 9.481288 10.915272 33 H 5.014020 6.460817 8.788440 8.611791 9.788551 34 H 2.958758 3.085237 4.333430 4.716010 6.054131 35 H 4.906551 5.345607 6.812947 6.394494 7.102552 36 H 1.084779 2.124170 4.474046 3.904580 4.934757 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725609 2.737188 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894756 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760802 4.149635 6.477900 6.206921 7.349209 43 H 3.054657 4.068432 6.032747 6.077620 7.347049 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929152 13.251450 13.649176 12.782025 11.406998 33 H 11.075725 12.195976 12.177658 11.026464 9.778885 34 H 6.963825 8.241684 8.708374 8.008052 6.685935 35 H 8.175062 9.033750 8.953207 7.990036 7.009686 36 H 6.265382 7.323534 7.298481 6.198991 4.910458 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628831 9.735914 9.743115 8.636435 7.371667 43 H 8.471520 9.675052 9.898405 8.962362 7.650815 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464598 4.165145 0.000000 34 H 10.099721 5.614562 6.077589 0.000000 35 H 10.073716 8.081571 6.992013 4.187408 0.000000 36 H 8.612412 6.909141 4.890153 3.967738 5.156853 37 H 6.630016 9.733926 9.761039 5.041228 7.628338 38 H 4.579614 11.774440 11.296501 6.840747 8.508297 39 H 2.672859 14.056272 13.178030 9.011542 9.923229 40 H 2.673562 13.262169 11.200370 8.629451 8.180732 41 H 4.594748 10.787902 8.889003 6.301291 6.373024 42 H 11.045039 5.197813 2.576429 4.786304 6.235069 43 H 11.252544 4.795471 3.548609 4.771525 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544994 0.000000 38 H 6.629255 2.244675 0.000000 39 H 8.327361 4.695985 2.451710 0.000000 40 H 6.507736 6.336551 4.950243 4.296534 0.000000 41 H 4.091393 4.788405 4.289005 4.949190 2.476574 42 H 2.498787 7.480613 8.879437 10.712795 8.882907 43 H 3.189322 6.905917 8.536028 10.559299 9.376664 41 42 43 41 H 0.000000 42 H 6.533362 0.000000 43 H 6.995648 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965461270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000019 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000007 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2260 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2816 127. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001169 0.000000138 -0.000000498 2 9 0.000000683 0.000002006 -0.000000389 3 9 0.000001430 -0.000000236 0.000000595 4 8 -0.000000617 -0.000000208 -0.000000006 5 1 -0.000000534 -0.000000031 -0.000000290 6 7 0.000000695 -0.000000468 0.000000530 7 7 -0.000000056 -0.000000399 0.000000109 8 7 0.000000239 -0.000000673 0.000000343 9 7 -0.000000038 -0.000000284 0.000000223 10 7 -0.000000464 -0.000000134 0.000000147 11 6 0.000000265 -0.000000112 0.000000079 12 6 0.000000815 -0.000000637 0.000000384 13 6 0.000000299 -0.000000941 0.000000295 14 6 0.000000166 0.000000054 0.000000102 15 6 0.000000392 -0.000000064 -0.000000012 16 6 0.000000349 0.000000831 -0.000000166 17 6 0.000000543 0.000001418 -0.000000243 18 6 0.000001390 0.000001323 0.000000102 19 6 0.000001517 0.000000520 0.000000375 20 6 0.000001140 0.000000412 0.000000337 21 6 0.000000024 -0.000000290 0.000000172 22 6 -0.000000286 -0.000000116 -0.000000070 23 6 -0.000001400 0.000000227 -0.000000481 24 6 -0.000000628 -0.000000021 -0.000000310 25 6 -0.000000696 -0.000000126 -0.000000252 26 6 -0.000001045 0.000000055 -0.000000389 27 6 -0.000001148 -0.000000124 -0.000000531 28 6 -0.000000496 -0.000000117 -0.000000189 29 6 0.000000075 -0.000000324 -0.000000031 30 6 -0.000000210 -0.000000151 0.000000003 31 6 -0.000000465 -0.000000245 -0.000000174 32 1 -0.000000014 0.000000004 0.000000011 33 1 0.000001189 -0.000000910 0.000000726 34 1 -0.000000177 0.000000898 -0.000000312 35 1 0.000001584 0.000001590 0.000000048 36 1 0.000000369 -0.000000577 0.000000290 37 1 -0.000001674 0.000000357 -0.000000727 38 1 -0.000001584 0.000000275 -0.000000655 39 1 -0.000001489 0.000000170 -0.000000568 40 1 0.000000404 -0.000000443 0.000000312 41 1 0.000000268 -0.000000413 0.000000250 42 1 0.000000597 -0.000001029 0.000000571 43 1 -0.000000241 -0.000001204 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000085 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -1.00D-11 DEPred=-2.70D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00262 0.00321 0.00324 0.00568 0.00918 Eigenvalues --- 0.01134 0.01542 0.01553 0.01613 0.01827 Eigenvalues --- 0.01881 0.01972 0.02024 0.02065 0.02120 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02240 0.02288 0.02361 0.02452 Eigenvalues --- 0.02483 0.02540 0.02600 0.02628 0.02896 Eigenvalues --- 0.03596 0.03819 0.04559 0.05308 0.05694 Eigenvalues --- 0.05854 0.05980 0.06604 0.06658 0.07504 Eigenvalues --- 0.08327 0.08528 0.09261 0.10644 0.12551 Eigenvalues --- 0.13212 0.14388 0.15782 0.15879 0.15936 Eigenvalues --- 0.16001 0.16009 0.16025 0.16046 0.16090 Eigenvalues --- 0.16850 0.17691 0.19668 0.20595 0.21171 Eigenvalues --- 0.22056 0.22488 0.22891 0.22991 0.24006 Eigenvalues --- 0.24148 0.24319 0.24477 0.24841 0.25022 Eigenvalues --- 0.25694 0.25924 0.26447 0.26947 0.28838 Eigenvalues --- 0.29901 0.30007 0.30802 0.31931 0.32607 Eigenvalues --- 0.33327 0.34315 0.34471 0.34915 0.35017 Eigenvalues --- 0.35247 0.35364 0.35390 0.35468 0.35474 Eigenvalues --- 0.35488 0.35662 0.35796 0.35877 0.36002 Eigenvalues --- 0.36164 0.36410 0.36886 0.41124 0.42708 Eigenvalues --- 0.42827 0.44206 0.45500 0.46193 0.46720 Eigenvalues --- 0.46881 0.47639 0.48451 0.49606 0.49668 Eigenvalues --- 0.51704 0.52057 0.52313 0.53122 0.53382 Eigenvalues --- 0.54990 0.56414 0.57012 0.59330 0.60727 Eigenvalues --- 0.65010 0.67809 1.38294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.57917756D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61573305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 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-2.56472 D41 2.45217 0.00000 0.00000 -0.00001 -0.00001 2.45216 D42 -0.07119 0.00000 0.00000 -0.00001 -0.00001 -0.07120 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86460 D48 0.29112 0.00000 0.00000 -0.00000 -0.00000 0.29111 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 -0.00001 -0.00001 2.30469 D52 -0.82278 0.00000 0.00000 -0.00001 -0.00001 -0.82279 D53 0.05474 0.00000 0.00000 0.00001 0.00001 0.05475 D54 3.05489 0.00000 0.00000 0.00001 0.00001 3.05490 D55 -2.49650 -0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 -0.00000 0.00000 0.00000 0.00000 1.21947 D58 -2.06358 -0.00000 0.00000 0.00000 0.00000 -2.06357 D59 -0.20725 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0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.150611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709306 5.285950 7.306042 2 9 0 -1.132022 7.888719 3.767484 3 9 0 3.824094 9.716034 3.925527 4 8 0 3.137214 5.681924 4.877149 5 1 0 3.382494 5.430046 3.960838 6 7 0 5.340657 7.387227 0.975008 7 7 0 4.515240 5.989805 2.530347 8 7 0 5.004583 7.109621 3.115738 9 7 0 2.011225 7.549463 8.469800 10 7 0 -0.426692 9.364325 15.448288 11 6 0 4.737014 6.207073 1.248190 12 6 0 5.486757 7.928414 2.170748 13 6 0 4.929780 7.268123 4.558651 14 6 0 3.523754 6.994325 5.055544 15 6 0 2.376757 8.047384 4.913028 16 6 0 1.038653 7.524801 4.553893 17 6 0 0.082872 8.355029 4.103127 18 6 0 0.275903 9.786726 4.206006 19 6 0 1.551888 10.216157 4.186361 20 6 0 2.586335 9.399770 4.374127 21 6 0 3.027467 7.622838 6.287171 22 6 0 2.277747 6.933957 7.357445 23 6 0 1.070668 5.488976 8.885061 24 6 0 1.324035 6.746138 9.352988 25 6 0 0.940339 7.292944 10.667594 26 6 0 0.255271 6.518292 11.610223 27 6 0 -0.098497 7.045821 12.839112 28 6 0 0.231105 8.369210 13.147889 29 6 0 0.915542 9.152959 12.215288 30 6 0 1.264297 8.615007 10.988375 31 6 0 -0.132973 8.920107 14.420728 32 1 0 4.453438 5.489527 0.491689 33 1 0 5.923025 8.890450 2.394967 34 1 0 0.834133 6.469414 4.670635 35 1 0 -0.580797 10.405265 4.467076 36 1 0 3.631533 8.428680 6.690243 37 1 0 0.555309 4.676044 9.373819 38 1 0 -0.007117 5.490420 11.388522 39 1 0 -0.629006 6.437826 13.562588 40 1 0 1.170762 10.178719 12.454996 41 1 0 1.794298 9.215653 10.260200 42 1 0 5.267045 8.269194 4.807792 43 1 0 5.591562 6.537641 5.030702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231534 0.000000 3 F 5.960357 5.284614 0.000000 4 O 2.845213 4.932310 4.201361 0.000000 5 H 3.743088 5.144251 4.308822 0.981443 0.000000 6 N 7.595003 7.067178 4.053254 4.794781 4.071872 7 N 5.583542 6.085060 4.038439 2.738837 1.908599 8 N 5.634116 6.220104 2.973668 2.937338 2.483211 9 N 2.563002 5.666292 5.350788 4.202701 5.167499 10 N 9.353705 11.794748 12.286859 11.747786 12.725956 11 C 6.834694 6.604572 4.507146 4.000560 3.130008 12 C 6.900941 6.808772 3.006540 4.229855 3.724806 13 C 4.674250 6.144634 2.759647 2.414697 2.475884 14 C 3.357902 4.912768 2.962236 1.379723 1.914499 15 C 3.714502 3.694453 2.419573 2.484952 2.961188 16 C 3.610617 2.337243 3.599309 2.811522 3.198954 17 C 4.724743 1.343901 3.985050 4.132023 4.411721 18 C 5.649943 2.403536 3.559962 5.048459 5.356461 19 C 5.836449 3.577122 2.341170 4.852805 5.129214 20 C 5.127262 4.059245 1.353999 3.791949 4.069814 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042412 4.680727 2.908288 3.875456 23 C 1.715337 6.066316 7.074344 4.513446 5.440219 24 C 2.543732 6.207702 6.672923 4.945028 5.919851 25 C 3.989908 7.229187 7.722880 6.399289 7.376658 26 C 4.707320 8.081534 9.056302 7.371525 8.335280 27 C 6.081132 9.169138 10.097958 8.701891 9.672217 28 C 6.768955 9.491100 9.988767 9.169085 10.147505 29 C 6.299565 8.783861 8.803230 8.416186 9.385195 30 C 4.983997 7.642715 7.592670 7.032629 8.001063 31 C 8.198771 10.749580 11.244604 10.595275 11.573605 32 H 7.348953 6.905384 5.481850 4.582764 3.631178 33 H 7.407193 7.256788 2.725750 4.921038 4.569535 34 H 3.018590 2.587639 4.476114 2.442738 2.842224 35 H 6.285833 2.669510 4.491256 6.025091 6.380968 36 H 3.735093 5.614760 3.055816 3.328113 4.062448 37 H 2.445280 6.678274 8.109891 5.281862 6.153199 38 H 4.433347 8.068300 9.393098 7.233358 8.164778 39 H 6.777824 9.914745 11.110791 9.496981 10.454729 40 H 7.123268 9.274684 8.944612 9.028392 9.979598 41 H 4.916995 7.244271 6.670722 6.577835 7.518986 42 H 5.272429 6.494234 2.225723 3.351859 3.511357 43 H 4.670740 6.973358 3.800992 2.603777 2.692834 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149766 0.000000 10 N 15.705001 14.236688 13.662877 7.611600 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204233 14.605607 13 C 3.609086 2.433096 1.453518 4.888169 12.315439 14 C 4.484004 2.892876 2.443153 3.775323 11.368027 15 C 4.972778 3.805774 3.318904 3.610008 10.981136 16 C 5.597731 4.305533 4.239017 4.034951 11.145354 17 C 6.194036 5.264391 5.171965 4.841003 11.401360 18 C 6.469055 5.932657 5.542201 5.118264 11.272133 19 C 5.715803 5.420875 4.766330 5.066566 11.466098 20 C 4.815665 4.329903 3.560372 4.530885 11.476786 21 C 5.798745 4.358210 3.772316 2.408734 9.944348 22 C 7.093827 5.403580 5.045649 1.298928 8.870311 23 C 9.187225 7.245571 7.168491 2.302758 7.767649 24 C 9.313152 7.569958 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578007 2.458231 5.386504 26 C 11.820491 10.043445 9.749969 3.742852 4.826564 27 C 13.055954 11.343385 10.981325 4.878061 3.505848 28 C 13.238235 11.693912 11.181087 5.072015 2.591290 29 C 12.208331 10.805621 10.183187 4.219052 3.506930 30 C 10.880794 9.433904 8.845017 2.834873 4.828224 31 C 14.597868 13.098615 12.548910 6.472233 1.157359 32 H 2.149889 2.100054 3.132747 8.594067 16.202765 33 H 2.148282 3.227062 2.129413 7.348743 14.523521 34 H 5.899898 4.285021 4.496690 4.121371 11.230672 35 H 7.507777 7.015469 6.624489 5.558415 11.031515 36 H 6.055547 4.902427 4.049972 2.562273 9.697833 37 H 10.039427 8.014994 8.054930 3.345665 7.735857 38 H 11.859083 9.958332 9.807033 4.102719 5.627155 39 H 13.963718 12.180900 11.888032 5.843205 3.487290 40 H 12.528790 11.279680 10.551743 4.847799 3.489254 41 H 10.106167 8.806830 8.110773 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952644 12.117677 43 H 4.151313 2.776755 2.082976 5.066556 12.358625 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612194 1.516172 0.000000 15 C 4.731659 4.148054 2.692723 1.563600 0.000000 16 C 5.132442 5.062401 3.899586 2.590133 1.480741 17 C 5.867318 5.754829 4.988124 3.820770 2.452039 18 C 6.439262 5.894793 5.303422 4.366664 2.817584 19 C 5.903442 4.977916 4.498850 3.876072 2.431466 20 C 4.958852 3.928385 3.173279 2.670065 1.470810 21 C 5.506203 4.804833 2.594686 1.469092 1.578585 22 C 6.625659 6.179685 3.870167 2.618191 2.687880 23 C 8.501738 8.398493 6.064316 4.790501 4.901873 24 C 8.810605 8.385141 6.021589 4.834085 4.744966 25 C 10.213668 9.657645 7.296262 6.185330 5.978921 26 C 11.294007 10.883959 8.493406 7.339850 7.189662 27 C 12.587102 12.074271 9.690151 8.585295 8.363780 28 C 12.906622 12.178415 9.852155 8.844088 8.515887 29 C 11.981616 11.103526 8.848209 7.919873 7.528641 30 C 10.617396 9.800567 7.522713 6.552116 6.202386 31 C 14.303604 13.513949 11.208081 10.236550 9.872018 32 H 1.080547 3.136106 4.464358 4.894641 5.513935 33 H 3.149958 1.079869 2.880974 4.053451 4.430283 34 H 5.197540 5.479509 4.174302 2.767263 2.220008 35 H 7.501010 6.944286 6.341648 5.369184 3.808622 36 H 5.981101 4.911003 2.752458 2.177437 2.208696 37 H 9.265881 9.315648 7.002907 5.730060 5.880668 38 H 11.218142 11.004264 8.612800 7.405092 7.358868 39 H 13.434724 13.015314 10.614159 9.482874 9.297321 40 H 12.413082 11.377936 9.217052 8.392187 7.929583 41 H 9.946228 8.985013 6.792038 5.917242 5.504213 42 H 4.147776 2.668034 1.085340 2.173876 2.900696 43 H 3.891905 3.181913 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738554 4.072439 3.649115 2.647984 22 C 3.121595 4.174627 4.698642 4.621199 3.882737 23 C 4.785877 5.661880 6.402801 6.682484 6.159551 24 C 4.870223 5.629392 6.069199 6.227920 5.781368 25 C 6.118886 6.704886 6.957913 7.136214 6.837817 26 C 7.170672 7.730447 8.093548 8.394590 8.130058 27 C 8.376598 8.835404 9.065499 9.361886 9.187239 28 C 8.673058 9.045988 9.053653 9.244710 9.142650 29 C 7.833455 8.193728 8.059740 8.123977 8.020989 30 C 6.530086 6.990707 6.953444 6.993839 6.790575 31 C 10.033644 10.335318 10.259569 10.452788 10.419160 32 H 5.683714 6.352593 7.050806 6.664130 5.818024 33 H 5.512082 6.108345 5.997763 4.906468 3.912797 34 H 1.081342 2.107606 3.395889 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392219 4.390441 3.713411 2.720266 37 H 5.619673 6.445023 7.273474 7.654786 7.171859 38 H 7.207253 7.828861 8.374180 8.754097 8.438646 39 H 9.226006 9.678008 9.978959 10.341456 10.175428 40 H 8.335955 8.617602 8.306640 8.277499 8.240816 41 H 5.999327 6.448193 6.267768 6.160462 5.941976 42 H 4.300917 5.232550 5.251338 4.240192 2.941509 43 H 4.683035 5.874433 6.284338 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889918 2.424587 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446218 6.306975 5.212708 4.269676 2.795215 29 C 6.476424 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398464 31 C 8.821907 7.723103 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049410 9.481290 10.915275 33 H 5.014016 6.460813 8.788442 8.611785 9.788542 34 H 2.958764 3.085251 4.333427 4.716038 6.054172 35 H 4.906548 5.345605 6.812916 6.394508 7.102593 36 H 1.084779 2.124168 4.474049 3.904574 4.934748 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894755 4.629098 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760806 4.149638 6.477910 6.206918 7.349199 43 H 3.054661 4.068436 6.032766 6.077616 7.347034 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929156 13.251454 13.649179 12.782027 11.407001 33 H 11.075717 12.195965 12.177643 11.026446 9.778869 34 H 6.963860 8.241727 8.708428 8.008111 6.685989 35 H 8.175091 9.033796 8.953280 7.990125 7.009760 36 H 6.265375 7.323525 7.298468 6.198976 4.910444 37 H 2.912972 4.248713 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397007 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735902 9.743096 8.636412 7.371647 43 H 8.471510 9.675035 9.898378 8.962328 7.650787 31 32 33 34 35 31 C 0.000000 32 H 15.060617 0.000000 33 H 13.464580 4.165145 0.000000 34 H 10.099778 5.614546 6.077574 0.000000 35 H 10.073800 8.081566 6.991995 4.187409 0.000000 36 H 8.612398 6.909141 4.890150 3.967743 5.156848 37 H 6.630015 9.733930 9.761043 5.041216 7.628292 38 H 4.579614 11.774444 11.296496 6.840771 8.508304 39 H 2.672858 14.056277 13.178021 9.011582 9.923268 40 H 2.673562 13.262172 11.200349 8.629516 8.180840 41 H 4.594748 10.787903 8.888985 6.301348 6.373111 42 H 11.045018 5.197813 2.576431 4.786307 6.235074 43 H 11.252513 4.795468 3.548616 4.771523 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544999 0.000000 38 H 6.629251 2.244674 0.000000 39 H 8.327353 4.695984 2.451711 0.000000 40 H 6.507718 6.336550 4.950243 4.296534 0.000000 41 H 4.091375 4.788404 4.289005 4.949190 2.476574 42 H 2.498791 7.480627 8.879436 10.712786 8.882879 43 H 3.189330 6.905943 8.536027 10.559285 9.376623 41 42 43 41 H 0.000000 42 H 6.533339 0.000000 43 H 6.995614 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194837 0.0637208 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963398284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000027 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3184 1138. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001009 0.000000022 -0.000000413 2 9 0.000000409 0.000001841 -0.000000435 3 9 0.000001095 -0.000000275 0.000000683 4 8 -0.000000407 -0.000000107 -0.000000365 5 1 -0.000000613 -0.000000146 0.000000010 6 7 0.000000801 -0.000000401 0.000000054 7 7 -0.000000036 -0.000000189 0.000000014 8 7 0.000000307 -0.000000635 0.000000183 9 7 -0.000000290 -0.000000204 -0.000000100 10 7 -0.000000147 -0.000000740 -0.000001153 11 6 0.000000045 -0.000000426 0.000000328 12 6 0.000000839 -0.000000816 0.000000983 13 6 0.000000022 -0.000000713 0.000000433 14 6 -0.000000058 -0.000000780 0.000000032 15 6 0.000000625 0.000000735 0.000000383 16 6 0.000000111 0.000000944 -0.000000219 17 6 0.000001015 0.000001409 -0.000000152 18 6 0.000001370 0.000001176 0.000000066 19 6 0.000001531 0.000000810 0.000000229 20 6 0.000001327 0.000000214 0.000000211 21 6 0.000000186 -0.000000319 0.000000064 22 6 -0.000000460 -0.000000139 -0.000000048 23 6 -0.000001054 0.000000304 -0.000000589 24 6 -0.000000758 0.000000006 -0.000000223 25 6 -0.000000675 0.000000087 -0.000000197 26 6 -0.000000981 0.000000122 -0.000000591 27 6 -0.000001097 0.000000181 -0.000000325 28 6 -0.000000586 -0.000000342 -0.000000180 29 6 -0.000000063 -0.000000175 0.000000157 30 6 -0.000000221 -0.000000575 -0.000000110 31 6 -0.000000745 0.000000406 0.000001081 32 1 -0.000000017 0.000000070 -0.000000090 33 1 0.000001206 -0.000000904 0.000000733 34 1 -0.000000207 0.000000927 -0.000000420 35 1 0.000001588 0.000001670 0.000000136 36 1 0.000000397 -0.000000537 0.000000383 37 1 -0.000001611 0.000000246 -0.000000709 38 1 -0.000001533 0.000000158 -0.000000624 39 1 -0.000001452 0.000000148 -0.000000570 40 1 0.000000357 -0.000000462 0.000000285 41 1 0.000000297 -0.000000337 0.000000203 42 1 0.000000590 -0.000001008 0.000000552 43 1 -0.000000096 -0.000001245 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001217 RMS 0.000000113 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 140 DE= 2.82D-11 DEPred=-4.15D-11 R=-6.79D-01 Trust test=-6.79D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.15056912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50508287D-03 Quartic linear search produced a step of -0.75291. 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 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R4 2.55869 -0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 -0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 -0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 -0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R42 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 -0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 0.00000 2.09485 A7 2.28088 -0.00000 -0.00000 0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 -0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 -0.00000 0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 0.00000 1.92654 A13 2.21152 -0.00000 -0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 -0.00000 0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 -0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90624 -0.00000 -0.00000 0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 -0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 -0.00000 -0.00000 -0.00000 -0.00000 2.10688 A26 2.03456 -0.00000 -0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 -0.00000 -0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 -0.00000 -0.00000 -0.00000 2.08141 A30 2.10307 0.00000 0.00000 0.00000 0.00001 2.10308 A31 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 0.00000 -0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 -0.00000 0.00000 -0.00000 2.10872 A35 2.07285 0.00000 0.00000 -0.00000 0.00000 2.07285 A36 2.08528 0.00000 -0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 0.00000 -0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 -0.00000 0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 -0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 -0.00000 -0.00000 -0.00000 2.11815 A43 2.10004 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 -0.00000 0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 -0.00000 -0.00000 -0.00000 2.14945 A47 1.93179 -0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 -0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 -0.00000 0.00000 -0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 -0.00000 0.00000 -0.00000 1.99310 A56 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 -0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 -0.00000 -0.00000 0.00000 0.00000 2.12078 A59 2.08838 0.00000 0.00000 -0.00000 0.00000 2.08838 A60 2.07403 -0.00000 -0.00000 0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 -0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A65 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 0.00000 2.09314 A67 2.09314 -0.00000 -0.00000 0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A69 2.09593 0.00000 -0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 0.00000 2.09273 A72 2.09955 0.00000 -0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 0.00000 2.07562 A75 2.09889 -0.00000 -0.00000 0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 -0.00000 0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 -0.00001 0.00000 -0.00001 3.12702 D3 -0.00878 0.00000 0.00000 -0.00000 0.00000 -0.00877 D4 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D5 -0.81120 0.00000 0.00000 0.00000 0.00000 -0.81119 D6 1.74057 -0.00000 0.00000 0.00000 0.00000 1.74058 D7 2.96188 0.00000 0.00000 0.00000 0.00000 2.96188 D8 -0.00839 -0.00000 -0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 -0.00000 0.00000 0.00000 3.13378 D10 0.00811 -0.00000 -0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 -0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 0.00000 -0.00000 -0.00000 -0.00000 -3.13020 D19 0.00771 0.00000 -0.00000 -0.00000 -0.00001 0.00771 D20 -0.87467 0.00000 0.00001 -0.00000 0.00001 -0.87467 D21 -3.02941 0.00000 0.00001 -0.00000 0.00001 -3.02940 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-2.56472 -0.00000 0.00001 0.00000 0.00001 -2.56471 D41 2.45216 -0.00000 0.00001 0.00000 0.00001 2.45217 D42 -0.07120 -0.00000 0.00001 0.00000 0.00001 -0.07119 D43 0.09875 0.00000 -0.00000 -0.00000 -0.00001 0.09875 D44 2.66943 0.00000 -0.00000 -0.00000 -0.00001 2.66943 D45 -2.35803 0.00000 -0.00000 -0.00001 -0.00001 -2.35804 D46 0.21265 0.00000 -0.00000 -0.00000 -0.00001 0.21264 D47 -2.86460 -0.00000 0.00000 0.00000 0.00001 -2.86459 D48 0.29111 -0.00000 0.00000 0.00000 0.00001 0.29112 D49 -0.27051 -0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 -0.00000 -0.00000 0.00000 0.00000 2.88520 D51 2.30469 0.00000 0.00001 0.00001 0.00001 2.30471 D52 -0.82279 0.00000 0.00000 0.00001 0.00001 -0.82277 D53 0.05475 -0.00000 -0.00000 -0.00001 -0.00001 0.05474 D54 3.05490 -0.00000 -0.00001 -0.00001 -0.00001 3.05489 D55 -2.49650 0.00000 -0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 0.00000 -0.00000 -0.00000 -0.00000 0.50365 D57 1.21947 -0.00000 -0.00000 -0.00000 -0.00001 1.21946 D58 -2.06357 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0.00000 0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D96 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14016 -0.00000 -0.00000 0.00000 0.00000 3.14016 D100 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00090 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 0.00000 3.14118 D104 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.200739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709393 5.285918 7.306073 2 9 0 -1.132029 7.888725 3.767552 3 9 0 3.824095 9.716032 3.925527 4 8 0 3.137218 5.681920 4.877140 5 1 0 3.382488 5.430047 3.960825 6 7 0 5.340632 7.387232 0.974985 7 7 0 4.515217 5.989811 2.530325 8 7 0 5.004571 7.109622 3.115717 9 7 0 2.011233 7.549460 8.469796 10 7 0 -0.426759 9.364348 15.448252 11 6 0 4.736984 6.207081 1.248168 12 6 0 5.486743 7.928415 2.170726 13 6 0 4.929782 7.268120 4.558631 14 6 0 3.523762 6.994319 5.055539 15 6 0 2.376767 8.047386 4.913048 16 6 0 1.038656 7.524806 4.553933 17 6 0 0.082871 8.355034 4.103177 18 6 0 0.275907 9.786730 4.206048 19 6 0 1.551893 10.216159 4.186386 20 6 0 2.586340 9.399770 4.374142 21 6 0 3.027495 7.622827 6.287176 22 6 0 2.277783 6.933945 7.357454 23 6 0 1.070738 5.488950 8.885084 24 6 0 1.324062 6.746129 9.352993 25 6 0 0.940341 7.292942 10.667588 26 6 0 0.255237 6.518304 11.610201 27 6 0 -0.098550 7.045839 12.839083 28 6 0 0.231070 8.369222 13.147867 29 6 0 0.915542 9.152959 12.215281 30 6 0 1.264315 8.615000 10.988376 31 6 0 -0.133026 8.920126 14.420698 32 1 0 4.453397 5.489539 0.491666 33 1 0 5.923019 8.890447 2.394945 34 1 0 0.834136 6.469419 4.670681 35 1 0 -0.580788 10.405272 4.467129 36 1 0 3.631573 8.428663 6.690246 37 1 0 0.555405 4.676009 9.373853 38 1 0 -0.007168 5.490438 11.388494 39 1 0 -0.629087 6.437855 13.562546 40 1 0 1.170776 10.178714 12.454995 41 1 0 1.794343 9.215637 10.260213 42 1 0 5.267049 8.269191 4.807772 43 1 0 5.591572 6.537637 5.030672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231578 0.000000 3 F 5.960366 5.284616 0.000000 4 O 2.845210 4.932306 4.201360 0.000000 5 H 3.743088 5.144251 4.308820 0.981443 0.000000 6 N 7.595005 7.067197 4.053257 4.794782 4.071872 7 N 5.583536 6.085063 4.038435 2.738835 1.908596 8 N 5.634108 6.220108 2.973666 2.937337 2.483210 9 N 2.563002 5.666242 5.350784 4.202705 5.167502 10 N 9.353706 11.794643 12.286848 11.747792 12.725960 11 C 6.834695 6.604584 4.507145 4.000560 3.130007 12 C 6.900938 6.808787 3.006543 4.229856 3.724807 13 C 4.674234 6.144633 2.759645 2.414697 2.475884 14 C 3.357897 4.912766 2.962237 1.379723 1.914499 15 C 3.714520 3.694453 2.419573 2.484956 2.961194 16 C 3.610648 2.337243 3.599310 2.811522 3.198960 17 C 4.724785 1.343901 3.985051 4.132020 4.411722 18 C 5.649986 2.403536 3.559962 5.048458 5.356461 19 C 5.836482 3.577123 2.341170 4.852805 5.129213 20 C 5.127283 4.059246 1.353999 3.791949 4.069814 21 C 2.869963 4.870405 3.254760 2.401533 3.216553 22 C 1.744046 5.042402 4.680728 2.908291 3.875458 23 C 1.715336 6.066320 7.074348 4.513446 5.440219 24 C 2.543733 6.207661 6.672921 4.945031 5.919854 25 C 3.989908 7.229119 7.722874 6.399293 7.376661 26 C 4.707320 8.081442 9.056292 7.371531 8.335284 27 C 6.081133 9.169035 10.097948 8.701896 9.672221 28 C 6.768956 9.491008 9.988758 9.169090 10.147509 29 C 6.299566 8.783789 8.803224 8.416191 9.385198 30 C 4.983998 7.642658 7.592666 7.032633 8.001066 31 C 8.198772 10.749480 11.244594 10.595281 11.573610 32 H 7.348956 6.905397 5.481849 4.582763 3.631177 33 H 7.407189 7.256804 2.725758 4.921039 4.569535 34 H 3.018616 2.587639 4.476115 2.442738 2.842234 35 H 6.285883 2.669510 4.491256 6.025092 6.380970 36 H 3.735085 5.614764 3.055823 3.328113 4.062447 37 H 2.445280 6.678292 8.109897 5.281860 6.153198 38 H 4.433347 8.068200 9.393088 7.233364 8.164783 39 H 6.777824 9.914629 11.110779 9.496987 10.454733 40 H 7.123268 9.274622 8.944607 9.028396 9.979601 41 H 4.916996 7.244238 6.670722 6.577837 7.518988 42 H 5.272413 6.494229 2.225719 3.351859 3.511357 43 H 4.670713 6.973358 3.800989 2.603781 2.692838 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202647 6.631723 6.149772 0.000000 10 N 15.705007 14.236694 13.662890 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834769 15.436157 12 C 1.320615 2.198035 1.340119 7.204239 14.605619 13 C 3.609086 2.433097 1.453518 4.888180 12.315460 14 C 4.484007 2.892875 2.443154 3.775325 11.368031 15 C 4.972790 3.805778 3.318908 3.609987 10.981105 16 C 5.597749 4.305539 4.239024 4.034910 11.145292 17 C 6.194052 5.264393 5.171968 4.840960 11.401279 18 C 6.469066 5.932655 5.542201 5.118230 11.272058 19 C 5.715809 5.420871 4.766328 5.066546 11.466049 20 C 4.815673 4.329901 3.560372 4.530870 11.476756 21 C 5.798748 4.358208 3.772315 2.408735 9.944349 22 C 7.093831 5.403580 5.045649 1.298927 8.870310 23 C 9.187227 7.245568 7.168488 2.302758 7.767649 24 C 9.313156 7.569959 7.251337 1.377527 6.860949 25 C 10.645093 8.982924 8.578014 2.458231 5.386504 26 C 11.820495 10.043449 9.749979 3.742853 4.826564 27 C 13.055959 11.343391 10.981336 4.878061 3.505848 28 C 13.238240 11.693917 11.181097 5.072015 2.591290 29 C 12.208336 10.805625 10.183194 4.219052 3.506930 30 C 10.880799 9.433907 8.845023 2.834873 4.828224 31 C 14.597873 13.098621 12.548921 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594068 16.202763 33 H 2.148282 3.227062 2.129413 7.348751 14.523536 34 H 5.899921 4.285033 4.496699 4.121326 11.230605 35 H 7.507786 7.015467 6.624489 5.558380 11.031424 36 H 6.055549 4.902424 4.049969 2.562284 9.697847 37 H 10.039429 8.014990 8.054925 3.345665 7.735857 38 H 11.859088 9.958337 9.807044 4.102720 5.627155 39 H 13.963723 12.180907 11.888044 5.843205 3.487289 40 H 12.528795 11.279683 10.551749 4.847798 3.489255 41 H 10.106171 8.806831 8.110776 2.455357 5.645454 42 H 3.933640 3.308713 2.067980 4.952654 12.117700 43 H 4.151311 2.776758 2.082977 5.066575 12.358664 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072803 3.612198 1.516172 0.000000 15 C 4.731669 4.148064 2.692722 1.563602 0.000000 16 C 5.132456 5.062416 3.899586 2.590131 1.480741 17 C 5.867328 5.754842 4.988123 3.820768 2.452040 18 C 6.439266 5.894802 5.303421 4.366664 2.817584 19 C 5.903442 4.977922 4.498848 3.876074 2.431467 20 C 4.958855 3.928392 3.173277 2.670066 1.470810 21 C 5.506204 4.804835 2.594683 1.469092 1.578583 22 C 6.625661 6.179689 3.870167 2.618191 2.687875 23 C 8.501738 8.398493 6.064311 4.790499 4.901875 24 C 8.810607 8.385146 6.021595 4.834086 4.744952 25 C 10.213670 9.657653 7.296274 6.185332 5.978899 26 C 11.294009 10.883968 8.493424 7.339853 7.189635 27 C 12.587104 12.074281 9.690171 8.585298 8.363750 28 C 12.906624 12.178425 9.852173 8.844091 8.515858 29 C 11.981618 11.103534 8.848222 7.919876 7.528617 30 C 10.617398 9.800574 7.522723 6.552119 6.202366 31 C 14.303606 13.513960 11.208101 10.236554 9.871988 32 H 1.080547 3.136106 4.464358 4.894642 5.513945 33 H 3.149958 1.079869 2.880973 4.053455 4.430293 34 H 5.197561 5.479526 4.174302 2.767260 2.220008 35 H 7.501014 6.944295 6.341647 5.369186 3.808622 36 H 5.981101 4.911004 2.752452 2.177436 2.208697 37 H 9.265880 9.315647 7.002898 5.730056 5.880674 38 H 11.218144 11.004273 8.612820 7.405096 7.358841 39 H 13.434726 13.015326 10.614182 9.482878 9.297288 40 H 12.413084 11.377944 9.217063 8.392190 7.929561 41 H 9.946230 8.985019 6.792043 5.917244 5.504199 42 H 4.147776 2.668033 1.085340 2.173875 2.900691 43 H 3.891905 3.181909 1.092883 2.117785 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639928 3.738555 4.072445 3.649122 2.647988 22 C 3.121584 4.174620 4.698644 4.621204 3.882738 23 C 4.785876 5.661886 6.402815 6.682498 6.159558 24 C 4.870192 5.629361 6.069178 6.227909 5.781359 25 C 6.118840 6.704833 6.957869 7.136188 6.837799 26 C 7.170615 7.730375 8.093486 8.394551 8.130033 27 C 8.376536 8.835324 9.065428 9.361840 9.187211 28 C 8.673001 9.045916 9.053588 9.244669 9.142624 29 C 7.833409 8.193672 8.059690 8.123946 8.020969 30 C 6.530046 6.990662 6.953407 6.993817 6.790560 31 C 10.033585 10.335240 10.259498 10.452742 10.419131 32 H 5.683729 6.352603 7.050810 6.664129 5.818026 33 H 5.512097 6.108359 5.997774 4.906477 3.912807 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392224 4.390453 3.713425 2.720275 37 H 5.619681 6.445041 7.273500 7.654807 7.171871 38 H 7.207193 7.828784 8.374114 8.754055 8.438619 39 H 9.225938 9.677919 9.978879 10.341404 10.175396 40 H 8.335914 8.617552 8.306597 8.277472 8.240798 41 H 5.999300 6.448168 6.267751 6.160455 5.941969 42 H 4.300913 5.232545 5.251333 4.240188 2.941504 43 H 4.683036 5.874433 6.284338 5.528413 4.201696 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102458 4.727505 3.025041 2.507844 1.399269 27 C 7.282346 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511642 4.953711 3.761969 2.419841 30 C 5.118056 4.127548 3.772730 2.484095 1.398463 31 C 8.821908 7.723103 6.623068 5.703596 4.229146 32 H 6.338142 7.345656 9.049412 9.481291 10.915274 33 H 5.014019 6.460817 8.788443 8.611791 9.788551 34 H 2.958755 3.085231 4.333416 4.715998 6.054120 35 H 4.906555 5.345608 6.812936 6.394486 7.102544 36 H 1.084779 2.124170 4.474047 3.904581 4.934758 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307116 4.853245 2.725609 2.737188 2.160209 39 H 8.228351 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143200 5.894756 4.629098 3.402293 41 H 4.454518 3.723686 4.037669 2.672580 2.142901 42 H 2.760801 4.149636 6.477904 6.206924 7.349211 43 H 3.054656 4.068436 6.032758 6.077628 7.347057 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649177 12.782027 11.407001 33 H 11.075729 12.195978 12.177656 11.026457 9.778878 34 H 6.963796 8.241659 8.708365 8.008059 6.685943 35 H 8.175019 9.033712 8.953202 7.990066 7.009717 36 H 6.265387 7.323538 7.298481 6.198987 4.910454 37 H 2.912971 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628842 9.735923 9.743115 8.636426 7.371657 43 H 8.471543 9.675072 9.898411 8.962353 7.650805 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464595 4.165145 0.000000 34 H 10.099713 5.614569 6.077589 0.000000 35 H 10.073713 8.081569 6.992006 4.187408 0.000000 36 H 8.612412 6.909141 4.890152 3.967737 5.156861 37 H 6.630016 9.733931 9.761042 5.041214 7.628325 38 H 4.579614 11.774442 11.296509 6.840702 8.508227 39 H 2.672859 14.056274 13.178035 9.011508 9.923172 40 H 2.673562 13.262171 11.200360 8.629469 8.180789 41 H 4.594748 10.787904 8.888991 6.301316 6.373092 42 H 11.045039 5.197813 2.576430 4.786303 6.235069 43 H 11.252549 4.795469 3.548610 4.771524 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544995 0.000000 38 H 6.629264 2.244674 0.000000 39 H 8.327367 4.695984 2.451710 0.000000 40 H 6.507729 6.336551 4.950243 4.296534 0.000000 41 H 4.091382 4.788405 4.289005 4.949190 2.476574 42 H 2.498784 7.480618 8.879456 10.712809 8.882891 43 H 3.189319 6.905929 8.536065 10.559328 9.376643 41 42 43 41 H 0.000000 42 H 6.533343 0.000000 43 H 6.995622 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194849 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967759403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000057 -0.000039 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. B after Tr= 0.000065 -0.000039 0.000027 Rot= 1.000000 0.000001 -0.000000 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2680 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1159 226. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 0.000000243 -0.000000545 2 9 0.000000425 0.000001877 -0.000000447 3 9 0.000001245 -0.000000249 0.000000602 4 8 -0.000000606 -0.000000212 -0.000000107 5 1 -0.000000546 -0.000000113 -0.000000206 6 7 0.000000743 -0.000000546 0.000000291 7 7 -0.000000017 -0.000000267 0.000000115 8 7 0.000000345 -0.000000716 0.000000269 9 7 -0.000000113 -0.000000239 0.000000129 10 7 -0.000000332 -0.000000398 -0.000000404 11 6 0.000000148 -0.000000174 0.000000065 12 6 0.000000757 -0.000000686 0.000000799 13 6 0.000000089 -0.000000850 0.000000397 14 6 0.000000309 0.000000015 0.000000125 15 6 0.000000243 -0.000000070 -0.000000002 16 6 0.000000381 0.000000807 -0.000000148 17 6 0.000000937 0.000001622 -0.000000116 18 6 0.000001273 0.000001148 0.000000070 19 6 0.000001456 0.000000761 0.000000338 20 6 0.000001393 0.000000300 0.000000336 21 6 -0.000000029 -0.000000318 0.000000255 22 6 -0.000000269 -0.000000255 -0.000000181 23 6 -0.000001249 0.000000197 -0.000000432 24 6 -0.000000677 0.000000011 -0.000000318 25 6 -0.000000646 -0.000000040 -0.000000188 26 6 -0.000001104 0.000000104 -0.000000420 27 6 -0.000001031 0.000000080 -0.000000428 28 6 -0.000000546 -0.000000194 -0.000000144 29 6 -0.000000115 -0.000000325 0.000000120 30 6 -0.000000161 -0.000000314 -0.000000007 31 6 -0.000000547 -0.000000010 0.000000203 32 1 -0.000000030 0.000000030 -0.000000050 33 1 0.000001214 -0.000000927 0.000000690 34 1 -0.000000174 0.000001016 -0.000000397 35 1 0.000001643 0.000001633 0.000000081 36 1 0.000000288 -0.000000447 0.000000260 37 1 -0.000001618 0.000000277 -0.000000714 38 1 -0.000001522 0.000000213 -0.000000641 39 1 -0.000001437 0.000000159 -0.000000565 40 1 0.000000345 -0.000000458 0.000000275 41 1 0.000000237 -0.000000365 0.000000197 42 1 0.000000647 -0.000001061 0.000000561 43 1 -0.000000196 -0.000001257 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000055 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.27D-12 DEPred=-5.20D-12 R=-4.37D-01 Trust test=-4.37D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.04362569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50508266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 -0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00001 -0.00001 2.10307 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 -0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A44 2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14945 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 -0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 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2.45217 -0.00000 0.00000 -0.00001 -0.00001 2.45216 D42 -0.07119 -0.00000 0.00000 -0.00001 -0.00001 -0.07120 D43 0.09875 0.00000 0.00000 0.00001 0.00001 0.09875 D44 2.66943 0.00000 0.00000 0.00001 0.00001 2.66944 D45 -2.35804 0.00000 0.00000 0.00001 0.00001 -2.35803 D46 0.21264 0.00000 0.00000 0.00001 0.00001 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30471 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82277 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 0.00000 0.00000 -0.00000 -0.00000 1.21945 D58 -2.06358 0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92504 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10407 -0.00000 0.00000 -0.00003 -0.00003 -0.10410 D76 3.01148 -0.00000 0.00000 -0.00003 -0.00003 3.01145 D77 1.23213 -0.00000 0.00000 -0.00003 -0.00003 1.23210 D78 -1.93550 -0.00000 0.00000 -0.00003 -0.00003 -1.93553 D79 -2.69907 -0.00000 0.00000 -0.00003 -0.00003 -2.69911 D80 0.41648 -0.00000 0.00000 -0.00003 -0.00003 0.41645 D81 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D83 3.14149 -0.00000 0.00000 0.00001 0.00001 3.14150 D84 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12855 0.00000 0.00000 0.00009 0.00009 -3.12846 D86 0.01307 0.00000 0.00000 0.00009 0.00009 0.01317 D87 0.01319 0.00000 0.00000 0.00010 0.00010 0.01329 D88 -3.12836 0.00000 0.00000 0.00010 0.00010 -3.12826 D89 -3.14098 0.00000 0.00000 0.00001 0.00001 -3.14097 D90 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D91 0.00058 -0.00000 0.00000 0.00001 0.00001 0.00059 D92 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D94 -0.00004 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 D95 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14016 0.00000 0.00000 -0.00001 -0.00001 3.14015 D100 -0.00090 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.834820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709329 5.285939 7.306050 2 9 0 -1.132016 7.888757 3.767502 3 9 0 3.824119 9.716031 3.925545 4 8 0 3.137202 5.681921 4.877145 5 1 0 3.382474 5.430043 3.960832 6 7 0 5.340642 7.387224 0.975000 7 7 0 4.515215 5.989802 2.530334 8 7 0 5.004575 7.109608 3.115730 9 7 0 2.011231 7.549458 8.469801 10 7 0 -0.426736 9.364334 15.448268 11 6 0 4.736985 6.207075 1.248178 12 6 0 5.486754 7.928401 2.170744 13 6 0 4.929781 7.268104 4.558644 14 6 0 3.523756 6.994318 5.055543 15 6 0 2.376767 8.047390 4.913039 16 6 0 1.038657 7.524820 4.553906 17 6 0 0.082883 8.355057 4.103142 18 6 0 0.275927 9.786751 4.206021 19 6 0 1.551917 10.216172 4.186375 20 6 0 2.586356 9.399775 4.374141 21 6 0 3.027480 7.622830 6.287175 22 6 0 2.277759 6.933950 7.357449 23 6 0 1.070688 5.488966 8.885067 24 6 0 1.324046 6.746132 9.352991 25 6 0 0.940342 7.292940 10.667593 26 6 0 0.255319 6.518272 11.610242 27 6 0 -0.098461 7.045804 12.839126 28 6 0 0.231084 8.369214 13.147879 29 6 0 0.915478 9.152978 12.215259 30 6 0 1.264244 8.615022 10.988350 31 6 0 -0.133006 8.920115 14.420713 32 1 0 4.453395 5.489538 0.491673 33 1 0 5.923035 8.890431 2.394965 34 1 0 0.834128 6.469434 4.670648 35 1 0 -0.580765 10.405299 4.467095 36 1 0 3.631555 8.428666 6.690247 37 1 0 0.555332 4.676033 9.373825 38 1 0 -0.007021 5.490383 11.388562 39 1 0 -0.628934 6.437797 13.562617 40 1 0 1.170654 10.178753 12.454948 41 1 0 1.794211 9.215681 10.260162 42 1 0 5.267059 8.269170 4.807789 43 1 0 5.591559 6.537612 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960357 5.284618 0.000000 4 O 2.845207 4.932307 4.201362 0.000000 5 H 3.743082 5.144246 4.308826 0.981443 0.000000 6 N 7.595000 7.067171 4.053258 4.794783 4.071875 7 N 5.583536 6.085050 4.038441 2.738838 1.908600 8 N 5.634110 6.220099 2.973670 2.937338 2.483213 9 N 2.563002 5.666281 5.350781 4.202699 5.167497 10 N 9.353705 11.794704 12.286847 11.747786 12.725955 11 C 6.834691 6.604561 4.507148 4.000562 3.130011 12 C 6.900935 6.808768 3.006543 4.229855 3.724809 13 C 4.674240 6.144632 2.759647 2.414697 2.475885 14 C 3.357898 4.912767 2.962234 1.379724 1.914500 15 C 3.714510 3.694452 2.419573 2.484953 2.961190 16 C 3.610635 2.337243 3.599311 2.811521 3.198954 17 C 4.724767 1.343902 3.985051 4.132021 4.411718 18 C 5.649967 2.403536 3.559962 5.048458 5.356459 19 C 5.836467 3.577123 2.341170 4.852806 5.129214 20 C 5.127271 4.059246 1.353998 3.791950 4.069815 21 C 2.869963 4.870408 3.254753 2.401531 3.216552 22 C 1.744046 5.042414 4.680722 2.908286 3.875454 23 C 1.715337 6.066331 7.074342 4.513441 5.440214 24 C 2.543732 6.207698 6.672918 4.945026 5.919848 25 C 3.989908 7.229171 7.722872 6.399287 7.376655 26 C 4.707319 8.081552 9.056299 7.371521 8.335275 27 C 6.081132 9.169142 10.097954 8.701887 9.672213 28 C 6.768956 9.491067 9.988756 9.169084 10.147503 29 C 6.299565 8.783796 8.803214 8.416188 9.385195 30 C 4.983998 7.642655 7.592654 7.032630 8.001063 31 C 8.198772 10.749540 11.244593 10.595275 11.573604 32 H 7.348951 6.905370 5.481852 4.582766 3.631181 33 H 7.407188 7.256787 2.725755 4.921039 4.569537 34 H 3.018606 2.587638 4.476116 2.442738 2.842225 35 H 6.285860 2.669512 4.491255 6.025091 6.380967 36 H 3.735090 5.614762 3.055808 3.328113 4.062448 37 H 2.445280 6.678293 8.109890 5.281856 6.153192 38 H 4.433346 8.068356 9.393101 7.233352 8.164772 39 H 6.777823 9.914769 11.110790 9.496976 10.454724 40 H 7.123268 9.274594 8.944590 9.028395 9.979599 41 H 4.916996 7.244181 6.670700 6.577838 7.518989 42 H 5.272420 6.494234 2.225722 3.351859 3.511358 43 H 4.670724 6.973356 3.800991 2.603776 2.692834 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631721 6.149768 0.000000 10 N 15.705003 14.236691 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320616 2.198035 1.340119 7.204233 14.605613 13 C 3.609086 2.433097 1.453518 4.888173 12.315452 14 C 4.484003 2.892875 2.443152 3.775323 11.368029 15 C 4.972778 3.805773 3.318905 3.610001 10.981121 16 C 5.597729 4.305529 4.239016 4.034939 11.145327 17 C 6.194029 5.264382 5.171960 4.840994 11.401326 18 C 6.469046 5.932648 5.542196 5.118259 11.272102 19 C 5.715795 5.420868 4.766326 5.066564 11.466078 20 C 4.815663 4.329900 3.560371 4.530880 11.476771 21 C 5.798744 4.358209 3.772315 2.408734 9.944349 22 C 7.093826 5.403578 5.045647 1.298928 8.870311 23 C 9.187222 7.245567 7.168486 2.302758 7.767648 24 C 9.313151 7.569956 7.251333 1.377527 6.860949 25 C 10.645088 8.982921 8.578009 2.458231 5.386504 26 C 11.820489 10.043441 9.749966 3.742852 4.826564 27 C 13.055953 11.343383 10.981324 4.878060 3.505847 28 C 13.238235 11.693914 11.181092 5.072015 2.591290 29 C 12.208333 10.805626 10.183197 4.219053 3.506930 30 C 10.880795 9.433908 8.845027 2.834874 4.828224 31 C 14.597869 13.098618 12.548916 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348745 14.523529 34 H 5.899900 4.285020 4.496690 4.121357 11.230642 35 H 7.507767 7.015459 6.624484 5.558410 11.031477 36 H 6.055545 4.902426 4.049971 2.562278 9.697842 37 H 10.039423 8.014989 8.054925 3.345665 7.735857 38 H 11.859080 9.958325 9.807024 4.102718 5.627154 39 H 13.963716 12.180896 11.888028 5.843205 3.487288 40 H 12.528792 11.279687 10.551757 4.847800 3.489255 41 H 10.106169 8.806837 8.110788 2.455359 5.645454 42 H 3.933639 3.308714 2.067981 4.952649 12.117693 43 H 4.151313 2.776756 2.082976 5.066565 12.358650 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072801 3.612194 1.516171 0.000000 15 C 4.731658 4.148055 2.692724 1.563602 0.000000 16 C 5.132438 5.062401 3.899586 2.590132 1.480741 17 C 5.867308 5.754826 4.988123 3.820769 2.452039 18 C 6.439251 5.894789 5.303422 4.366664 2.817584 19 C 5.903432 4.977912 4.498851 3.876073 2.431467 20 C 4.958848 3.928385 3.173279 2.670065 1.470811 21 C 5.506202 4.804832 2.594686 1.469092 1.578584 22 C 6.625657 6.179684 3.870166 2.618190 2.687879 23 C 8.501735 8.398489 6.064311 4.790499 4.901876 24 C 8.810603 8.385140 6.021589 4.834085 4.744962 25 C 10.213667 9.657646 7.296266 6.185330 5.978914 26 C 11.294004 10.883956 8.493401 7.339848 7.189664 27 C 12.587100 12.074270 9.690151 8.585294 8.363778 28 C 12.906621 12.178419 9.852165 8.844089 8.515874 29 C 11.981616 11.103533 8.848227 7.919877 7.528619 30 C 10.617396 9.800573 7.522730 6.552120 6.202364 31 C 14.303603 13.513954 11.208093 10.236552 9.872005 32 H 1.080547 3.136106 4.464358 4.894641 5.513934 33 H 3.149958 1.079869 2.880973 4.053451 4.430286 34 H 5.197540 5.479510 4.174302 2.767263 2.220008 35 H 7.500998 6.944281 6.341648 5.369185 3.808621 36 H 5.981100 4.911002 2.752458 2.177437 2.208695 37 H 9.265876 9.315644 7.002900 5.730057 5.880671 38 H 11.218138 11.004257 8.612786 7.405088 7.358881 39 H 13.434721 13.015311 10.614153 9.482872 9.297324 40 H 12.413083 11.377946 9.217078 8.392193 7.929553 41 H 9.946229 8.985023 6.792066 5.917248 5.504180 42 H 4.147776 2.668033 1.085340 2.173876 2.900698 43 H 3.891906 3.181911 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738556 4.072443 3.649119 2.647985 22 C 3.121594 4.174630 4.698648 4.621205 3.882738 23 C 4.785884 5.661894 6.402817 6.682497 6.159556 24 C 4.870217 5.629390 6.069202 6.227923 5.781366 25 C 6.118873 6.704875 6.957905 7.136211 6.837811 26 C 7.170678 7.730463 8.093569 8.394607 8.130065 27 C 8.376596 8.835408 9.065509 9.361895 9.187241 28 C 8.673035 9.045962 9.053631 9.244696 9.142639 29 C 7.833415 8.193676 8.059688 8.123941 8.020965 30 C 6.530046 6.990657 6.953395 6.993805 6.790551 31 C 10.033619 10.335287 10.259542 10.452770 10.419146 32 H 5.683709 6.352581 7.050791 6.664117 5.818019 33 H 5.512084 6.108344 5.997761 4.906466 3.912799 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392220 4.390445 3.713415 2.720265 37 H 5.619681 6.445039 7.273493 7.654800 7.171865 38 H 7.207281 7.828907 8.374230 8.754134 8.438664 39 H 9.226015 9.678028 9.978985 10.341477 10.175436 40 H 8.335901 8.617527 8.306563 8.277443 8.240780 41 H 5.999269 6.448116 6.267689 6.160404 5.941938 42 H 4.300918 5.232550 5.251340 4.240195 2.941511 43 H 4.683035 5.874432 6.284339 5.528415 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615178 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014015 6.460813 8.788439 8.611785 9.788544 34 H 2.958762 3.085247 4.333430 4.716028 6.054156 35 H 4.906552 5.345612 6.812937 6.394512 7.102585 36 H 1.084779 2.124170 4.474049 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760806 4.149637 6.477905 6.206920 7.349205 43 H 3.054662 4.068436 6.032758 6.077619 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782023 11.406997 33 H 11.075715 12.195965 12.177649 11.026456 9.778878 34 H 6.963862 8.241721 8.708403 8.008070 6.685949 35 H 8.175118 9.033810 8.953254 7.990062 7.009702 36 H 6.265375 7.323527 7.298476 6.198989 4.910457 37 H 2.912973 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628820 9.735903 9.743108 8.636434 7.371667 43 H 8.471503 9.675035 9.898397 8.962363 7.650819 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099750 5.614546 6.077576 0.000000 35 H 10.073766 8.081550 6.991993 4.187408 0.000000 36 H 8.612407 6.909140 4.890149 3.967741 5.156852 37 H 6.630016 9.733927 9.761039 5.041220 7.628316 38 H 4.579615 11.774443 11.296489 6.840793 8.508365 39 H 2.672859 14.056275 13.178018 9.011585 9.923301 40 H 2.673562 13.262167 11.200364 8.629463 8.180745 41 H 4.594748 10.787900 8.888998 6.301293 6.373015 42 H 11.045032 5.197813 2.576430 4.786307 6.235076 43 H 11.252535 4.795470 3.548615 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507735 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788405 4.289005 4.949190 2.476574 42 H 2.498792 7.480622 8.879422 10.712781 8.882909 43 H 3.189332 6.905933 8.536003 10.559277 9.376671 41 42 43 41 H 0.000000 42 H 6.533370 0.000000 43 H 6.995663 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966513428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000081 0.000058 -0.000039 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3313 1215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2509 1740. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001081 0.000000029 -0.000000356 2 9 0.000000752 0.000002076 -0.000000370 3 9 0.000001485 -0.000000254 0.000000511 4 8 -0.000000380 0.000000072 -0.000000336 5 1 -0.000000577 0.000000014 -0.000000076 6 7 0.000000761 -0.000000304 0.000000551 7 7 -0.000000184 -0.000000399 0.000000033 8 7 0.000000364 -0.000000580 0.000000406 9 7 -0.000000251 -0.000000148 -0.000000192 10 7 -0.000000542 -0.000000024 0.000000344 11 6 0.000000231 -0.000000279 0.000000230 12 6 0.000000833 -0.000000701 0.000000146 13 6 0.000000250 -0.000000749 0.000000230 14 6 -0.000000388 -0.000000902 0.000000286 15 6 0.000000873 0.000000626 0.000000080 16 6 0.000000184 0.000001004 -0.000000231 17 6 0.000000533 0.000000943 -0.000000191 18 6 0.000001482 0.000001494 0.000000125 19 6 0.000001634 0.000000732 0.000000345 20 6 0.000000819 -0.000000024 0.000000421 21 6 0.000000189 -0.000000058 -0.000000080 22 6 -0.000000357 -0.000000090 0.000000059 23 6 -0.000001167 0.000000129 -0.000000639 24 6 -0.000000736 -0.000000062 -0.000000140 25 6 -0.000000684 -0.000000064 -0.000000257 26 6 -0.000001102 0.000000036 -0.000000479 27 6 -0.000001136 -0.000000009 -0.000000314 28 6 -0.000000527 -0.000000123 -0.000000151 29 6 -0.000000003 -0.000000222 0.000000035 30 6 -0.000000133 -0.000000241 0.000000046 31 6 -0.000000362 -0.000000447 -0.000000495 32 1 -0.000000029 0.000000020 0.000000032 33 1 0.000001220 -0.000000945 0.000000824 34 1 -0.000000193 0.000000899 -0.000000366 35 1 0.000001503 0.000001560 0.000000040 36 1 0.000000382 -0.000000697 0.000000444 37 1 -0.000001632 0.000000351 -0.000000666 38 1 -0.000001573 0.000000251 -0.000000638 39 1 -0.000001454 0.000000169 -0.000000595 40 1 0.000000376 -0.000000465 0.000000289 41 1 0.000000272 -0.000000395 0.000000218 42 1 0.000000569 -0.000001019 0.000000559 43 1 -0.000000221 -0.000001209 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000062 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -4.55D-12 DEPred=-3.83D-11 R= 1.19D-01 Trust test= 1.19D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.42890221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67545 0.32455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49295 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 -0.00000 0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.354351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709346 5.285934 7.306056 2 9 0 -1.132021 7.888745 3.767514 3 9 0 3.824109 9.716030 3.925535 4 8 0 3.137207 5.681921 4.877144 5 1 0 3.382480 5.430045 3.960830 6 7 0 5.340641 7.387226 0.974997 7 7 0 4.515218 5.989805 2.530334 8 7 0 5.004575 7.109613 3.115728 9 7 0 2.011230 7.549459 8.469799 10 7 0 -0.426738 9.364336 15.448266 11 6 0 4.736988 6.207076 1.248177 12 6 0 5.486752 7.928406 2.170740 13 6 0 4.929781 7.268110 4.558642 14 6 0 3.523757 6.994319 5.055542 15 6 0 2.376766 8.047388 4.913040 16 6 0 1.038656 7.524814 4.553912 17 6 0 0.082878 8.355048 4.103150 18 6 0 0.275919 9.786743 4.206027 19 6 0 1.551907 10.216167 4.186375 20 6 0 2.586350 9.399773 4.374138 21 6 0 3.027482 7.622830 6.287174 22 6 0 2.277764 6.933950 7.357450 23 6 0 1.070701 5.488963 8.885072 24 6 0 1.324050 6.746132 9.352991 25 6 0 0.940342 7.292941 10.667592 26 6 0 0.255291 6.518283 11.610228 27 6 0 -0.098490 7.045816 12.839113 28 6 0 0.231083 8.369216 13.147877 29 6 0 0.915503 9.152971 12.215268 30 6 0 1.264270 8.615014 10.988360 31 6 0 -0.133008 8.920117 14.420711 32 1 0 4.453400 5.489537 0.491673 33 1 0 5.923031 8.890437 2.394960 34 1 0 0.834130 6.469428 4.670655 35 1 0 -0.580775 10.405289 4.467101 36 1 0 3.631557 8.428667 6.690246 37 1 0 0.555352 4.676026 9.373833 38 1 0 -0.007072 5.490402 11.388539 39 1 0 -0.628985 6.437816 13.562594 40 1 0 1.170701 10.178738 12.454967 41 1 0 1.794258 9.215665 10.260181 42 1 0 5.267054 8.269178 4.807785 43 1 0 5.591562 6.537622 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231564 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144249 4.308823 0.981443 0.000000 6 N 7.595001 7.067180 4.053255 4.794782 4.071874 7 N 5.583536 6.085055 4.038437 2.738836 1.908598 8 N 5.634109 6.220103 2.973667 2.937338 2.483212 9 N 2.563002 5.666270 5.350784 4.202701 5.167499 10 N 9.353705 11.794691 12.286851 11.747788 12.725956 11 C 6.834692 6.604569 4.507145 4.000561 3.130009 12 C 6.900936 6.808775 3.006541 4.229856 3.724808 13 C 4.674239 6.144633 2.759646 2.414697 2.475884 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961191 16 C 3.610638 2.337243 3.599310 2.811522 3.198956 17 C 4.724771 1.343901 3.985050 4.132021 4.411720 18 C 5.649971 2.403536 3.559962 5.048459 5.356460 19 C 5.836470 3.577123 2.341170 4.852806 5.129214 20 C 5.127274 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042410 4.680726 2.908288 3.875455 23 C 1.715336 6.066328 7.074345 4.513443 5.440215 24 C 2.543732 6.207688 6.672921 4.945027 5.919850 25 C 3.989908 7.229159 7.722875 6.399289 7.376657 26 C 4.707320 8.081520 9.056299 7.371524 8.335278 27 C 6.081132 9.169112 10.097955 8.701890 9.672216 28 C 6.768956 9.491054 9.988761 9.169086 10.147505 29 C 6.299566 8.783801 8.803221 8.416189 9.385196 30 C 4.983998 7.642663 7.592662 7.032631 8.001064 31 C 8.198772 10.749528 11.244597 10.595277 11.573606 32 H 7.348952 6.905379 5.481848 4.582764 3.631179 33 H 7.407188 7.256793 2.725754 4.921039 4.569536 34 H 3.018608 2.587638 4.476115 2.442739 2.842228 35 H 6.285865 2.669511 4.491255 6.025092 6.380968 36 H 3.735089 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678293 8.109893 5.281857 6.153194 38 H 4.433347 8.068306 9.393099 7.233356 8.164775 39 H 6.777824 9.914727 11.110789 9.496980 10.454727 40 H 7.123268 9.274612 8.944600 9.028395 9.979600 41 H 4.916996 7.244207 6.670712 6.577838 7.518988 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670722 6.973357 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149769 0.000000 10 N 15.705004 14.236691 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315453 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972781 3.805774 3.318905 3.609998 10.981119 16 C 5.597735 4.305532 4.239018 4.034932 11.145320 17 C 6.194037 5.264386 5.171963 4.840985 11.401317 18 C 6.469053 5.932650 5.542198 5.118251 11.272094 19 C 5.715799 5.420869 4.766327 5.066560 11.466073 20 C 4.815665 4.329899 3.560371 4.530878 11.476770 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168487 2.302758 7.767649 24 C 9.313152 7.569956 7.251334 1.377527 6.860949 25 C 10.645089 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043443 9.749970 3.742852 4.826564 27 C 13.055955 11.343385 10.981327 4.878061 3.505847 28 C 13.238236 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805625 10.183195 4.219053 3.506930 30 C 10.880796 9.433907 8.845024 2.834874 4.828224 31 C 14.597870 13.098618 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523531 34 H 5.899906 4.285023 4.496693 4.121350 11.230635 35 H 7.507774 7.015462 6.624486 5.558403 11.031468 36 H 6.055547 4.902426 4.049971 2.562279 9.697842 37 H 10.039425 8.014988 8.054925 3.345665 7.735857 38 H 11.859082 9.958328 9.807031 4.102719 5.627155 39 H 13.963718 12.180899 11.888033 5.843205 3.487289 40 H 12.528793 11.279685 10.551753 4.847799 3.489255 41 H 10.106170 8.806834 8.110783 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117693 43 H 4.151313 2.776757 2.082976 5.066567 12.358650 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731661 4.148057 2.692723 1.563602 0.000000 16 C 5.132443 5.062406 3.899586 2.590132 1.480741 17 C 5.867315 5.754831 4.988123 3.820769 2.452039 18 C 6.439256 5.894793 5.303421 4.366664 2.817584 19 C 5.903436 4.977915 4.498850 3.876073 2.431467 20 C 4.958849 3.928386 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618190 2.687878 23 C 8.501735 8.398490 6.064310 4.790498 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296267 6.185330 5.978911 26 C 11.294005 10.883960 8.493408 7.339849 7.189656 27 C 12.587101 12.074273 9.690156 8.585295 8.363771 28 C 12.906622 12.178420 9.852165 8.844090 8.515872 29 C 11.981616 11.103533 8.848224 7.919876 7.528622 30 C 10.617396 9.800573 7.522726 6.552119 6.202368 31 C 14.303604 13.513955 11.208094 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053452 4.430288 34 H 5.197546 5.479515 4.174302 2.767262 2.220008 35 H 7.501004 6.944286 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265877 9.315645 7.002899 5.730056 5.880673 38 H 11.218140 11.004262 8.612796 7.405090 7.358869 39 H 13.434722 13.015316 10.614162 9.482873 9.297314 40 H 12.413083 11.377944 9.217070 8.392191 7.929559 41 H 9.946229 8.985021 6.792056 5.917246 5.504190 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121592 4.174627 4.698647 4.621205 3.882738 23 C 4.785882 5.661891 6.402816 6.682497 6.159557 24 C 4.870211 5.629383 6.069196 6.227920 5.781366 25 C 6.118865 6.704865 6.957897 7.136206 6.837810 26 C 7.170660 7.730437 8.093544 8.394591 8.130056 27 C 8.376580 8.835385 9.065486 9.361880 9.187234 28 C 8.673029 9.045952 9.053623 9.244692 9.142638 29 C 7.833418 8.193681 8.059695 8.123948 8.020970 30 C 6.530051 6.990664 6.953405 6.993814 6.790558 31 C 10.033613 10.335278 10.259534 10.452766 10.419145 32 H 5.683715 6.352588 7.050798 6.664121 5.818020 33 H 5.512088 6.108349 5.997766 4.906470 3.912801 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392221 4.390446 3.713417 2.720268 37 H 5.619681 6.445039 7.273495 7.654802 7.171867 38 H 7.207253 7.828868 8.374193 8.754109 8.438651 39 H 9.225993 9.677996 9.978954 10.341456 10.175425 40 H 8.335911 8.617543 8.306582 8.277459 8.240791 41 H 5.999284 6.448140 6.267716 6.160426 5.941952 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345652 9.049408 9.481288 10.915272 33 H 5.014016 6.460814 8.788440 8.611787 9.788545 34 H 2.958761 3.085243 4.333426 4.716021 6.054147 35 H 4.906553 5.345611 6.812936 6.394506 7.102576 36 H 1.084779 2.124169 4.474048 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206920 7.349205 43 H 3.054660 4.068436 6.032758 6.077620 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782024 11.406998 33 H 11.075719 12.195969 12.177650 11.026455 9.778877 34 H 6.963843 8.241705 8.708395 8.008071 6.685952 35 H 8.175089 9.033783 8.953244 7.990071 7.009714 36 H 6.265378 7.323530 7.298476 6.198987 4.910454 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628826 9.735908 9.743108 8.636428 7.371662 43 H 8.471514 9.675045 9.898398 8.962355 7.650811 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099743 5.614552 6.077580 0.000000 35 H 10.073756 8.081557 6.991998 4.187408 0.000000 36 H 8.612407 6.909140 4.890150 3.967740 5.156854 37 H 6.630016 9.733928 9.761040 5.041219 7.628319 38 H 4.579614 11.774442 11.296495 6.840765 8.508322 39 H 2.672859 14.056274 13.178024 9.011563 9.923263 40 H 2.673562 13.262168 11.200361 8.629471 8.180769 41 H 4.594748 10.787901 8.888995 6.301306 6.373049 42 H 11.045032 5.197813 2.576430 4.786306 6.235073 43 H 11.252536 4.795469 3.548613 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629251 2.244675 0.000000 39 H 8.327357 4.695985 2.451711 0.000000 40 H 6.507731 6.336550 4.950243 4.296534 0.000000 41 H 4.091389 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879433 10.712789 8.882900 43 H 3.189329 6.905931 8.536022 10.559291 9.376657 41 42 43 41 H 0.000000 42 H 6.533358 0.000000 43 H 6.995646 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966408244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000024 -0.000018 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3433 2659. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1166 219. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001116 0.000000145 -0.000000428 2 9 0.000000549 0.000001946 -0.000000429 3 9 0.000001406 -0.000000244 0.000000581 4 8 -0.000000544 -0.000000071 -0.000000153 5 1 -0.000000539 -0.000000060 -0.000000186 6 7 0.000000754 -0.000000424 0.000000402 7 7 -0.000000098 -0.000000332 0.000000067 8 7 0.000000346 -0.000000587 0.000000300 9 7 -0.000000164 -0.000000210 -0.000000018 10 7 -0.000000434 -0.000000218 -0.000000029 11 6 0.000000157 -0.000000266 0.000000147 12 6 0.000000820 -0.000000717 0.000000567 13 6 0.000000186 -0.000000833 0.000000321 14 6 0.000000031 -0.000000358 0.000000075 15 6 0.000000505 0.000000188 0.000000122 16 6 0.000000265 0.000000889 -0.000000173 17 6 0.000000782 0.000001383 -0.000000167 18 6 0.000001354 0.000001275 0.000000083 19 6 0.000001506 0.000000670 0.000000345 20 6 0.000001127 0.000000279 0.000000354 21 6 0.000000060 -0.000000250 0.000000092 22 6 -0.000000363 -0.000000113 -0.000000072 23 6 -0.000001225 0.000000170 -0.000000522 24 6 -0.000000715 -0.000000043 -0.000000251 25 6 -0.000000647 -0.000000067 -0.000000227 26 6 -0.000001135 0.000000061 -0.000000372 27 6 -0.000000983 0.000000234 -0.000000327 28 6 -0.000000565 -0.000000115 -0.000000042 29 6 -0.000000204 -0.000000391 0.000000206 30 6 -0.000000159 -0.000000204 0.000000068 31 6 -0.000000368 -0.000000344 -0.000000455 32 1 -0.000000021 0.000000034 -0.000000023 33 1 0.000001207 -0.000000941 0.000000737 34 1 -0.000000176 0.000000945 -0.000000370 35 1 0.000001590 0.000001602 0.000000077 36 1 0.000000417 -0.000000608 0.000000355 37 1 -0.000001644 0.000000306 -0.000000694 38 1 -0.000001501 0.000000196 -0.000000627 39 1 -0.000001371 0.000000130 -0.000000594 40 1 0.000000314 -0.000000465 0.000000223 41 1 0.000000198 -0.000000351 0.000000174 42 1 0.000000597 -0.000001031 0.000000550 43 1 -0.000000200 -0.000001209 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000067 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 5.91D-12 DEPred=-9.35D-12 R=-6.32D-01 Trust test=-6.32D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.28403398D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21173 0.78827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.18709 0.00000 -0.00000 0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 -0.00000 0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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-0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000015 0.000004 NO Predicted change in Energy=-3.247434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709338 5.285935 7.306053 2 9 0 -1.132018 7.888759 3.767512 3 9 0 3.824118 9.716029 3.925542 4 8 0 3.137202 5.681920 4.877142 5 1 0 3.382475 5.430043 3.960829 6 7 0 5.340640 7.387224 0.974997 7 7 0 4.515216 5.989802 2.530333 8 7 0 5.004574 7.109609 3.115728 9 7 0 2.011230 7.549457 8.469799 10 7 0 -0.426741 9.364337 15.448265 11 6 0 4.736985 6.207075 1.248176 12 6 0 5.486752 7.928402 2.170741 13 6 0 4.929781 7.268104 4.558642 14 6 0 3.523756 6.994317 5.055542 15 6 0 2.376768 8.047390 4.913040 16 6 0 1.038657 7.524821 4.553911 17 6 0 0.082883 8.355058 4.103149 18 6 0 0.275928 9.786752 4.206028 19 6 0 1.551918 10.216172 4.186378 20 6 0 2.586357 9.399775 4.374142 21 6 0 3.027483 7.622828 6.287175 22 6 0 2.277762 6.933948 7.357449 23 6 0 1.070695 5.488963 8.885069 24 6 0 1.324047 6.746131 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255315 6.518273 11.610239 27 6 0 -0.098466 7.045806 12.839123 28 6 0 0.231081 8.369215 13.147876 29 6 0 0.915478 9.152978 12.215257 30 6 0 1.264245 8.615021 10.988349 31 6 0 -0.133010 8.920117 14.420710 32 1 0 4.453396 5.489537 0.491672 33 1 0 5.923032 8.890432 2.394963 34 1 0 0.834127 6.469435 4.670653 35 1 0 -0.580764 10.405301 4.467102 36 1 0 3.631560 8.428662 6.690248 37 1 0 0.555341 4.676029 9.373829 38 1 0 -0.007026 5.490385 11.388559 39 1 0 -0.628942 6.437800 13.562613 40 1 0 1.170656 10.178752 12.454947 41 1 0 1.794215 9.215679 10.260162 42 1 0 5.267057 8.269170 4.807787 43 1 0 5.591560 6.537612 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231565 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144249 4.308825 0.981443 0.000000 6 N 7.595001 7.067175 4.053256 4.794782 4.071873 7 N 5.583537 6.085055 4.038440 2.738837 1.908599 8 N 5.634110 6.220101 2.973668 2.937338 2.483212 9 N 2.563002 5.666272 5.350783 4.202701 5.167499 10 N 9.353705 11.794691 12.286848 11.747788 12.725956 11 C 6.834692 6.604567 4.507147 4.000560 3.130009 12 C 6.900936 6.808771 3.006541 4.229855 3.724808 13 C 4.674239 6.144632 2.759646 2.414697 2.475884 14 C 3.357898 4.912767 2.962236 1.379723 1.914500 15 C 3.714513 3.694453 2.419573 2.484954 2.961192 16 C 3.610639 2.337243 3.599310 2.811522 3.198956 17 C 4.724772 1.343901 3.985051 4.132021 4.411720 18 C 5.649972 2.403536 3.559962 5.048459 5.356460 19 C 5.836471 3.577123 2.341170 4.852806 5.129215 20 C 5.127274 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870407 3.254755 2.401532 3.216552 22 C 1.744046 5.042412 4.680725 2.908288 3.875455 23 C 1.715336 6.066330 7.074344 4.513443 5.440216 24 C 2.543733 6.207691 6.672919 4.945027 5.919850 25 C 3.989908 7.229161 7.722873 6.399289 7.376657 26 C 4.707320 8.081541 9.056300 7.371523 8.335278 27 C 6.081132 9.169129 10.097955 8.701890 9.672216 28 C 6.768956 9.491055 9.988758 9.169086 10.147505 29 C 6.299566 8.783786 8.803215 8.416189 9.385196 30 C 4.983998 7.642645 7.592656 7.032632 8.001064 31 C 8.198772 10.749527 11.244594 10.595277 11.573606 32 H 7.348952 6.905378 5.481851 4.582764 3.631179 33 H 7.407187 7.256787 2.725751 4.921038 4.569536 34 H 3.018609 2.587638 4.476115 2.442738 2.842228 35 H 6.285867 2.669511 4.491255 6.025092 6.380969 36 H 3.735089 5.614762 3.055813 3.328113 4.062448 37 H 2.445280 6.678294 8.109892 5.281858 6.153194 38 H 4.433347 8.068344 9.393102 7.233354 8.164774 39 H 6.777824 9.914756 11.110791 9.496979 10.454726 40 H 7.123268 9.274584 8.944592 9.028396 9.979600 41 H 4.916996 7.244174 6.670702 6.577839 7.518989 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670722 6.973356 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631721 6.149768 0.000000 10 N 15.705003 14.236691 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204234 14.605613 13 C 3.609086 2.433096 1.453518 4.888174 12.315453 14 C 4.484004 2.892875 2.443153 3.775323 11.368029 15 C 4.972779 3.805775 3.318905 3.609998 10.981118 16 C 5.597732 4.305533 4.239018 4.034933 11.145319 17 C 6.194033 5.264386 5.171962 4.840987 11.401316 18 C 6.469049 5.932651 5.542197 5.118253 11.272093 19 C 5.715796 5.420870 4.766327 5.066560 11.466071 20 C 4.815663 4.329901 3.560371 4.530878 11.476768 21 C 5.798744 4.358209 3.772315 2.408735 9.944349 22 C 7.093826 5.403579 5.045648 1.298928 8.870311 23 C 9.187223 7.245567 7.168487 2.302758 7.767648 24 C 9.313151 7.569957 7.251333 1.377527 6.860949 25 C 10.645088 8.982922 8.578010 2.458231 5.386504 26 C 11.820489 10.043442 9.749967 3.742852 4.826564 27 C 13.055953 11.343384 10.981325 4.878061 3.505847 28 C 13.238235 11.693915 11.181093 5.072015 2.591290 29 C 12.208333 10.805626 10.183197 4.219053 3.506930 30 C 10.880795 9.433909 8.845027 2.834874 4.828224 31 C 14.597869 13.098619 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348744 14.523529 34 H 5.899903 4.285024 4.496692 4.121351 11.230635 35 H 7.507769 7.015463 6.624485 5.558405 11.031467 36 H 6.055546 4.902426 4.049971 2.562279 9.697842 37 H 10.039424 8.014989 8.054925 3.345665 7.735857 38 H 11.859081 9.958327 9.807026 4.102718 5.627155 39 H 13.963717 12.180898 11.888029 5.843205 3.487288 40 H 12.528792 11.279687 10.551757 4.847799 3.489255 41 H 10.106169 8.806837 8.110787 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117693 43 H 4.151313 2.776756 2.082976 5.066567 12.358652 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612194 1.516171 0.000000 15 C 4.731660 4.148055 2.692723 1.563602 0.000000 16 C 5.132442 5.062403 3.899586 2.590132 1.480741 17 C 5.867314 5.754827 4.988122 3.820769 2.452039 18 C 6.439255 5.894789 5.303421 4.366664 2.817584 19 C 5.903435 4.977912 4.498850 3.876074 2.431467 20 C 4.958850 3.928384 3.173278 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625658 6.179684 3.870166 2.618190 2.687878 23 C 8.501735 8.398490 6.064310 4.790498 4.901876 24 C 8.810604 8.385141 6.021590 4.834085 4.744961 25 C 10.213667 9.657647 7.296267 6.185330 5.978911 26 C 11.294005 10.883957 8.493403 7.339848 7.189662 27 C 12.587101 12.074271 9.690152 8.585294 8.363776 28 C 12.906622 12.178419 9.852166 8.844090 8.515872 29 C 11.981616 11.103533 8.848228 7.919877 7.528616 30 C 10.617396 9.800573 7.522731 6.552120 6.202362 31 C 14.303604 13.513954 11.208094 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053451 4.430284 34 H 5.197545 5.479512 4.174302 2.767262 2.220008 35 H 7.501002 6.944282 6.341647 5.369186 3.808622 36 H 5.981100 4.911002 2.752457 2.177437 2.208696 37 H 9.265877 9.315644 7.002900 5.730056 5.880673 38 H 11.218140 11.004258 8.612788 7.405089 7.358879 39 H 13.434722 13.015312 10.614156 9.482872 9.297321 40 H 12.413083 11.377946 9.217078 8.392192 7.929550 41 H 9.946229 8.985023 6.792065 5.917248 5.504178 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647985 22 C 3.121592 4.174628 4.698648 4.621205 3.882738 23 C 4.785883 5.661893 6.402818 6.682498 6.159557 24 C 4.870213 5.629385 6.069198 6.227921 5.781365 25 C 6.118867 6.704867 6.957899 7.136207 6.837809 26 C 7.170672 7.730454 8.093561 8.394603 8.130062 27 C 8.376589 8.835399 9.065500 9.361890 9.187239 28 C 8.673028 9.045952 9.053623 9.244691 9.142636 29 C 7.833409 8.193667 8.059681 8.123936 8.020962 30 C 6.530040 6.990649 6.953389 6.993801 6.790549 31 C 10.033612 10.335277 10.259533 10.452764 10.419143 32 H 5.683715 6.352587 7.050797 6.664122 5.818021 33 H 5.512084 6.108344 5.997760 4.906465 3.912797 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619682 6.445040 7.273496 7.654803 7.171867 38 H 7.207274 7.828898 8.374222 8.754130 8.438662 39 H 9.226008 9.678018 9.978976 10.341471 10.175433 40 H 8.335895 8.617519 8.306556 8.277438 8.240778 41 H 5.999264 6.448110 6.267684 6.160401 5.941936 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345652 9.049409 9.481288 10.915272 33 H 5.014014 6.460812 8.788439 8.611785 9.788544 34 H 2.958761 3.085244 4.333428 4.716023 6.054149 35 H 4.906554 5.345612 6.812938 6.394509 7.102579 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206920 7.349205 43 H 3.054660 4.068436 6.032758 6.077620 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649176 12.782024 11.406997 33 H 11.075716 12.195966 12.177648 11.026455 9.778877 34 H 6.963854 8.241714 8.708395 8.008063 6.685943 35 H 8.175110 9.033801 8.953244 7.990054 7.009695 36 H 6.265375 7.323527 7.298476 6.198989 4.910457 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735904 9.743108 8.636433 7.371667 43 H 8.471506 9.675039 9.898399 8.962364 7.650820 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099743 5.614552 6.077577 0.000000 35 H 10.073756 8.081556 6.991992 4.187408 0.000000 36 H 8.612407 6.909140 4.890148 3.967740 5.156855 37 H 6.630016 9.733928 9.761039 5.041220 7.628320 38 H 4.579614 11.774444 11.296490 6.840786 8.508357 39 H 2.672859 14.056275 13.178019 9.011578 9.923291 40 H 2.673562 13.262167 11.200363 8.629456 8.180737 41 H 4.594748 10.787899 8.888997 6.301288 6.373011 42 H 11.045032 5.197813 2.576430 4.786306 6.235073 43 H 11.252537 4.795469 3.548615 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507735 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879424 10.712782 8.882908 43 H 3.189329 6.905932 8.536007 10.559281 9.376671 41 42 43 41 H 0.000000 42 H 6.533368 0.000000 43 H 6.995663 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966547045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000020 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3313 321. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001060 0.000000172 -0.000000425 2 9 0.000000587 0.000001971 -0.000000411 3 9 0.000001351 -0.000000256 0.000000579 4 8 -0.000000550 -0.000000078 -0.000000172 5 1 -0.000000546 -0.000000034 -0.000000166 6 7 0.000000749 -0.000000455 0.000000410 7 7 -0.000000092 -0.000000328 0.000000055 8 7 0.000000289 -0.000000643 0.000000335 9 7 -0.000000209 -0.000000184 -0.000000066 10 7 -0.000000442 -0.000000190 0.000000008 11 6 0.000000176 -0.000000227 0.000000146 12 6 0.000000843 -0.000000690 0.000000514 13 6 0.000000208 -0.000000829 0.000000349 14 6 0.000000023 -0.000000370 0.000000098 15 6 0.000000489 0.000000214 0.000000152 16 6 0.000000340 0.000000848 -0.000000157 17 6 0.000000692 0.000001373 -0.000000195 18 6 0.000001306 0.000001274 0.000000100 19 6 0.000001529 0.000000703 0.000000335 20 6 0.000001209 0.000000221 0.000000345 21 6 0.000000051 -0.000000257 0.000000081 22 6 -0.000000346 -0.000000093 -0.000000109 23 6 -0.000001226 0.000000133 -0.000000474 24 6 -0.000000733 -0.000000050 -0.000000239 25 6 -0.000000653 -0.000000086 -0.000000202 26 6 -0.000001171 0.000000075 -0.000000415 27 6 -0.000001070 0.000000019 -0.000000444 28 6 -0.000000519 -0.000000137 -0.000000166 29 6 -0.000000049 -0.000000324 0.000000052 30 6 -0.000000101 -0.000000207 0.000000074 31 6 -0.000000449 -0.000000253 -0.000000190 32 1 -0.000000021 0.000000030 -0.000000020 33 1 0.000001214 -0.000000931 0.000000735 34 1 -0.000000171 0.000000963 -0.000000362 35 1 0.000001593 0.000001602 0.000000070 36 1 0.000000404 -0.000000623 0.000000341 37 1 -0.000001632 0.000000312 -0.000000692 38 1 -0.000001558 0.000000242 -0.000000641 39 1 -0.000001443 0.000000149 -0.000000582 40 1 0.000000364 -0.000000453 0.000000271 41 1 0.000000235 -0.000000376 0.000000220 42 1 0.000000602 -0.000001034 0.000000550 43 1 -0.000000214 -0.000001193 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000015 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.36D-12 DEPred=-3.25D-11 R= 4.20D-02 Trust test= 4.20D-02 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.79808372D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94570 0.05430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 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-0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.103903D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709338 5.285935 7.306053 2 9 0 -1.132018 7.888757 3.767512 3 9 0 3.824117 9.716029 3.925540 4 8 0 3.137203 5.681920 4.877143 5 1 0 3.382474 5.430044 3.960829 6 7 0 5.340642 7.387224 0.974998 7 7 0 4.515213 5.989804 2.530332 8 7 0 5.004574 7.109609 3.115728 9 7 0 2.011231 7.549458 8.469799 10 7 0 -0.426741 9.364336 15.448265 11 6 0 4.736984 6.207076 1.248176 12 6 0 5.486755 7.928401 2.170741 13 6 0 4.929781 7.268104 4.558642 14 6 0 3.523756 6.994317 5.055543 15 6 0 2.376768 8.047390 4.913040 16 6 0 1.038657 7.524820 4.553911 17 6 0 0.082882 8.355057 4.103149 18 6 0 0.275927 9.786751 4.206027 19 6 0 1.551916 10.216171 4.186377 20 6 0 2.586356 9.399774 4.374141 21 6 0 3.027483 7.622828 6.287175 22 6 0 2.277762 6.933949 7.357449 23 6 0 1.070695 5.488963 8.885070 24 6 0 1.324048 6.746131 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255314 6.518273 11.610239 27 6 0 -0.098467 7.045807 12.839123 28 6 0 0.231081 8.369215 13.147877 29 6 0 0.915479 9.152978 12.215258 30 6 0 1.264246 8.615021 10.988350 31 6 0 -0.133010 8.920117 14.420710 32 1 0 4.453393 5.489539 0.491671 33 1 0 5.923037 8.890430 2.394963 34 1 0 0.834128 6.469434 4.670653 35 1 0 -0.580765 10.405299 4.467102 36 1 0 3.631559 8.428663 6.690248 37 1 0 0.555341 4.676029 9.373829 38 1 0 -0.007028 5.490386 11.388558 39 1 0 -0.628944 6.437801 13.562612 40 1 0 1.170658 10.178752 12.454948 41 1 0 1.794217 9.215679 10.260163 42 1 0 5.267058 8.269171 4.807787 43 1 0 5.591560 6.537613 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231564 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144247 4.308824 0.981443 0.000000 6 N 7.595001 7.067177 4.053256 4.794783 4.071875 7 N 5.583536 6.085052 4.038437 2.738836 1.908599 8 N 5.634109 6.220101 2.973667 2.937338 2.483212 9 N 2.563002 5.666273 5.350783 4.202701 5.167498 10 N 9.353705 11.794691 12.286849 11.747787 12.725956 11 C 6.834692 6.604565 4.507145 4.000561 3.130010 12 C 6.900937 6.808774 3.006542 4.229856 3.724809 13 C 4.674239 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962235 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961190 16 C 3.610638 2.337243 3.599310 2.811522 3.198954 17 C 4.724771 1.343901 3.985051 4.132021 4.411718 18 C 5.649971 2.403536 3.559962 5.048458 5.356459 19 C 5.836470 3.577123 2.341170 4.852806 5.129213 20 C 5.127274 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254755 2.401532 3.216552 22 C 1.744046 5.042411 4.680725 2.908287 3.875455 23 C 1.715336 6.066329 7.074345 4.513443 5.440215 24 C 2.543732 6.207691 6.672920 4.945027 5.919849 25 C 3.989908 7.229162 7.722874 6.399288 7.376657 26 C 4.707320 8.081540 9.056301 7.371523 8.335277 27 C 6.081132 9.169129 10.097956 8.701889 9.672215 28 C 6.768956 9.491055 9.988759 9.169086 10.147505 29 C 6.299566 8.783787 8.803217 8.416189 9.385196 30 C 4.983998 7.642647 7.592657 7.032632 8.001064 31 C 8.198772 10.749528 11.244595 10.595276 11.573605 32 H 7.348952 6.905375 5.481848 4.582765 3.631180 33 H 7.407189 7.256793 2.725756 4.921039 4.569537 34 H 3.018608 2.587638 4.476115 2.442738 2.842226 35 H 6.285865 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055814 3.328113 4.062448 37 H 2.445280 6.678293 8.109892 5.281857 6.153194 38 H 4.433347 8.068342 9.393103 7.233354 8.164774 39 H 6.777823 9.914754 11.110792 9.496978 10.454726 40 H 7.123268 9.274586 8.944594 9.028396 9.979600 41 H 4.916996 7.244176 6.670704 6.577839 7.518989 42 H 5.272418 6.494233 2.225721 3.351859 3.511358 43 H 4.670722 6.973356 3.800990 2.603777 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149768 0.000000 10 N 15.705004 14.236691 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315453 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972780 3.805773 3.318905 3.609999 10.981119 16 C 5.597734 4.305530 4.239017 4.034934 11.145320 17 C 6.194035 5.264383 5.171962 4.840987 11.401316 18 C 6.469051 5.932648 5.542197 5.118253 11.272093 19 C 5.715798 5.420867 4.766326 5.066561 11.466072 20 C 4.815664 4.329898 3.560370 4.530878 11.476769 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245566 7.168487 2.302758 7.767648 24 C 9.313152 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578010 2.458231 5.386504 26 C 11.820490 10.043442 9.749967 3.742852 4.826564 27 C 13.055954 11.343384 10.981325 4.878061 3.505847 28 C 13.238236 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805626 10.183197 4.219053 3.506930 30 C 10.880796 9.433908 8.845027 2.834874 4.828224 31 C 14.597870 13.098618 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348746 14.523531 34 H 5.899905 4.285021 4.496692 4.121351 11.230635 35 H 7.507771 7.015459 6.624485 5.558404 11.031467 36 H 6.055546 4.902425 4.049971 2.562279 9.697842 37 H 10.039425 8.014989 8.054925 3.345665 7.735857 38 H 11.859082 9.958326 9.807026 4.102718 5.627155 39 H 13.963717 12.180897 11.888029 5.843205 3.487289 40 H 12.528793 11.279687 10.551757 4.847799 3.489255 41 H 10.106170 8.806837 8.110787 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952649 12.117693 43 H 4.151313 2.776757 2.082976 5.066567 12.358652 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731659 4.148057 2.692723 1.563602 0.000000 16 C 5.132441 5.062405 3.899586 2.590132 1.480741 17 C 5.867312 5.754830 4.988122 3.820769 2.452039 18 C 6.439253 5.894792 5.303421 4.366664 2.817584 19 C 5.903433 4.977914 4.498850 3.876073 2.431467 20 C 4.958848 3.928386 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625657 6.179685 3.870166 2.618190 2.687878 23 C 8.501735 8.398491 6.064310 4.790498 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296267 6.185330 5.978912 26 C 11.294005 10.883958 8.493403 7.339848 7.189662 27 C 12.587101 12.074272 9.690153 8.585294 8.363776 28 C 12.906621 12.178420 9.852166 8.844090 8.515872 29 C 11.981616 11.103534 8.848228 7.919877 7.528617 30 C 10.617396 9.800574 7.522731 6.552120 6.202363 31 C 14.303604 13.513955 11.208094 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053453 4.430288 34 H 5.197544 5.479514 4.174302 2.767262 2.220008 35 H 7.501001 6.944285 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752457 2.177437 2.208695 37 H 9.265877 9.315645 7.002900 5.730056 5.880673 38 H 11.218139 11.004259 8.612788 7.405088 7.358878 39 H 13.434722 13.015313 10.614156 9.482872 9.297321 40 H 12.413083 11.377947 9.217078 8.392193 7.929551 41 H 9.946229 8.985024 6.792065 5.917248 5.504179 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649119 2.647985 22 C 3.121592 4.174628 4.698647 4.621205 3.882738 23 C 4.785883 5.661893 6.402818 6.682498 6.159557 24 C 4.870213 5.629385 6.069198 6.227921 5.781366 25 C 6.118867 6.704867 6.957899 7.136207 6.837810 26 C 7.170671 7.730453 8.093561 8.394602 8.130063 27 C 8.376589 8.835398 9.065500 9.361890 9.187239 28 C 8.673029 9.045953 9.053623 9.244692 9.142637 29 C 7.833410 8.193669 8.059682 8.123937 8.020964 30 C 6.530041 6.990651 6.953390 6.993802 6.790551 31 C 10.033612 10.335278 10.259533 10.452765 10.419144 32 H 5.683712 6.352585 7.050794 6.664119 5.818018 33 H 5.512088 6.108349 5.997766 4.906470 3.912801 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619681 6.445040 7.273495 7.654802 7.171867 38 H 7.207273 7.828896 8.374221 8.754129 8.438662 39 H 9.226007 9.678017 9.978975 10.341471 10.175434 40 H 8.335896 8.617521 8.306558 8.277440 8.240780 41 H 5.999265 6.448112 6.267686 6.160403 5.941938 42 H 4.300916 5.232549 5.251338 4.240193 2.941509 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014016 6.460814 8.788440 8.611787 9.788546 34 H 2.958761 3.085244 4.333428 4.716023 6.054149 35 H 4.906553 5.345611 6.812937 6.394508 7.102579 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149636 6.477904 6.206920 7.349205 43 H 3.054661 4.068436 6.032758 6.077620 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782023 11.406997 33 H 11.075717 12.195967 12.177651 11.026457 9.778880 34 H 6.963854 8.241713 8.708395 8.008064 6.685944 35 H 8.175109 9.033800 8.953244 7.990055 7.009696 36 H 6.265376 7.323528 7.298476 6.198989 4.910457 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628822 9.735904 9.743108 8.636433 7.371667 43 H 8.471507 9.675039 9.898399 8.962364 7.650820 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099743 5.614550 6.077580 0.000000 35 H 10.073756 8.081553 6.991998 4.187408 0.000000 36 H 8.612407 6.909140 4.890150 3.967740 5.156854 37 H 6.630016 9.733928 9.761040 5.041219 7.628319 38 H 4.579614 11.774443 11.296492 6.840784 8.508355 39 H 2.672859 14.056275 13.178021 9.011577 9.923290 40 H 2.673562 13.262167 11.200365 8.629457 8.180739 41 H 4.594748 10.787899 8.888999 6.301289 6.373013 42 H 11.045033 5.197813 2.576430 4.786306 6.235074 43 H 11.252537 4.795469 3.548613 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507735 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480620 8.879424 10.712783 8.882908 43 H 3.189330 6.905932 8.536008 10.559281 9.376671 41 42 43 41 H 0.000000 42 H 6.533368 0.000000 43 H 6.995663 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966753251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2289 1567. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 1 cycles NFock= 1 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001073 0.000000086 -0.000000424 2 9 0.000000565 0.000001975 -0.000000429 3 9 0.000001400 -0.000000243 0.000000602 4 8 -0.000000584 -0.000000061 -0.000000195 5 1 -0.000000499 -0.000000072 -0.000000183 6 7 0.000000567 -0.000000323 0.000000427 7 7 0.000000230 -0.000000503 0.000000125 8 7 0.000000352 -0.000000572 0.000000329 9 7 -0.000000293 -0.000000167 -0.000000014 10 7 -0.000000432 -0.000000210 -0.000000034 11 6 0.000000279 -0.000000302 0.000000139 12 6 0.000000594 -0.000000614 0.000000474 13 6 0.000000207 -0.000000840 0.000000288 14 6 -0.000000018 -0.000000373 0.000000102 15 6 0.000000495 0.000000272 0.000000068 16 6 0.000000270 0.000000885 -0.000000169 17 6 0.000000766 0.000001319 -0.000000139 18 6 0.000001405 0.000001300 0.000000087 19 6 0.000001583 0.000000681 0.000000376 20 6 0.000001044 0.000000227 0.000000314 21 6 0.000000116 -0.000000267 0.000000094 22 6 -0.000000354 -0.000000139 -0.000000032 23 6 -0.000001196 0.000000184 -0.000000508 24 6 -0.000000697 -0.000000023 -0.000000255 25 6 -0.000000669 -0.000000075 -0.000000246 26 6 -0.000001080 0.000000062 -0.000000433 27 6 -0.000001044 0.000000041 -0.000000368 28 6 -0.000000541 -0.000000156 -0.000000151 29 6 -0.000000090 -0.000000289 0.000000062 30 6 -0.000000163 -0.000000253 0.000000014 31 6 -0.000000458 -0.000000223 -0.000000151 32 1 0.000000013 0.000000007 -0.000000006 33 1 0.000001137 -0.000000914 0.000000734 34 1 -0.000000180 0.000000942 -0.000000369 35 1 0.000001563 0.000001607 0.000000056 36 1 0.000000418 -0.000000610 0.000000368 37 1 -0.000001630 0.000000318 -0.000000695 38 1 -0.000001530 0.000000224 -0.000000629 39 1 -0.000001418 0.000000149 -0.000000569 40 1 0.000000342 -0.000000445 0.000000267 41 1 0.000000225 -0.000000372 0.000000201 42 1 0.000000583 -0.000001030 0.000000551 43 1 -0.000000203 -0.000001207 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000638 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 0.000000103 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 Trust test= 0.00D+00 RLast= 9.18D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.15398778D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07429 0.92571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 -0.00000 0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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-0.00051 D109 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D111 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.121152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709339 5.285935 7.306053 2 9 0 -1.132018 7.888759 3.767514 3 9 0 3.824117 9.716030 3.925540 4 8 0 3.137203 5.681920 4.877142 5 1 0 3.382476 5.430044 3.960829 6 7 0 5.340639 7.387223 0.974997 7 7 0 4.515218 5.989801 2.530333 8 7 0 5.004575 7.109609 3.115728 9 7 0 2.011231 7.549457 8.469799 10 7 0 -0.426741 9.364336 15.448264 11 6 0 4.736986 6.207073 1.248177 12 6 0 5.486750 7.928403 2.170740 13 6 0 4.929781 7.268105 4.558642 14 6 0 3.523756 6.994317 5.055542 15 6 0 2.376769 8.047390 4.913041 16 6 0 1.038657 7.524821 4.553912 17 6 0 0.082882 8.355058 4.103150 18 6 0 0.275927 9.786752 4.206029 19 6 0 1.551917 10.216172 4.186379 20 6 0 2.586356 9.399775 4.374142 21 6 0 3.027483 7.622828 6.287175 22 6 0 2.277762 6.933948 7.357449 23 6 0 1.070695 5.488963 8.885069 24 6 0 1.324048 6.746131 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255313 6.518274 11.610238 27 6 0 -0.098469 7.045807 12.839122 28 6 0 0.231081 8.369215 13.147876 29 6 0 0.915480 9.152978 12.215258 30 6 0 1.264247 8.615021 10.988350 31 6 0 -0.133010 8.920116 14.420709 32 1 0 4.453399 5.489534 0.491673 33 1 0 5.923028 8.890434 2.394961 34 1 0 0.834128 6.469435 4.670653 35 1 0 -0.580765 10.405300 4.467104 36 1 0 3.631560 8.428663 6.690248 37 1 0 0.555341 4.676029 9.373829 38 1 0 -0.007031 5.490386 11.388557 39 1 0 -0.628946 6.437801 13.562611 40 1 0 1.170660 10.178751 12.454948 41 1 0 1.794219 9.215678 10.260163 42 1 0 5.267057 8.269171 4.807786 43 1 0 5.591560 6.537614 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231564 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144250 4.308824 0.981443 0.000000 6 N 7.595000 7.067176 4.053256 4.794781 4.071872 7 N 5.583537 6.085058 4.038441 2.738837 1.908599 8 N 5.634109 6.220102 2.973669 2.937337 2.483211 9 N 2.563002 5.666271 5.350783 4.202701 5.167499 10 N 9.353705 11.794689 12.286849 11.747788 12.725957 11 C 6.834692 6.604569 4.507148 4.000560 3.130008 12 C 6.900935 6.808770 3.006540 4.229854 3.724806 13 C 4.674239 6.144632 2.759646 2.414697 2.475884 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961192 16 C 3.610638 2.337243 3.599310 2.811522 3.198957 17 C 4.724771 1.343901 3.985051 4.132021 4.411721 18 C 5.649971 2.403536 3.559962 5.048459 5.356461 19 C 5.836470 3.577123 2.341170 4.852806 5.129215 20 C 5.127274 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680725 2.908288 3.875455 23 C 1.715336 6.066328 7.074345 4.513443 5.440216 24 C 2.543732 6.207690 6.672920 4.945028 5.919850 25 C 3.989908 7.229160 7.722874 6.399289 7.376657 26 C 4.707320 8.081537 9.056301 7.371524 8.335278 27 C 6.081132 9.169126 10.097956 8.701890 9.672216 28 C 6.768956 9.491053 9.988759 9.169086 10.147505 29 C 6.299566 8.783785 8.803216 8.416189 9.385196 30 C 4.983998 7.642645 7.592657 7.032632 8.001064 31 C 8.198772 10.749525 11.244595 10.595277 11.573606 32 H 7.348952 6.905382 5.481853 4.582764 3.631179 33 H 7.407187 7.256785 2.725749 4.921037 4.569535 34 H 3.018608 2.587638 4.476115 2.442738 2.842229 35 H 6.285865 2.669511 4.491255 6.025092 6.380969 36 H 3.735089 5.614762 3.055814 3.328113 4.062448 37 H 2.445280 6.678292 8.109892 5.281858 6.153195 38 H 4.433347 8.068339 9.393102 7.233354 8.164775 39 H 6.777824 9.914751 11.110791 9.496979 10.454727 40 H 7.123268 9.274584 8.944593 9.028396 9.979600 41 H 4.916996 7.244175 6.670704 6.577839 7.518989 42 H 5.272418 6.494232 2.225720 3.351859 3.511357 43 H 4.670722 6.973357 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631722 6.149769 0.000000 10 N 15.705003 14.236692 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204234 14.605613 13 C 3.609086 2.433096 1.453518 4.888174 12.315453 14 C 4.484004 2.892876 2.443153 3.775323 11.368029 15 C 4.972779 3.805776 3.318905 3.609998 10.981118 16 C 5.597732 4.305535 4.239018 4.034933 11.145319 17 C 6.194033 5.264389 5.171963 4.840986 11.401314 18 C 6.469050 5.932654 5.542198 5.118252 11.272091 19 C 5.715797 5.420872 4.766327 5.066560 11.466071 20 C 4.815664 4.329903 3.560371 4.530878 11.476768 21 C 5.798744 4.358210 3.772315 2.408735 9.944349 22 C 7.093826 5.403579 5.045648 1.298928 8.870311 23 C 9.187222 7.245567 7.168487 2.302758 7.767648 24 C 9.313151 7.569957 7.251334 1.377527 6.860949 25 C 10.645088 8.982922 8.578010 2.458231 5.386504 26 C 11.820489 10.043443 9.749967 3.742852 4.826564 27 C 13.055953 11.343385 10.981326 4.878061 3.505847 28 C 13.238235 11.693915 11.181093 5.072015 2.591290 29 C 12.208333 10.805627 10.183197 4.219053 3.506930 30 C 10.880795 9.433909 8.845027 2.834874 4.828224 31 C 14.597869 13.098619 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348744 14.523529 34 H 5.899903 4.285025 4.496692 4.121350 11.230634 35 H 7.507771 7.015466 6.624486 5.558403 11.031464 36 H 6.055546 4.902427 4.049971 2.562279 9.697842 37 H 10.039424 8.014989 8.054925 3.345665 7.735857 38 H 11.859081 9.958327 9.807027 4.102719 5.627155 39 H 13.963716 12.180898 11.888030 5.843205 3.487289 40 H 12.528792 11.279688 10.551757 4.847799 3.489255 41 H 10.106169 8.806838 8.110787 2.455359 5.645454 42 H 3.933640 3.308714 2.067981 4.952649 12.117693 43 H 4.151313 2.776755 2.082976 5.066567 12.358652 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612194 1.516172 0.000000 15 C 4.731662 4.148054 2.692723 1.563602 0.000000 16 C 5.132444 5.062402 3.899586 2.590132 1.480741 17 C 5.867316 5.754827 4.988123 3.820769 2.452039 18 C 6.439258 5.894789 5.303421 4.366664 2.817584 19 C 5.903438 4.977912 4.498850 3.876074 2.431467 20 C 4.958852 3.928384 3.173278 2.670066 1.470810 21 C 5.506202 4.804831 2.594685 1.469092 1.578584 22 C 6.625658 6.179684 3.870166 2.618190 2.687878 23 C 8.501735 8.398489 6.064311 4.790498 4.901876 24 C 8.810604 8.385140 6.021590 4.834085 4.744961 25 C 10.213667 9.657647 7.296267 6.185330 5.978911 26 C 11.294005 10.883957 8.493404 7.339848 7.189661 27 C 12.587101 12.074271 9.690153 8.585294 8.363775 28 C 12.906622 12.178419 9.852166 8.844090 8.515871 29 C 11.981617 11.103533 8.848228 7.919877 7.528617 30 C 10.617397 9.800573 7.522730 6.552120 6.202362 31 C 14.303604 13.513954 11.208094 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894641 5.513938 33 H 3.149958 1.079869 2.880973 4.053450 4.430283 34 H 5.197546 5.479511 4.174302 2.767262 2.220008 35 H 7.501005 6.944282 6.341647 5.369186 3.808622 36 H 5.981101 4.911002 2.752456 2.177437 2.208696 37 H 9.265877 9.315644 7.002900 5.730057 5.880673 38 H 11.218139 11.004258 8.612789 7.405089 7.358878 39 H 13.434722 13.015312 10.614156 9.482872 9.297320 40 H 12.413084 11.377946 9.217077 8.392193 7.929551 41 H 9.946230 8.985023 6.792064 5.917248 5.504179 42 H 4.147776 2.668034 1.085340 2.173876 2.900695 43 H 3.891904 3.181912 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649120 2.647985 22 C 3.121592 4.174627 4.698647 4.621205 3.882738 23 C 4.785882 5.661892 6.402817 6.682497 6.159557 24 C 4.870212 5.629384 6.069197 6.227920 5.781365 25 C 6.118866 6.704865 6.957898 7.136206 6.837809 26 C 7.170670 7.730451 8.093558 8.394601 8.130062 27 C 8.376588 8.835396 9.065498 9.361888 9.187238 28 C 8.673028 9.045951 9.053621 9.244690 9.142636 29 C 7.833409 8.193667 8.059680 8.123936 8.020963 30 C 6.530040 6.990650 6.953389 6.993801 6.790550 31 C 10.033611 10.335276 10.259531 10.452763 10.419143 32 H 5.683717 6.352591 7.050801 6.664125 5.818023 33 H 5.512082 6.108342 5.997758 4.906463 3.912795 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392221 4.390447 3.713417 2.720268 37 H 5.619681 6.445039 7.273494 7.654802 7.171867 38 H 7.207272 7.828894 8.374218 8.754127 8.438661 39 H 9.226006 9.678015 9.978973 10.341469 10.175432 40 H 8.335895 8.617520 8.306557 8.277439 8.240779 41 H 5.999265 6.448112 6.267685 6.160402 5.941938 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049408 9.481288 10.915273 33 H 5.014014 6.460812 8.788438 8.611785 9.788543 34 H 2.958761 3.085243 4.333427 4.716022 6.054148 35 H 4.906553 5.345611 6.812936 6.394507 7.102577 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206920 7.349205 43 H 3.054660 4.068436 6.032758 6.077621 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406998 33 H 11.075716 12.195966 12.177648 11.026455 9.778877 34 H 6.963853 8.241712 8.708395 8.008063 6.685943 35 H 8.175106 9.033797 8.953242 7.990053 7.009695 36 H 6.265376 7.323528 7.298476 6.198989 4.910457 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628822 9.735905 9.743108 8.636433 7.371667 43 H 8.471507 9.675039 9.898399 8.962363 7.650820 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099742 5.614553 6.077575 0.000000 35 H 10.073754 8.081560 6.991990 4.187408 0.000000 36 H 8.612407 6.909141 4.890148 3.967740 5.156854 37 H 6.630016 9.733928 9.761039 5.041219 7.628318 38 H 4.579614 11.774444 11.296490 6.840783 8.508352 39 H 2.672859 14.056275 13.178019 9.011576 9.923286 40 H 2.673562 13.262168 11.200363 8.629457 8.180738 41 H 4.594748 10.787900 8.888997 6.301289 6.373012 42 H 11.045033 5.197813 2.576430 4.786305 6.235073 43 H 11.252537 4.795468 3.548616 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507735 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879425 10.712783 8.882908 43 H 3.189328 6.905933 8.536009 10.559282 9.376670 41 42 43 41 H 0.000000 42 H 6.533368 0.000000 43 H 6.995661 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966648404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000001 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2912 1778. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 0.000000079 -0.000000446 2 9 0.000000528 0.000001936 -0.000000434 3 9 0.000001317 -0.000000280 0.000000591 4 8 -0.000000576 -0.000000132 -0.000000125 5 1 -0.000000532 -0.000000078 -0.000000227 6 7 0.000000786 -0.000000473 0.000000399 7 7 -0.000000161 -0.000000250 0.000000124 8 7 0.000000337 -0.000000601 0.000000290 9 7 -0.000000280 -0.000000191 0.000000083 10 7 -0.000000409 -0.000000254 -0.000000113 11 6 0.000000157 -0.000000230 0.000000065 12 6 0.000000847 -0.000000755 0.000000655 13 6 0.000000209 -0.000000850 0.000000292 14 6 0.000000085 -0.000000248 0.000000045 15 6 0.000000457 0.000000202 0.000000104 16 6 0.000000262 0.000000864 -0.000000175 17 6 0.000000810 0.000001395 -0.000000133 18 6 0.000001419 0.000001303 0.000000069 19 6 0.000001550 0.000000551 0.000000370 20 6 0.000001160 0.000000404 0.000000285 21 6 0.000000093 -0.000000250 0.000000107 22 6 -0.000000394 -0.000000145 -0.000000037 23 6 -0.000001203 0.000000212 -0.000000468 24 6 -0.000000678 -0.000000010 -0.000000306 25 6 -0.000000655 -0.000000081 -0.000000250 26 6 -0.000001121 0.000000089 -0.000000454 27 6 -0.000001068 0.000000034 -0.000000409 28 6 -0.000000535 -0.000000163 -0.000000154 29 6 -0.000000061 -0.000000308 0.000000073 30 6 -0.000000121 -0.000000276 0.000000021 31 6 -0.000000485 -0.000000168 -0.000000048 32 1 -0.000000035 0.000000034 -0.000000021 33 1 0.000001220 -0.000000949 0.000000722 34 1 -0.000000182 0.000000927 -0.000000365 35 1 0.000001562 0.000001619 0.000000077 36 1 0.000000423 -0.000000595 0.000000356 37 1 -0.000001622 0.000000315 -0.000000709 38 1 -0.000001548 0.000000230 -0.000000638 39 1 -0.000001436 0.000000150 -0.000000570 40 1 0.000000354 -0.000000442 0.000000276 41 1 0.000000234 -0.000000374 0.000000213 42 1 0.000000592 -0.000001037 0.000000550 43 1 -0.000000207 -0.000001204 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000034 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -5.32D-11 DEPred=-9.12D-12 R= 5.83D+00 Trust test= 5.83D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.26783140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50508273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31572 D62 -0.03899 -0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 -0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 0.00000 0.00000 -0.00000 -0.00000 -0.10409 D76 3.01146 0.00000 0.00000 -0.00000 -0.00000 3.01146 D77 1.23211 0.00000 0.00000 -0.00000 -0.00000 1.23211 D78 -1.93552 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-0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.098008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709334 5.285936 7.306052 2 9 0 -1.132015 7.888768 3.767507 3 9 0 3.824126 9.716026 3.925545 4 8 0 3.137198 5.681919 4.877144 5 1 0 3.382463 5.430044 3.960828 6 7 0 5.340647 7.387223 0.974999 7 7 0 4.515197 5.989809 2.530328 8 7 0 5.004573 7.109606 3.115728 9 7 0 2.011231 7.549456 8.469801 10 7 0 -0.426746 9.364337 15.448263 11 6 0 4.736972 6.207083 1.248173 12 6 0 5.486766 7.928394 2.170745 13 6 0 4.929781 7.268097 4.558643 14 6 0 3.523755 6.994315 5.055543 15 6 0 2.376770 8.047390 4.913041 16 6 0 1.038658 7.524825 4.553910 17 6 0 0.082887 8.355065 4.103147 18 6 0 0.275935 9.786758 4.206025 19 6 0 1.551926 10.216174 4.186377 20 6 0 2.586364 9.399775 4.374143 21 6 0 3.027483 7.622827 6.287176 22 6 0 2.277761 6.933948 7.357450 23 6 0 1.070692 5.488964 8.885069 24 6 0 1.324047 6.746130 9.352992 25 6 0 0.940341 7.292939 10.667593 26 6 0 0.255339 6.518264 11.610251 27 6 0 -0.098444 7.045797 12.839134 28 6 0 0.231079 8.369215 13.147877 29 6 0 0.915452 9.152986 12.215247 30 6 0 1.264221 8.615029 10.988340 31 6 0 -0.133014 8.920117 14.420709 32 1 0 4.453372 5.489553 0.491664 33 1 0 5.923061 8.890417 2.394971 34 1 0 0.834125 6.469439 4.670651 35 1 0 -0.580755 10.405309 4.467100 36 1 0 3.631561 8.428660 6.690249 37 1 0 0.555335 4.676030 9.373828 38 1 0 -0.006981 5.490368 11.388580 39 1 0 -0.628900 6.437784 13.562632 40 1 0 1.170611 10.178767 12.454929 41 1 0 1.794173 9.215693 10.260145 42 1 0 5.267063 8.269161 4.807790 43 1 0 5.591557 6.537601 5.030683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231567 0.000000 3 F 5.960359 5.284617 0.000000 4 O 2.845206 4.932307 4.201361 0.000000 5 H 3.743081 5.144240 4.308823 0.981443 0.000000 6 N 7.595003 7.067177 4.053255 4.794787 4.071880 7 N 5.583534 6.085036 4.038428 2.738836 1.908600 8 N 5.634109 6.220098 2.973665 2.937339 2.483215 9 N 2.563002 5.666276 5.350783 4.202700 5.167497 10 N 9.353705 11.794692 12.286849 11.747786 12.725954 11 C 6.834692 6.604553 4.507138 4.000563 3.130013 12 C 6.900939 6.808779 3.006546 4.229860 3.724814 13 C 4.674238 6.144632 2.759646 2.414697 2.475887 14 C 3.357898 4.912767 2.962234 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961187 16 C 3.610640 2.337243 3.599311 2.811521 3.198949 17 C 4.724774 1.343902 3.985051 4.132021 4.411712 18 C 5.649973 2.403536 3.559962 5.048458 5.356453 19 C 5.836472 3.577123 2.341170 4.852805 5.129209 20 C 5.127275 4.059247 1.353998 3.791950 4.069811 21 C 2.869963 4.870408 3.254754 2.401531 3.216551 22 C 1.744046 5.042414 4.680724 2.908286 3.875453 23 C 1.715336 6.066335 7.074344 4.513441 5.440213 24 C 2.543732 6.207696 6.672920 4.945025 5.919847 25 C 3.989908 7.229167 7.722874 6.399287 7.376655 26 C 4.707319 8.081563 9.056303 7.371520 8.335274 27 C 6.081132 9.169148 10.097958 8.701887 9.672212 28 C 6.768956 9.491058 9.988758 9.169085 10.147503 29 C 6.299566 8.783773 8.803214 8.416189 9.385195 30 C 4.983998 7.642632 7.592654 7.032631 8.001063 31 C 8.198772 10.749530 11.244595 10.595275 11.573604 32 H 7.348952 6.905355 5.481839 4.582766 3.631182 33 H 7.407193 7.256807 2.725769 4.921044 4.569543 34 H 3.018610 2.587638 4.476116 2.442738 2.842221 35 H 6.285868 2.669512 4.491255 6.025091 6.380962 36 H 3.735089 5.614762 3.055811 3.328113 4.062448 37 H 2.445280 6.678298 8.109892 5.281855 6.153191 38 H 4.433346 8.068381 9.393107 7.233350 8.164770 39 H 6.777823 9.914784 11.110795 9.496975 10.454723 40 H 7.123268 9.274560 8.944588 9.028396 9.979600 41 H 4.916997 7.244146 6.670697 6.577840 7.518989 42 H 5.272417 6.494235 2.225723 3.351859 3.511360 43 H 4.670720 6.973355 3.800990 2.603775 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202644 6.631718 6.149769 0.000000 10 N 15.705005 14.236689 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436153 12 C 1.320616 2.198035 1.340119 7.204237 14.605617 13 C 3.609086 2.433097 1.453518 4.888175 12.315456 14 C 4.484006 2.892871 2.443152 3.775323 11.368030 15 C 4.972782 3.805763 3.318903 3.609999 10.981119 16 C 5.597735 4.305517 4.239015 4.034936 11.145320 17 C 6.194035 5.264368 5.171959 4.840990 11.401317 18 C 6.469049 5.932632 5.542193 5.118257 11.272095 19 C 5.715795 5.420852 4.766322 5.066563 11.466074 20 C 4.815663 4.329886 3.560367 4.530880 11.476770 21 C 5.798746 4.358204 3.772315 2.408735 9.944349 22 C 7.093829 5.403575 5.045648 1.298928 8.870311 23 C 9.187226 7.245564 7.168486 2.302758 7.767648 24 C 9.313153 7.569954 7.251333 1.377527 6.860949 25 C 10.645090 8.982918 8.578010 2.458230 5.386504 26 C 11.820491 10.043438 9.749965 3.742852 4.826564 27 C 13.055955 11.343380 10.981323 4.878060 3.505847 28 C 13.238238 11.693912 11.181094 5.072015 2.591290 29 C 12.208335 10.805624 10.183200 4.219053 3.506930 30 C 10.880797 9.433907 8.845030 2.834874 4.828224 31 C 14.597871 13.098616 12.548918 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594063 16.202758 33 H 2.148282 3.227062 2.129413 7.348751 14.523536 34 H 5.899907 4.285011 4.496691 4.121353 11.230634 35 H 7.507770 7.015444 6.624481 5.558408 11.031469 36 H 6.055546 4.902423 4.049970 2.562279 9.697844 37 H 10.039427 8.014987 8.054925 3.345665 7.735856 38 H 11.859082 9.958321 9.807021 4.102718 5.627154 39 H 13.963718 12.180893 11.888026 5.843205 3.487288 40 H 12.528795 11.279686 10.551762 4.847800 3.489255 41 H 10.106172 8.806837 8.110793 2.455360 5.645454 42 H 3.933639 3.308713 2.067981 4.952649 12.117695 43 H 4.151311 2.776761 2.082977 5.066568 12.358656 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072800 3.612198 1.516171 0.000000 15 C 4.731653 4.148062 2.692724 1.563602 0.000000 16 C 5.132433 5.062411 3.899586 2.590132 1.480741 17 C 5.867300 5.754835 4.988122 3.820769 2.452039 18 C 6.439240 5.894797 5.303421 4.366664 2.817584 19 C 5.903421 4.977918 4.498850 3.876073 2.431467 20 C 4.958839 3.928390 3.173279 2.670065 1.470811 21 C 5.506200 4.804835 2.594686 1.469092 1.578584 22 C 6.625656 6.179688 3.870166 2.618190 2.687879 23 C 8.501735 8.398493 6.064310 4.790498 4.901877 24 C 8.810603 8.385144 6.021590 4.834085 4.744962 25 C 10.213666 9.657650 7.296267 6.185330 5.978912 26 C 11.294004 10.883958 8.493399 7.339847 7.189667 27 C 12.587099 12.074273 9.690149 8.585293 8.363780 28 C 12.906620 12.178423 9.852167 8.844090 8.515872 29 C 11.981615 11.103538 8.848234 7.919878 7.528613 30 C 10.617395 9.800578 7.522736 6.552121 6.202357 31 C 14.303602 13.513958 11.208096 10.236553 9.872002 32 H 1.080547 3.136106 4.464359 4.894638 5.513926 33 H 3.149958 1.079869 2.880973 4.053457 4.430299 34 H 5.197538 5.479520 4.174302 2.767263 2.220008 35 H 7.500987 6.944289 6.341647 5.369186 3.808622 36 H 5.981098 4.911004 2.752458 2.177437 2.208695 37 H 9.265877 9.315647 7.002899 5.730056 5.880673 38 H 11.218138 11.004258 8.612780 7.405086 7.358888 39 H 13.434721 13.015313 10.614150 9.482871 9.297328 40 H 12.413081 11.377952 9.217087 8.392195 7.929543 41 H 9.946228 8.985030 6.792076 5.917251 5.504168 42 H 4.147776 2.668033 1.085340 2.173876 2.900698 43 H 3.891908 3.181907 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437857 2.726216 2.348638 1.331099 0.000000 21 C 2.639932 3.738556 4.072444 3.649120 2.647985 22 C 3.121594 4.174630 4.698650 4.621206 3.882739 23 C 4.785885 5.661897 6.402822 6.682501 6.159559 24 C 4.870215 5.629389 6.069202 6.227924 5.781367 25 C 6.118869 6.704871 6.957904 7.136210 6.837811 26 C 7.170683 7.730471 8.093580 8.394616 8.130070 27 C 8.376599 8.835414 9.065517 9.361902 9.187245 28 C 8.673030 9.045955 9.053626 9.244694 9.142638 29 C 7.833402 8.193657 8.059670 8.123929 8.020958 30 C 6.530032 6.990638 6.953377 6.993793 6.790545 31 C 10.033613 10.335279 10.259536 10.452767 10.419145 32 H 5.683700 6.352567 7.050775 6.664101 5.818006 33 H 5.512100 6.108363 5.997781 4.906485 3.912814 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720266 37 H 5.619683 6.445043 7.273499 7.654804 7.171868 38 H 7.207294 7.828927 8.374252 8.754150 8.438674 39 H 9.226022 9.678041 9.979000 10.341489 10.175443 40 H 8.335881 8.617500 8.306535 8.277424 8.240770 41 H 5.999246 6.448086 6.267657 6.160381 5.941925 42 H 4.300918 5.232551 5.251341 4.240195 2.941511 43 H 4.683034 5.874432 6.284339 5.528415 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953710 3.761969 2.419841 30 C 5.118057 4.127549 3.772729 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338136 7.345650 9.049407 9.481286 10.915270 33 H 5.014022 6.460819 8.788444 8.611791 9.788550 34 H 2.958762 3.085245 4.333430 4.716025 6.054151 35 H 4.906553 5.345614 6.812942 6.394513 7.102584 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723689 4.037669 2.672581 2.142902 42 H 2.760806 4.149637 6.477904 6.206919 7.349205 43 H 3.054663 4.068437 6.032757 6.077621 7.347047 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929153 13.251450 13.649173 12.782019 11.406993 33 H 11.075720 12.195970 12.177656 11.026465 9.778887 34 H 6.963865 8.241722 8.708396 8.008056 6.685935 35 H 8.175132 9.033820 8.953248 7.990040 7.009680 36 H 6.265374 7.323526 7.298478 6.198993 4.910461 37 H 2.912972 4.248714 5.290388 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628817 9.735901 9.743110 8.636439 7.371673 43 H 8.471499 9.675034 9.898402 8.962375 7.650831 31 32 33 34 35 31 C 0.000000 32 H 15.060611 0.000000 33 H 13.464595 4.165145 0.000000 34 H 10.099743 5.614540 6.077591 0.000000 35 H 10.073758 8.081533 6.992012 4.187408 0.000000 36 H 8.612408 6.909137 4.890154 3.967741 5.156854 37 H 6.630016 9.733927 9.761044 5.041221 7.628323 38 H 4.579615 11.774443 11.296492 6.840804 8.508393 39 H 2.672859 14.056274 13.178022 9.011591 9.923320 40 H 2.673562 13.262162 11.200374 8.629444 8.180710 41 H 4.594748 10.787895 8.889009 6.301273 6.372977 42 H 11.045034 5.197813 2.576430 4.786308 6.235076 43 H 11.252541 4.795473 3.548608 4.771522 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629243 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507740 6.336550 4.950243 4.296534 0.000000 41 H 4.091403 4.788405 4.289005 4.949190 2.476574 42 H 2.498791 7.480619 8.879415 10.712776 8.882918 43 H 3.189333 6.905931 8.535993 10.559271 9.376688 41 42 43 41 H 0.000000 42 H 6.533380 0.000000 43 H 6.995682 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967578195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000012 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 909 273. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1159 226. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001027 0.000000263 -0.000000374 2 9 0.000000738 0.000002080 -0.000000353 3 9 0.000001552 -0.000000184 0.000000489 4 8 -0.000000434 0.000000076 -0.000000309 5 1 -0.000000549 0.000000033 -0.000000076 6 7 0.000000700 -0.000000316 0.000000575 7 7 -0.000000054 -0.000000557 -0.000000079 8 7 0.000000316 -0.000000673 0.000000509 9 7 -0.000000120 -0.000000111 -0.000000397 10 7 -0.000000573 0.000000041 0.000000496 11 6 0.000000268 -0.000000201 0.000000329 12 6 0.000000784 -0.000000586 -0.000000046 13 6 0.000000212 -0.000000801 0.000000351 14 6 -0.000000387 -0.000000720 0.000000278 15 6 0.000000658 0.000000415 0.000000101 16 6 0.000000368 0.000000941 -0.000000166 17 6 0.000000544 0.000001035 -0.000000249 18 6 0.000001271 0.000001359 0.000000189 19 6 0.000001554 0.000001062 0.000000270 20 6 0.000000953 -0.000000317 0.000000524 21 6 0.000000125 -0.000000215 0.000000050 22 6 -0.000000244 -0.000000078 -0.000000162 23 6 -0.000001213 -0.000000018 -0.000000644 24 6 -0.000000811 -0.000000109 -0.000000035 25 6 -0.000000673 -0.000000067 -0.000000180 26 6 -0.000001226 0.000000039 -0.000000383 27 6 -0.000001125 0.000000140 -0.000000338 28 6 -0.000000526 -0.000000083 -0.000000102 29 6 -0.000000046 -0.000000349 0.000000155 30 6 -0.000000078 -0.000000125 0.000000155 31 6 -0.000000271 -0.000000605 -0.000000872 32 1 0.000000005 0.000000006 0.000000038 33 1 0.000001201 -0.000000903 0.000000825 34 1 -0.000000160 0.000001029 -0.000000369 35 1 0.000001584 0.000001539 0.000000025 36 1 0.000000346 -0.000000689 0.000000380 37 1 -0.000001660 0.000000331 -0.000000637 38 1 -0.000001601 0.000000263 -0.000000672 39 1 -0.000001468 0.000000185 -0.000000635 40 1 0.000000403 -0.000000512 0.000000276 41 1 0.000000297 -0.000000402 0.000000206 42 1 0.000000578 -0.000001013 0.000000550 43 1 -0.000000208 -0.000001204 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000655 RMS 0.000000111 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 1.73D-11 DEPred=-8.10D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.27510100D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15536 0.84464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 0.00000 -0.00000 0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 0.00000 -0.00000 2.49295 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 -0.00000 2.74675 R13 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-0.00000 0.00155 D91 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D92 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.427560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709340 5.285935 7.306054 2 9 0 -1.132018 7.888756 3.767512 3 9 0 3.824117 9.716027 3.925538 4 8 0 3.137203 5.681919 4.877144 5 1 0 3.382470 5.430045 3.960828 6 7 0 5.340646 7.387224 0.974998 7 7 0 4.515205 5.989809 2.530330 8 7 0 5.004574 7.109610 3.115728 9 7 0 2.011230 7.549458 8.469800 10 7 0 -0.426743 9.364337 15.448264 11 6 0 4.736979 6.207081 1.248174 12 6 0 5.486762 7.928399 2.170743 13 6 0 4.929781 7.268104 4.558642 14 6 0 3.523756 6.994317 5.055543 15 6 0 2.376768 8.047389 4.913040 16 6 0 1.038657 7.524819 4.553911 17 6 0 0.082882 8.355056 4.103149 18 6 0 0.275927 9.786750 4.206027 19 6 0 1.551916 10.216170 4.186376 20 6 0 2.586356 9.399773 4.374140 21 6 0 3.027483 7.622829 6.287175 22 6 0 2.277762 6.933949 7.357450 23 6 0 1.070697 5.488963 8.885071 24 6 0 1.324048 6.746131 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255315 6.518273 11.610240 27 6 0 -0.098467 7.045806 12.839123 28 6 0 0.231080 8.369215 13.147877 29 6 0 0.915477 9.152979 12.215257 30 6 0 1.264245 8.615022 10.988350 31 6 0 -0.133012 8.920117 14.420710 32 1 0 4.453384 5.489547 0.491668 33 1 0 5.923051 8.890425 2.394966 34 1 0 0.834128 6.469434 4.670654 35 1 0 -0.580765 10.405298 4.467102 36 1 0 3.631559 8.428663 6.690247 37 1 0 0.555344 4.676028 9.373831 38 1 0 -0.007026 5.490385 11.388560 39 1 0 -0.628942 6.437800 13.562613 40 1 0 1.170654 10.178753 12.454947 41 1 0 1.794214 9.215680 10.260162 42 1 0 5.267058 8.269170 4.807788 43 1 0 5.591560 6.537611 5.030684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231565 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845207 4.932307 4.201361 0.000000 5 H 3.743083 5.144243 4.308821 0.981443 0.000000 6 N 7.595003 7.067181 4.053254 4.794785 4.071878 7 N 5.583534 6.085043 4.038429 2.738836 1.908599 8 N 5.634109 6.220101 2.973665 2.937339 2.483214 9 N 2.563002 5.666272 5.350785 4.202700 5.167498 10 N 9.353705 11.794690 12.286852 11.747787 12.725955 11 C 6.834692 6.604560 4.507138 4.000562 3.130011 12 C 6.900939 6.808780 3.006544 4.229859 3.724812 13 C 4.674239 6.144632 2.759646 2.414697 2.475886 14 C 3.357898 4.912767 2.962235 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961188 16 C 3.610639 2.337243 3.599310 2.811522 3.198951 17 C 4.724772 1.343901 3.985050 4.132021 4.411715 18 C 5.649972 2.403536 3.559962 5.048458 5.356455 19 C 5.836471 3.577123 2.341170 4.852805 5.129210 20 C 5.127275 4.059246 1.353998 3.791949 4.069812 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908287 3.875454 23 C 1.715336 6.066330 7.074345 4.513442 5.440214 24 C 2.543732 6.207691 6.672921 4.945027 5.919848 25 C 3.989908 7.229161 7.722876 6.399288 7.376656 26 C 4.707320 8.081540 9.056303 7.371522 8.335276 27 C 6.081132 9.169129 10.097958 8.701889 9.672214 28 C 6.768956 9.491054 9.988761 9.169086 10.147504 29 C 6.299566 8.783786 8.803219 8.416189 9.385195 30 C 4.983998 7.642646 7.592659 7.032631 8.001064 31 C 8.198772 10.749527 11.244597 10.595276 11.573605 32 H 7.348952 6.905365 5.481840 4.582765 3.631180 33 H 7.407192 7.256806 2.725765 4.921043 4.569541 34 H 3.018609 2.587638 4.476115 2.442738 2.842223 35 H 6.285867 2.669511 4.491255 6.025092 6.380964 36 H 3.735089 5.614762 3.055815 3.328113 4.062448 37 H 2.445280 6.678295 8.109893 5.281856 6.153193 38 H 4.433347 8.068343 9.393104 7.233353 8.164773 39 H 6.777823 9.914755 11.110793 9.496978 10.454725 40 H 7.123268 9.274584 8.944596 9.028396 9.979600 41 H 4.916996 7.244175 6.670706 6.577839 7.518989 42 H 5.272417 6.494234 2.225723 3.351859 3.511359 43 H 4.670721 6.973356 3.800990 2.603776 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631719 6.149769 0.000000 10 N 15.705005 14.236689 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204237 14.605616 13 C 3.609086 2.433097 1.453518 4.888175 12.315454 14 C 4.484006 2.892872 2.443153 3.775323 11.368030 15 C 4.972783 3.805766 3.318904 3.609999 10.981119 16 C 5.597737 4.305522 4.239017 4.034933 11.145320 17 C 6.194038 5.264374 5.171961 4.840987 11.401316 18 C 6.469053 5.932638 5.542195 5.118253 11.272093 19 C 5.715799 5.420857 4.766324 5.066561 11.466073 20 C 4.815665 4.329890 3.560368 4.530879 11.476770 21 C 5.798746 4.358205 3.772315 2.408735 9.944349 22 C 7.093829 5.403576 5.045648 1.298928 8.870311 23 C 9.187226 7.245565 7.168487 2.302758 7.767648 24 C 9.313154 7.569954 7.251334 1.377527 6.860949 25 C 10.645091 8.982919 8.578010 2.458231 5.386504 26 C 11.820492 10.043440 9.749967 3.742852 4.826564 27 C 13.055956 11.343382 10.981326 4.878061 3.505847 28 C 13.238238 11.693913 11.181093 5.072015 2.591290 29 C 12.208335 10.805624 10.183197 4.219053 3.506930 30 C 10.880797 9.433906 8.845027 2.834874 4.828224 31 C 14.597871 13.098616 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594064 16.202759 33 H 2.148282 3.227062 2.129413 7.348751 14.523535 34 H 5.899909 4.285015 4.496692 4.121351 11.230634 35 H 7.507774 7.015450 6.624484 5.558404 11.031467 36 H 6.055547 4.902423 4.049970 2.562279 9.697843 37 H 10.039427 8.014987 8.054925 3.345665 7.735856 38 H 11.859083 9.958324 9.807026 4.102718 5.627155 39 H 13.963719 12.180896 11.888029 5.843205 3.487289 40 H 12.528794 11.279685 10.551758 4.847800 3.489255 41 H 10.106171 8.806835 8.110788 2.455359 5.645454 42 H 3.933639 3.308713 2.067981 4.952649 12.117694 43 H 4.151312 2.776760 2.082977 5.066568 12.358654 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612198 1.516171 0.000000 15 C 4.731656 4.148061 2.692723 1.563602 0.000000 16 C 5.132438 5.062411 3.899586 2.590132 1.480741 17 C 5.867307 5.754836 4.988123 3.820769 2.452039 18 C 6.439247 5.894798 5.303421 4.366664 2.817584 19 C 5.903427 4.977919 4.498849 3.876073 2.431467 20 C 4.958843 3.928390 3.173278 2.670065 1.470810 21 C 5.506201 4.804835 2.594686 1.469092 1.578584 22 C 6.625657 6.179687 3.870166 2.618190 2.687878 23 C 8.501735 8.398493 6.064310 4.790498 4.901876 24 C 8.810603 8.385144 6.021590 4.834085 4.744961 25 C 10.213667 9.657650 7.296268 6.185330 5.978912 26 C 11.294005 10.883960 8.493403 7.339848 7.189662 27 C 12.587100 12.074274 9.690153 8.585294 8.363776 28 C 12.906621 12.178422 9.852166 8.844090 8.515872 29 C 11.981615 11.103536 8.848229 7.919877 7.528617 30 C 10.617395 9.800576 7.522731 6.552120 6.202363 31 C 14.303603 13.513957 11.208095 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894639 5.513930 33 H 3.149958 1.079869 2.880973 4.053457 4.430297 34 H 5.197542 5.479520 4.174302 2.767263 2.220008 35 H 7.500995 6.944291 6.341647 5.369186 3.808622 36 H 5.981099 4.911004 2.752457 2.177437 2.208696 37 H 9.265878 9.315647 7.002899 5.730056 5.880673 38 H 11.218139 11.004261 8.612788 7.405088 7.358879 39 H 13.434722 13.015315 10.614156 9.482872 9.297321 40 H 12.413082 11.377949 9.217079 8.392193 7.929551 41 H 9.946228 8.985027 6.792066 5.917249 5.504179 42 H 4.147776 2.668033 1.085340 2.173876 2.900697 43 H 3.891907 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649119 2.647986 22 C 3.121592 4.174628 4.698648 4.621205 3.882739 23 C 4.785883 5.661894 6.402819 6.682499 6.159558 24 C 4.870213 5.629385 6.069199 6.227921 5.781367 25 C 6.118867 6.704867 6.957900 7.136208 6.837811 26 C 7.170671 7.730454 8.093562 8.394603 8.130064 27 C 8.376589 8.835399 9.065501 9.361891 9.187240 28 C 8.673029 9.045953 9.053624 9.244692 9.142638 29 C 7.833409 8.193668 8.059682 8.123938 8.020965 30 C 6.530041 6.990650 6.953390 6.993803 6.790551 31 C 10.033612 10.335277 10.259534 10.452766 10.419146 32 H 5.683706 6.352576 7.050784 6.664109 5.818010 33 H 5.512098 6.108362 5.997779 4.906482 3.912812 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619682 6.445041 7.273497 7.654803 7.171868 38 H 7.207274 7.828897 8.374222 8.754130 8.438663 39 H 9.226007 9.678018 9.978976 10.341472 10.175435 40 H 8.335895 8.617520 8.306557 8.277441 8.240781 41 H 5.999264 6.448111 6.267685 6.160403 5.941939 42 H 4.300917 5.232550 5.251339 4.240194 2.941509 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338137 7.345651 9.049408 9.481287 10.915271 33 H 5.014021 6.460818 8.788444 8.611790 9.788549 34 H 2.958761 3.085244 4.333428 4.716022 6.054148 35 H 4.906553 5.345611 6.812939 6.394509 7.102579 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149636 6.477904 6.206920 7.349205 43 H 3.054661 4.068436 6.032757 6.077621 7.347046 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929153 13.251450 13.649174 12.782021 11.406995 33 H 11.075721 12.195971 12.177655 11.026462 9.778884 34 H 6.963854 8.241713 8.708395 8.008063 6.685943 35 H 8.175110 9.033800 8.953244 7.990054 7.009695 36 H 6.265376 7.323528 7.298477 6.198990 4.910458 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735904 9.743109 8.636434 7.371667 43 H 8.471507 9.675039 9.898400 8.962365 7.650822 31 32 33 34 35 31 C 0.000000 32 H 15.060612 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099742 5.614545 6.077590 0.000000 35 H 10.073756 8.081543 6.992011 4.187408 0.000000 36 H 8.612408 6.909138 4.890153 3.967740 5.156854 37 H 6.630016 9.733928 9.761043 5.041220 7.628321 38 H 4.579614 11.774443 11.296495 6.840784 8.508357 39 H 2.672859 14.056274 13.178024 9.011577 9.923291 40 H 2.673562 13.262165 11.200370 8.629456 8.180738 41 H 4.594748 10.787897 8.889004 6.301288 6.373011 42 H 11.045033 5.197813 2.576430 4.786307 6.235074 43 H 11.252539 4.795472 3.548609 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507736 6.336550 4.950243 4.296534 0.000000 41 H 4.091396 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480620 8.879424 10.712782 8.882909 43 H 3.189331 6.905931 8.536007 10.559281 9.376673 41 42 43 41 H 0.000000 42 H 6.533369 0.000000 43 H 6.995665 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194846 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967157297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000016 -0.000013 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3313 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001102 0.000000104 -0.000000414 2 9 0.000000615 0.000001995 -0.000000396 3 9 0.000001449 -0.000000236 0.000000539 4 8 -0.000000525 -0.000000052 -0.000000210 5 1 -0.000000535 -0.000000029 -0.000000156 6 7 0.000000768 -0.000000362 0.000000482 7 7 -0.000000101 -0.000000377 0.000000061 8 7 0.000000371 -0.000000574 0.000000339 9 7 -0.000000230 -0.000000184 -0.000000055 10 7 -0.000000466 -0.000000156 0.000000091 11 6 0.000000190 -0.000000259 0.000000179 12 6 0.000000771 -0.000000719 0.000000398 13 6 0.000000202 -0.000000837 0.000000285 14 6 -0.000000114 -0.000000453 0.000000120 15 6 0.000000582 0.000000303 0.000000113 16 6 0.000000286 0.000000894 -0.000000167 17 6 0.000000680 0.000001243 -0.000000201 18 6 0.000001389 0.000001356 0.000000119 19 6 0.000001561 0.000000731 0.000000325 20 6 0.000000998 0.000000134 0.000000391 21 6 0.000000122 -0.000000232 0.000000074 22 6 -0.000000323 -0.000000094 -0.000000067 23 6 -0.000001197 0.000000162 -0.000000539 24 6 -0.000000719 -0.000000047 -0.000000228 25 6 -0.000000658 -0.000000079 -0.000000225 26 6 -0.000001135 0.000000074 -0.000000437 27 6 -0.000001070 0.000000097 -0.000000357 28 6 -0.000000544 -0.000000129 -0.000000103 29 6 -0.000000083 -0.000000313 0.000000111 30 6 -0.000000131 -0.000000239 0.000000062 31 6 -0.000000396 -0.000000338 -0.000000382 32 1 -0.000000020 0.000000019 -0.000000008 33 1 0.000001209 -0.000000947 0.000000764 34 1 -0.000000173 0.000000955 -0.000000369 35 1 0.000001571 0.000001582 0.000000066 36 1 0.000000390 -0.000000624 0.000000371 37 1 -0.000001637 0.000000327 -0.000000687 38 1 -0.000001544 0.000000233 -0.000000638 39 1 -0.000001424 0.000000157 -0.000000590 40 1 0.000000350 -0.000000470 0.000000264 41 1 0.000000238 -0.000000378 0.000000200 42 1 0.000000582 -0.000001028 0.000000554 43 1 -0.000000199 -0.000001212 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001995 RMS 0.000000646 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 0.000000026 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.36D-11 DEPred=-3.43D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-7.70448607D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84861 0.15139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 -0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 -0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.581917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709337 5.285935 7.306052 2 9 0 -1.132020 7.888762 3.767518 3 9 0 3.824117 9.716028 3.925536 4 8 0 3.137202 5.681920 4.877140 5 1 0 3.382474 5.430044 3.960827 6 7 0 5.340643 7.387222 0.974997 7 7 0 4.515215 5.989802 2.530332 8 7 0 5.004575 7.109608 3.115728 9 7 0 2.011231 7.549457 8.469799 10 7 0 -0.426742 9.364337 15.448263 11 6 0 4.736986 6.207074 1.248176 12 6 0 5.486755 7.928400 2.170741 13 6 0 4.929781 7.268104 4.558641 14 6 0 3.523755 6.994316 5.055541 15 6 0 2.376769 8.047390 4.913040 16 6 0 1.038657 7.524822 4.553913 17 6 0 0.082882 8.355060 4.103153 18 6 0 0.275928 9.786754 4.206033 19 6 0 1.551918 10.216173 4.186381 20 6 0 2.586357 9.399774 4.374141 21 6 0 3.027483 7.622827 6.287174 22 6 0 2.277762 6.933948 7.357449 23 6 0 1.070693 5.488963 8.885068 24 6 0 1.324047 6.746130 9.352990 25 6 0 0.940341 7.292939 10.667591 26 6 0 0.255319 6.518271 11.610240 27 6 0 -0.098463 7.045805 12.839124 28 6 0 0.231081 8.369215 13.147876 29 6 0 0.915473 9.152980 12.215255 30 6 0 1.264241 8.615023 10.988347 31 6 0 -0.133011 8.920117 14.420708 32 1 0 4.453397 5.489536 0.491671 33 1 0 5.923036 8.890430 2.394962 34 1 0 0.834127 6.469436 4.670654 35 1 0 -0.580763 10.405303 4.467110 36 1 0 3.631561 8.428661 6.690248 37 1 0 0.555338 4.676030 9.373828 38 1 0 -0.007020 5.490382 11.388562 39 1 0 -0.628936 6.437798 13.562615 40 1 0 1.170649 10.178755 12.454943 41 1 0 1.794208 9.215681 10.260158 42 1 0 5.267057 8.269170 4.807787 43 1 0 5.591560 6.537613 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231562 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144251 4.308822 0.981443 0.000000 6 N 7.595002 7.067183 4.053254 4.794782 4.071873 7 N 5.583537 6.085059 4.038437 2.738836 1.908598 8 N 5.634110 6.220105 2.973667 2.937338 2.483212 9 N 2.563002 5.666268 5.350786 4.202702 5.167499 10 N 9.353705 11.794683 12.286852 11.747788 12.725957 11 C 6.834692 6.604574 4.507144 4.000560 3.130009 12 C 6.900937 6.808777 3.006540 4.229855 3.724807 13 C 4.674240 6.144633 2.759646 2.414697 2.475884 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961191 16 C 3.610637 2.337243 3.599310 2.811522 3.198957 17 C 4.724769 1.343901 3.985050 4.132022 4.411721 18 C 5.649969 2.403536 3.559962 5.048459 5.356461 19 C 5.836469 3.577123 2.341170 4.852806 5.129214 20 C 5.127274 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042409 4.680727 2.908288 3.875456 23 C 1.715336 6.066325 7.074346 4.513444 5.440216 24 C 2.543733 6.207686 6.672923 4.945028 5.919850 25 C 3.989908 7.229156 7.722877 6.399289 7.376658 26 C 4.707320 8.081537 9.056304 7.371524 8.335278 27 C 6.081132 9.169125 10.097959 8.701890 9.672216 28 C 6.768956 9.491048 9.988762 9.169087 10.147506 29 C 6.299566 8.783776 8.803219 8.416190 9.385197 30 C 4.983998 7.642637 7.592659 7.032633 8.001065 31 C 8.198772 10.749520 11.244598 10.595277 11.573606 32 H 7.348953 6.905385 5.481848 4.582764 3.631178 33 H 7.407189 7.256794 2.725753 4.921038 4.569536 34 H 3.018607 2.587638 4.476114 2.442739 2.842229 35 H 6.285863 2.669511 4.491255 6.025092 6.380969 36 H 3.735089 5.614761 3.055818 3.328113 4.062448 37 H 2.445280 6.678288 8.109894 5.281859 6.153195 38 H 4.433347 8.068343 9.393106 7.233355 8.164775 39 H 6.777824 9.914753 11.110795 9.496979 10.454727 40 H 7.123268 9.274573 8.944596 9.028397 9.979601 41 H 4.916996 7.244163 6.670706 6.577840 7.518990 42 H 5.272418 6.494232 2.225722 3.351859 3.511357 43 H 4.670723 6.973358 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149769 0.000000 10 N 15.705004 14.236691 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605614 13 C 3.609086 2.433096 1.453518 4.888174 12.315453 14 C 4.484005 2.892875 2.443153 3.775323 11.368030 15 C 4.972782 3.805775 3.318905 3.609998 10.981118 16 C 5.597737 4.305534 4.239020 4.034932 11.145317 17 C 6.194040 5.264389 5.171965 4.840983 11.401310 18 C 6.469056 5.932654 5.542200 5.118249 11.272086 19 C 5.715802 5.420871 4.766328 5.066558 11.466068 20 C 4.815666 4.329901 3.560371 4.530878 11.476768 21 C 5.798745 4.358209 3.772315 2.408735 9.944349 22 C 7.093827 5.403579 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569957 7.251334 1.377527 6.860949 25 C 10.645090 8.982922 8.578010 2.458231 5.386504 26 C 11.820491 10.043442 9.749967 3.742852 4.826564 27 C 13.055955 11.343384 10.981325 4.878061 3.505847 28 C 13.238237 11.693915 11.181093 5.072015 2.591290 29 C 12.208334 10.805627 10.183198 4.219053 3.506930 30 C 10.880796 9.433909 8.845027 2.834874 4.828224 31 C 14.597870 13.098618 12.548917 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348746 14.523530 34 H 5.899907 4.285025 4.496694 4.121350 11.230632 35 H 7.507777 7.015465 6.624488 5.558399 11.031457 36 H 6.055547 4.902426 4.049971 2.562279 9.697842 37 H 10.039425 8.014990 8.054926 3.345665 7.735856 38 H 11.859082 9.958326 9.807026 4.102719 5.627154 39 H 13.963718 12.180898 11.888029 5.843205 3.487288 40 H 12.528793 11.279688 10.551758 4.847799 3.489255 41 H 10.106170 8.806838 8.110788 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117693 43 H 4.151313 2.776756 2.082976 5.066566 12.358652 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612195 1.516172 0.000000 15 C 4.731662 4.148057 2.692723 1.563602 0.000000 16 C 5.132446 5.062407 3.899586 2.590132 1.480741 17 C 5.867319 5.754833 4.988123 3.820769 2.452039 18 C 6.439260 5.894795 5.303421 4.366664 2.817584 19 C 5.903439 4.977916 4.498850 3.876073 2.431467 20 C 4.958851 3.928387 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790499 4.901876 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213668 9.657648 7.296267 6.185330 5.978911 26 C 11.294006 10.883958 8.493403 7.339848 7.189662 27 C 12.587101 12.074272 9.690152 8.585294 8.363776 28 C 12.906622 12.178420 9.852166 8.844090 8.515871 29 C 11.981617 11.103534 8.848229 7.919877 7.528615 30 C 10.617397 9.800574 7.522731 6.552120 6.202361 31 C 14.303604 13.513955 11.208094 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894641 5.513938 33 H 3.149958 1.079869 2.880973 4.053452 4.430287 34 H 5.197548 5.479515 4.174302 2.767262 2.220008 35 H 7.501008 6.944288 6.341647 5.369186 3.808622 36 H 5.981101 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002900 5.730057 5.880672 38 H 11.218140 11.004259 8.612787 7.405089 7.358880 39 H 13.434723 13.015313 10.614155 9.482872 9.297322 40 H 12.413084 11.377947 9.217079 8.392193 7.929548 41 H 9.946230 8.985025 6.792066 5.917249 5.504176 42 H 4.147776 2.668034 1.085340 2.173876 2.900694 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121591 4.174626 4.698645 4.621204 3.882738 23 C 4.785881 5.661889 6.402814 6.682496 6.159557 24 C 4.870211 5.629381 6.069194 6.227919 5.781366 25 C 6.118864 6.704862 6.957894 7.136204 6.837809 26 C 7.170671 7.730451 8.093559 8.394601 8.130063 27 C 8.376588 8.835396 9.065497 9.361888 9.187239 28 C 8.673026 9.045947 9.053617 9.244688 9.142636 29 C 7.833405 8.193660 8.059673 8.123931 8.020961 30 C 6.530036 6.990643 6.953381 6.993796 6.790548 31 C 10.033609 10.335272 10.259527 10.452761 10.419143 32 H 5.683718 6.352593 7.050803 6.664125 5.818022 33 H 5.512088 6.108350 5.997766 4.906470 3.912800 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392220 4.390446 3.713417 2.720269 37 H 5.619679 6.445036 7.273492 7.654800 7.171867 38 H 7.207275 7.828898 8.374222 8.754130 8.438664 39 H 9.226007 9.678016 9.978974 10.341470 10.175435 40 H 8.335890 8.617510 8.306546 8.277432 8.240777 41 H 5.999258 6.448102 6.267673 6.160394 5.941935 42 H 4.300916 5.232548 5.251336 4.240191 2.941507 43 H 4.683036 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014016 6.460814 8.788440 8.611786 9.788545 34 H 2.958760 3.085243 4.333426 4.716021 6.054147 35 H 4.906551 5.345608 6.812933 6.394503 7.102572 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349205 43 H 3.054660 4.068436 6.032758 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649177 12.782024 11.406998 33 H 11.075717 12.195967 12.177650 11.026457 9.778879 34 H 6.963854 8.241713 8.708393 8.008060 6.685940 35 H 8.175105 9.033795 8.953236 7.990043 7.009684 36 H 6.265375 7.323527 7.298476 6.198989 4.910457 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735903 9.743108 8.636433 7.371667 43 H 8.471505 9.675037 9.898399 8.962365 7.650821 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099740 5.614554 6.077580 0.000000 35 H 10.073747 8.081562 6.991998 4.187408 0.000000 36 H 8.612407 6.909141 4.890150 3.967740 5.156853 37 H 6.630015 9.733928 9.761040 5.041218 7.628314 38 H 4.579614 11.774445 11.296491 6.840787 8.508356 39 H 2.672858 14.056276 13.178020 9.011578 9.923287 40 H 2.673562 13.262167 11.200365 8.629452 8.180724 41 H 4.594748 10.787900 8.888999 6.301284 6.372997 42 H 11.045032 5.197813 2.576430 4.786305 6.235072 43 H 11.252537 4.795469 3.548613 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507736 6.336550 4.950243 4.296534 0.000000 41 H 4.091396 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879423 10.712781 8.882909 43 H 3.189327 6.905933 8.536005 10.559279 9.376672 41 42 43 41 H 0.000000 42 H 6.533369 0.000000 43 H 6.995665 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966773248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3275 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2306 1617. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001032 0.000000186 -0.000000449 2 9 0.000000532 0.000001928 -0.000000440 3 9 0.000001288 -0.000000266 0.000000617 4 8 -0.000000587 -0.000000143 -0.000000129 5 1 -0.000000542 -0.000000074 -0.000000189 6 7 0.000000757 -0.000000529 0.000000361 7 7 -0.000000150 -0.000000268 0.000000066 8 7 0.000000287 -0.000000680 0.000000304 9 7 -0.000000234 -0.000000194 -0.000000036 10 7 -0.000000375 -0.000000306 -0.000000230 11 6 0.000000167 -0.000000195 0.000000104 12 6 0.000000900 -0.000000705 0.000000640 13 6 0.000000172 -0.000000838 0.000000394 14 6 0.000000119 -0.000000194 0.000000075 15 6 0.000000399 0.000000166 0.000000125 16 6 0.000000341 0.000000844 -0.000000166 17 6 0.000000771 0.000001521 -0.000000149 18 6 0.000001283 0.000001156 0.000000067 19 6 0.000001520 0.000000700 0.000000326 20 6 0.000001307 0.000000298 0.000000333 21 6 0.000000061 -0.000000329 0.000000172 22 6 -0.000000369 -0.000000116 -0.000000125 23 6 -0.000001222 0.000000154 -0.000000434 24 6 -0.000000720 -0.000000015 -0.000000270 25 6 -0.000000664 -0.000000064 -0.000000210 26 6 -0.000001137 0.000000083 -0.000000440 27 6 -0.000001084 -0.000000060 -0.000000486 28 6 -0.000000515 -0.000000176 -0.000000205 29 6 -0.000000008 -0.000000289 -0.000000001 30 6 -0.000000107 -0.000000261 0.000000021 31 6 -0.000000556 -0.000000051 0.000000202 32 1 -0.000000040 0.000000042 -0.000000032 33 1 0.000001230 -0.000000925 0.000000713 34 1 -0.000000185 0.000000949 -0.000000363 35 1 0.000001607 0.000001625 0.000000067 36 1 0.000000405 -0.000000611 0.000000307 37 1 -0.000001623 0.000000294 -0.000000701 38 1 -0.000001564 0.000000240 -0.000000645 39 1 -0.000001465 0.000000151 -0.000000563 40 1 0.000000374 -0.000000436 0.000000291 41 1 0.000000250 -0.000000379 0.000000229 42 1 0.000000612 -0.000001032 0.000000543 43 1 -0.000000203 -0.000001201 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000037 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 1.23D-11 DEPred=-1.58D-12 R=-7.76D+00 Trust test=-7.76D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.31304126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50508274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 -0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10308 A31 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 -0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A44 2.18873 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A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D5 -0.81119 -0.00000 0.00000 -0.00001 -0.00001 -0.81121 D6 1.74057 0.00000 0.00000 -0.00001 -0.00001 1.74056 D7 2.96188 -0.00000 0.00000 -0.00001 -0.00001 2.96186 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13019 D19 0.00771 0.00000 0.00000 -0.00000 -0.00000 0.00771 D20 -0.87467 0.00000 0.00000 0.00002 0.00002 -0.87465 D21 -3.02941 0.00000 0.00000 0.00002 0.00002 -3.02939 D22 1.18310 0.00000 0.00000 0.00002 0.00002 1.18311 D23 2.24841 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-0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00001 -0.00001 1.21945 D58 -2.06358 -0.00000 0.00000 -0.00001 -0.00001 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31572 D62 -0.03899 -0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92504 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 -0.00000 0.00000 0.00000 0.00000 2.75119 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 0.00000 0.00000 0.00000 0.00000 -0.10409 D76 3.01146 0.00000 0.00000 0.00000 0.00000 3.01146 D77 1.23211 -0.00000 0.00000 0.00000 0.00000 1.23211 D78 -1.93552 -0.00000 0.00000 0.00000 0.00000 -1.93552 D79 -2.69910 0.00000 0.00000 0.00000 0.00000 -2.69909 D80 0.41645 0.00000 0.00000 0.00000 0.00000 0.41646 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12846 -0.00000 0.00000 -0.00003 -0.00003 -3.12849 D86 0.01317 -0.00000 0.00000 -0.00003 -0.00003 0.01314 D87 0.01329 -0.00000 0.00000 -0.00003 -0.00003 0.01326 D88 -3.12826 -0.00000 0.00000 -0.00003 -0.00003 -3.12829 D89 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000017 0.000004 NO Predicted change in Energy=-9.461500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709350 5.285933 7.306059 2 9 0 -1.132019 7.888741 3.767509 3 9 0 3.824112 9.716027 3.925536 4 8 0 3.137207 5.681919 4.877147 5 1 0 3.382469 5.430047 3.960830 6 7 0 5.340651 7.387228 0.974999 7 7 0 4.515193 5.989819 2.530327 8 7 0 5.004572 7.109615 3.115727 9 7 0 2.011230 7.549460 8.469800 10 7 0 -0.426743 9.364338 15.448265 11 6 0 4.736971 6.207091 1.248172 12 6 0 5.486770 7.928400 2.170744 13 6 0 4.929781 7.268107 4.558642 14 6 0 3.523757 6.994318 5.055544 15 6 0 2.376766 8.047387 4.913041 16 6 0 1.038657 7.524813 4.553912 17 6 0 0.082880 8.355046 4.103146 18 6 0 0.275921 9.786741 4.206019 19 6 0 1.551909 10.216164 4.186369 20 6 0 2.586351 9.399770 4.374137 21 6 0 3.027482 7.622830 6.287175 22 6 0 2.277765 6.933950 7.357451 23 6 0 1.070706 5.488961 8.885075 24 6 0 1.324051 6.746132 9.352993 25 6 0 0.940342 7.292941 10.667593 26 6 0 0.255298 6.518280 11.610233 27 6 0 -0.098484 7.045813 12.839116 28 6 0 0.231080 8.369216 13.147877 29 6 0 0.915494 9.152974 12.215266 30 6 0 1.264262 8.615017 10.988359 31 6 0 -0.133012 8.920118 14.420711 32 1 0 4.453370 5.489561 0.491665 33 1 0 5.923069 8.890421 2.394969 34 1 0 0.834130 6.469427 4.670658 35 1 0 -0.580773 10.405287 4.467091 36 1 0 3.631557 8.428667 6.690246 37 1 0 0.555359 4.676024 9.373838 38 1 0 -0.007058 5.490398 11.388546 39 1 0 -0.628974 6.437812 13.562600 40 1 0 1.170685 10.178743 12.454962 41 1 0 1.794246 9.215670 10.260177 42 1 0 5.267058 8.269173 4.807788 43 1 0 5.591561 6.537615 5.030683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231570 0.000000 3 F 5.960359 5.284617 0.000000 4 O 2.845206 4.932306 4.201360 0.000000 5 H 3.743081 5.144234 4.308818 0.981443 0.000000 6 N 7.595006 7.067184 4.053254 4.794790 4.071882 7 N 5.583532 6.085025 4.038418 2.738834 1.908598 8 N 5.634109 6.220097 2.973661 2.937340 2.483216 9 N 2.563002 5.666274 5.350784 4.202700 5.167497 10 N 9.353705 11.794696 12.286852 11.747787 12.725955 11 C 6.834692 6.604548 4.507130 4.000564 3.130013 12 C 6.900941 6.808788 3.006549 4.229863 3.724816 13 C 4.674237 6.144631 2.759644 2.414696 2.475887 14 C 3.357897 4.912766 2.962234 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961184 16 C 3.610641 2.337243 3.599310 2.811521 3.198945 17 C 4.724776 1.343901 3.985051 4.132020 4.411707 18 C 5.649977 2.403536 3.559962 5.048458 5.356448 19 C 5.836474 3.577123 2.341170 4.852805 5.129204 20 C 5.127276 4.059246 1.353998 3.791949 4.069807 21 C 2.869963 4.870408 3.254755 2.401532 3.216551 22 C 1.744046 5.042413 4.680725 2.908287 3.875453 23 C 1.715336 6.066335 7.074345 4.513441 5.440213 24 C 2.543732 6.207694 6.672921 4.945026 5.919847 25 C 3.989908 7.229164 7.722875 6.399287 7.376655 26 C 4.707319 8.081529 9.056300 7.371522 8.335275 27 C 6.081132 9.169121 10.097955 8.701888 9.672213 28 C 6.768956 9.491059 9.988761 9.169085 10.147503 29 C 6.299566 8.783803 8.803221 8.416188 9.385194 30 C 4.983998 7.642663 7.592662 7.032630 8.001062 31 C 8.198772 10.749532 11.244598 10.595276 11.573604 32 H 7.348951 6.905345 5.481829 4.582766 3.631181 33 H 7.407197 7.256824 2.725781 4.921048 4.569546 34 H 3.018610 2.587638 4.476115 2.442738 2.842218 35 H 6.285873 2.669511 4.491255 6.025091 6.380956 36 H 3.735088 5.614763 3.055813 3.328113 4.062448 37 H 2.445280 6.678302 8.109893 5.281855 6.153191 38 H 4.433346 8.068320 9.393099 7.233353 8.164772 39 H 6.777823 9.914739 11.110790 9.496978 10.454724 40 H 7.123268 9.274610 8.944600 9.028395 9.979598 41 H 4.916996 7.244204 6.670711 6.577838 7.518988 42 H 5.272415 6.494235 2.225724 3.351859 3.511360 43 H 4.670718 6.973354 3.800990 2.603775 2.692838 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202647 6.631715 6.149769 0.000000 10 N 15.705007 14.236686 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834764 15.436152 12 C 1.320616 2.198035 1.340119 7.204240 14.605619 13 C 3.609086 2.433097 1.453518 4.888175 12.315455 14 C 4.484009 2.892868 2.443153 3.775323 11.368030 15 C 4.972786 3.805756 3.318903 3.609998 10.981119 16 C 5.597741 4.305509 4.239015 4.034933 11.145321 17 C 6.194040 5.264357 5.171957 4.840988 11.401321 18 C 6.469053 5.932620 5.542191 5.118256 11.272101 19 C 5.715798 5.420841 4.766319 5.066563 11.466079 20 C 4.815665 4.329877 3.560365 4.530880 11.476773 21 C 5.798748 4.358201 3.772314 2.408735 9.944350 22 C 7.093831 5.403573 5.045648 1.298928 8.870311 23 C 9.187228 7.245562 7.168486 2.302758 7.767648 24 C 9.313156 7.569952 7.251334 1.377527 6.860949 25 C 10.645093 8.982916 8.578010 2.458231 5.386504 26 C 11.820494 10.043439 9.749969 3.742852 4.826564 27 C 13.055958 11.343380 10.981327 4.878061 3.505848 28 C 13.238240 11.693910 11.181094 5.072016 2.591290 29 C 12.208337 10.805620 10.183196 4.219053 3.506930 30 C 10.880799 9.433902 8.845025 2.834874 4.828224 31 C 14.597873 13.098614 12.548918 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594061 16.202756 33 H 2.148282 3.227062 2.129413 7.348757 14.523541 34 H 5.899915 4.285005 4.496692 4.121348 11.230633 35 H 7.507773 7.015432 6.624479 5.558409 11.031478 36 H 6.055547 4.902420 4.049970 2.562280 9.697844 37 H 10.039430 8.014985 8.054924 3.345665 7.735857 38 H 11.859086 9.958324 9.807029 4.102719 5.627155 39 H 13.963722 12.180895 11.888032 5.843205 3.487289 40 H 12.528796 11.279680 10.551755 4.847800 3.489255 41 H 10.106173 8.806830 8.110784 2.455359 5.645454 42 H 3.933639 3.308713 2.067981 4.952649 12.117694 43 H 4.151310 2.776765 2.082977 5.066569 12.358655 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481687 2.539346 0.000000 14 C 4.072800 3.612202 1.516171 0.000000 15 C 4.731651 4.148068 2.692723 1.563602 0.000000 16 C 5.132430 5.062419 3.899586 2.590132 1.480741 17 C 5.867295 5.754844 4.988122 3.820769 2.452039 18 C 6.439233 5.894804 5.303420 4.366664 2.817584 19 C 5.903413 4.977925 4.498849 3.876073 2.431467 20 C 4.958833 3.928396 3.173278 2.670065 1.470810 21 C 5.506199 4.804839 2.594686 1.469092 1.578584 22 C 6.625656 6.179691 3.870166 2.618190 2.687878 23 C 8.501735 8.398496 6.064309 4.790498 4.901877 24 C 8.810602 8.385147 6.021590 4.834084 4.744961 25 C 10.213665 9.657653 7.296268 6.185330 5.978911 26 C 11.294004 10.883964 8.493407 7.339849 7.189658 27 C 12.587099 12.074278 9.690156 8.585294 8.363773 28 C 12.906620 12.178425 9.852167 8.844090 8.515872 29 C 11.981614 11.103538 8.848227 7.919877 7.528621 30 C 10.617394 9.800578 7.522729 6.552120 6.202367 31 C 14.303602 13.513961 11.208096 10.236553 9.872003 32 H 1.080547 3.136106 4.464359 4.894637 5.513921 33 H 3.149958 1.079869 2.880973 4.053463 4.430311 34 H 5.197538 5.479529 4.174302 2.767263 2.220008 35 H 7.500980 6.944297 6.341647 5.369186 3.808622 36 H 5.981096 4.911006 2.752458 2.177437 2.208695 37 H 9.265878 9.315649 7.002897 5.730055 5.880674 38 H 11.218139 11.004266 8.612794 7.405089 7.358871 39 H 13.434721 13.015320 10.614160 9.482872 9.297316 40 H 12.413080 11.377951 9.217075 8.392192 7.929558 41 H 9.946226 8.985028 6.792060 5.917248 5.504188 42 H 4.147775 2.668033 1.085340 2.173876 2.900699 43 H 3.891909 3.181904 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639931 3.738557 4.072445 3.649120 2.647986 22 C 3.121593 4.174630 4.698651 4.621207 3.882739 23 C 4.785885 5.661898 6.402824 6.682503 6.159560 24 C 4.870213 5.629388 6.069203 6.227925 5.781368 25 C 6.118867 6.704870 6.957904 7.136211 6.837812 26 C 7.170664 7.730445 8.093555 8.394599 8.130060 27 C 8.376583 8.835392 9.065497 9.361888 9.187237 28 C 8.673029 9.045957 9.053630 9.244697 9.142640 29 C 7.833417 8.193682 8.059699 8.123951 8.020971 30 C 6.530049 6.990665 6.953408 6.993816 6.790559 31 C 10.033613 10.335282 10.259541 10.452772 10.419148 32 H 5.683694 6.352557 7.050763 6.664090 5.817997 33 H 5.512114 6.108379 5.997797 4.906500 3.912828 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324212 36 H 3.479082 4.392222 4.390449 3.713419 2.720268 37 H 5.619685 6.445047 7.273504 7.654808 7.171870 38 H 7.207259 7.828879 8.374206 8.754118 8.438655 39 H 9.225997 9.678005 9.978966 10.341465 10.175429 40 H 8.335908 8.617541 8.306583 8.277460 8.240791 41 H 5.999281 6.448137 6.267716 6.160426 5.941952 42 H 4.300919 5.232551 5.251341 4.240196 2.941511 43 H 4.683034 5.874431 6.284338 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025040 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338134 7.345648 9.049407 9.481284 10.915268 33 H 5.014028 6.460824 8.788449 8.611796 9.788555 34 H 2.958760 3.085242 4.333428 4.716021 6.054146 35 H 4.906555 5.345616 6.812946 6.394515 7.102586 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725608 2.737187 2.160209 39 H 8.228350 6.870164 5.066405 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454521 3.723688 4.037670 2.672580 2.142901 42 H 2.760805 4.149636 6.477902 6.206919 7.349205 43 H 3.054662 4.068437 6.032756 6.077621 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929150 13.251448 13.649171 12.782018 11.406992 33 H 11.075728 12.195978 12.177661 11.026467 9.778889 34 H 6.963844 8.241705 8.708393 8.008068 6.685949 35 H 8.175103 9.033797 8.953254 7.990077 7.009719 36 H 6.265378 7.323530 7.298478 6.198989 4.910456 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735907 9.743109 8.636431 7.371664 43 H 8.471514 9.675046 9.898402 8.962362 7.650817 31 32 33 34 35 31 C 0.000000 32 H 15.060609 0.000000 33 H 13.464600 4.165145 0.000000 34 H 10.099741 5.614537 6.077604 0.000000 35 H 10.073766 8.081521 6.992029 4.187408 0.000000 36 H 8.612409 6.909135 4.890158 3.967740 5.156857 37 H 6.630016 9.733927 9.761048 5.041221 7.628330 38 H 4.579615 11.774440 11.296503 6.840768 8.508339 39 H 2.672859 14.056271 13.178032 9.011565 9.923279 40 H 2.673562 13.262162 11.200374 8.629466 8.180771 41 H 4.594748 10.787895 8.889008 6.301301 6.373049 42 H 11.045033 5.197812 2.576430 4.786308 6.235077 43 H 11.252541 4.795475 3.548602 4.771521 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629251 2.244675 0.000000 39 H 8.327357 4.695984 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091392 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480617 8.879429 10.712787 8.882904 43 H 3.189333 6.905928 8.536019 10.559291 9.376666 41 42 43 41 H 0.000000 42 H 6.533362 0.000000 43 H 6.995655 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967455504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000030 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2724 1296. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2107 1820. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001179 0.000000054 -0.000000418 2 9 0.000000671 0.000002020 -0.000000374 3 9 0.000001456 -0.000000216 0.000000531 4 8 -0.000000502 0.000000014 -0.000000225 5 1 -0.000000526 -0.000000051 -0.000000141 6 7 0.000000728 -0.000000285 0.000000398 7 7 0.000000079 -0.000000401 0.000000022 8 7 0.000000359 -0.000000637 0.000000392 9 7 -0.000000215 -0.000000159 0.000000018 10 7 -0.000000471 -0.000000162 0.000000097 11 6 0.000000173 -0.000000310 0.000000309 12 6 0.000000670 -0.000000698 0.000000369 13 6 0.000000174 -0.000000838 0.000000261 14 6 -0.000000190 -0.000000506 0.000000072 15 6 0.000000677 0.000000321 0.000000098 16 6 0.000000262 0.000000944 -0.000000158 17 6 0.000000580 0.000001137 -0.000000223 18 6 0.000001460 0.000001433 0.000000131 19 6 0.000001556 0.000000769 0.000000340 20 6 0.000000943 0.000000065 0.000000384 21 6 0.000000153 -0.000000205 0.000000014 22 6 -0.000000305 -0.000000144 -0.000000027 23 6 -0.000001170 0.000000190 -0.000000626 24 6 -0.000000714 -0.000000052 -0.000000213 25 6 -0.000000648 -0.000000060 -0.000000233 26 6 -0.000001109 0.000000073 -0.000000419 27 6 -0.000000997 0.000000325 -0.000000230 28 6 -0.000000587 -0.000000116 0.000000006 29 6 -0.000000222 -0.000000380 0.000000272 30 6 -0.000000176 -0.000000247 0.000000073 31 6 -0.000000303 -0.000000451 -0.000000692 32 1 0.000000022 0.000000005 -0.000000012 33 1 0.000001180 -0.000000897 0.000000783 34 1 -0.000000173 0.000000928 -0.000000382 35 1 0.000001568 0.000001576 0.000000080 36 1 0.000000393 -0.000000610 0.000000398 37 1 -0.000001656 0.000000334 -0.000000684 38 1 -0.000001517 0.000000200 -0.000000640 39 1 -0.000001380 0.000000157 -0.000000612 40 1 0.000000322 -0.000000498 0.000000232 41 1 0.000000224 -0.000000364 0.000000158 42 1 0.000000566 -0.000001034 0.000000547 43 1 -0.000000177 -0.000001223 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000081 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 7.28D-12 DEPred=-9.46D-12 R=-7.69D-01 Trust test=-7.69D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.26840317D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19505 0.80495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 0.00000 -0.00000 2.49295 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 -0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 -0.00000 0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53955 0.00000 -0.00000 0.00000 -0.00000 2.53955 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 0.00000 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-0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000015 0.000004 NO Predicted change in Energy=-3.277323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709339 5.285935 7.306054 2 9 0 -1.132017 7.888758 3.767510 3 9 0 3.824120 9.716027 3.925541 4 8 0 3.137201 5.681919 4.877144 5 1 0 3.382468 5.430045 3.960828 6 7 0 5.340647 7.387225 0.974999 7 7 0 4.515201 5.989811 2.530329 8 7 0 5.004573 7.109609 3.115728 9 7 0 2.011230 7.549457 8.469800 10 7 0 -0.426744 9.364337 15.448264 11 6 0 4.736975 6.207083 1.248173 12 6 0 5.486764 7.928398 2.170744 13 6 0 4.929781 7.268102 4.558642 14 6 0 3.523756 6.994316 5.055543 15 6 0 2.376769 8.047389 4.913041 16 6 0 1.038657 7.524820 4.553911 17 6 0 0.082884 8.355057 4.103147 18 6 0 0.275929 9.786751 4.206024 19 6 0 1.551919 10.216171 4.186375 20 6 0 2.586358 9.399773 4.374141 21 6 0 3.027483 7.622828 6.287175 22 6 0 2.277762 6.933948 7.357450 23 6 0 1.070696 5.488963 8.885071 24 6 0 1.324048 6.746131 9.352992 25 6 0 0.940341 7.292940 10.667593 26 6 0 0.255321 6.518271 11.610243 27 6 0 -0.098461 7.045804 12.839126 28 6 0 0.231080 8.369215 13.147877 29 6 0 0.915471 9.152981 12.215255 30 6 0 1.264239 8.615024 10.988348 31 6 0 -0.133012 8.920117 14.420710 32 1 0 4.453378 5.489551 0.491666 33 1 0 5.923057 8.890422 2.394969 34 1 0 0.834127 6.469435 4.670654 35 1 0 -0.580763 10.405300 4.467098 36 1 0 3.631560 8.428662 6.690248 37 1 0 0.555343 4.676028 9.373831 38 1 0 -0.007015 5.490381 11.388565 39 1 0 -0.628932 6.437796 13.562618 40 1 0 1.170644 10.178757 12.454943 41 1 0 1.794204 9.215683 10.260158 42 1 0 5.267060 8.269167 4.807789 43 1 0 5.591559 6.537608 5.030684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231567 0.000000 3 F 5.960359 5.284617 0.000000 4 O 2.845207 4.932307 4.201360 0.000000 5 H 3.743082 5.144241 4.308821 0.981443 0.000000 6 N 7.595004 7.067180 4.053255 4.794786 4.071879 7 N 5.583534 6.085038 4.038428 2.738835 1.908599 8 N 5.634109 6.220099 2.973664 2.937339 2.483215 9 N 2.563002 5.666274 5.350783 4.202700 5.167497 10 N 9.353705 11.794693 12.286850 11.747787 12.725955 11 C 6.834692 6.604556 4.507137 4.000562 3.130012 12 C 6.900939 6.808781 3.006546 4.229860 3.724813 13 C 4.674238 6.144632 2.759645 2.414697 2.475886 14 C 3.357897 4.912767 2.962234 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961187 16 C 3.610639 2.337243 3.599310 2.811521 3.198949 17 C 4.724774 1.343901 3.985051 4.132021 4.411712 18 C 5.649974 2.403536 3.559962 5.048458 5.356453 19 C 5.836472 3.577123 2.341170 4.852805 5.129208 20 C 5.127275 4.059246 1.353998 3.791949 4.069811 21 C 2.869963 4.870408 3.254755 2.401532 3.216551 22 C 1.744046 5.042413 4.680724 2.908287 3.875454 23 C 1.715336 6.066333 7.074344 4.513442 5.440214 24 C 2.543732 6.207694 6.672920 4.945026 5.919848 25 C 3.989908 7.229164 7.722874 6.399288 7.376656 26 C 4.707320 8.081547 9.056302 7.371522 8.335276 27 C 6.081132 9.169135 10.097957 8.701888 9.672214 28 C 6.768956 9.491057 9.988759 9.169085 10.147504 29 C 6.299566 8.783784 8.803216 8.416189 9.385195 30 C 4.983998 7.642644 7.592657 7.032632 8.001063 31 C 8.198772 10.749529 11.244595 10.595276 11.573605 32 H 7.348952 6.905359 5.481839 4.582765 3.631181 33 H 7.407193 7.256808 2.725769 4.921044 4.569542 34 H 3.018609 2.587638 4.476115 2.442738 2.842222 35 H 6.285869 2.669511 4.491255 6.025091 6.380961 36 H 3.735089 5.614763 3.055812 3.328113 4.062448 37 H 2.445280 6.678297 8.109892 5.281856 6.153192 38 H 4.433346 8.068353 9.393104 7.233352 8.164772 39 H 6.777823 9.914764 11.110793 9.496977 10.454724 40 H 7.123268 9.274580 8.944593 9.028396 9.979600 41 H 4.916996 7.244169 6.670703 6.577840 7.518989 42 H 5.272417 6.494234 2.225722 3.351859 3.511359 43 H 4.670720 6.973355 3.800990 2.603776 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631718 6.149768 0.000000 10 N 15.705005 14.236688 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436153 12 C 1.320615 2.198035 1.340119 7.204237 14.605617 13 C 3.609086 2.433097 1.453518 4.888175 12.315455 14 C 4.484007 2.892871 2.443153 3.775323 11.368030 15 C 4.972783 3.805764 3.318904 3.609999 10.981119 16 C 5.597737 4.305519 4.239016 4.034934 11.145320 17 C 6.194037 5.264369 5.171959 4.840988 11.401318 18 C 6.469051 5.932633 5.542193 5.118255 11.272096 19 C 5.715797 5.420853 4.766323 5.066562 11.466075 20 C 4.815664 4.329887 3.560367 4.530879 11.476770 21 C 5.798746 4.358204 3.772314 2.408735 9.944349 22 C 7.093829 5.403575 5.045648 1.298928 8.870311 23 C 9.187226 7.245565 7.168487 2.302758 7.767648 24 C 9.313154 7.569954 7.251333 1.377527 6.860949 25 C 10.645091 8.982919 8.578010 2.458231 5.386504 26 C 11.820492 10.043439 9.749967 3.742852 4.826564 27 C 13.055956 11.343381 10.981325 4.878061 3.505847 28 C 13.238238 11.693912 11.181093 5.072015 2.591290 29 C 12.208335 10.805623 10.183198 4.219053 3.506930 30 C 10.880797 9.433906 8.845028 2.834874 4.828224 31 C 14.597871 13.098616 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594063 16.202758 33 H 2.148282 3.227062 2.129413 7.348752 14.523536 34 H 5.899909 4.285013 4.496692 4.121351 11.230634 35 H 7.507771 7.015445 6.624482 5.558408 11.031471 36 H 6.055547 4.902422 4.049970 2.562279 9.697843 37 H 10.039428 8.014987 8.054925 3.345665 7.735856 38 H 11.859084 9.958323 9.807025 4.102718 5.627155 39 H 13.963719 12.180895 11.888028 5.843205 3.487289 40 H 12.528794 11.279685 10.551758 4.847800 3.489255 41 H 10.106171 8.806835 8.110789 2.455359 5.645454 42 H 3.933639 3.308713 2.067981 4.952649 12.117694 43 H 4.151311 2.776761 2.082977 5.066568 12.358655 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072800 3.612198 1.516171 0.000000 15 C 4.731655 4.148063 2.692723 1.563602 0.000000 16 C 5.132435 5.062412 3.899586 2.590132 1.480741 17 C 5.867303 5.754837 4.988122 3.820769 2.452039 18 C 6.439242 5.894798 5.303421 4.366664 2.817584 19 C 5.903422 4.977919 4.498849 3.876073 2.431467 20 C 4.958840 3.928391 3.173278 2.670065 1.470810 21 C 5.506200 4.804836 2.594686 1.469092 1.578584 22 C 6.625656 6.179688 3.870166 2.618190 2.687878 23 C 8.501735 8.398493 6.064310 4.790498 4.901877 24 C 8.810603 8.385144 6.021590 4.834085 4.744961 25 C 10.213666 9.657650 7.296267 6.185330 5.978912 26 C 11.294005 10.883960 8.493402 7.339848 7.189663 27 C 12.587100 12.074274 9.690152 8.585294 8.363777 28 C 12.906620 12.178423 9.852167 8.844090 8.515872 29 C 11.981615 11.103537 8.848230 7.919878 7.528616 30 C 10.617395 9.800577 7.522733 6.552120 6.202361 31 C 14.303602 13.513958 11.208095 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894639 5.513927 33 H 3.149958 1.079869 2.880973 4.053458 4.430299 34 H 5.197541 5.479521 4.174302 2.767263 2.220008 35 H 7.500989 6.944290 6.341647 5.369186 3.808622 36 H 5.981098 4.911004 2.752457 2.177437 2.208695 37 H 9.265878 9.315647 7.002899 5.730056 5.880673 38 H 11.218139 11.004261 8.612786 7.405088 7.358881 39 H 13.434721 13.015315 10.614154 9.482872 9.297323 40 H 12.413081 11.377950 9.217081 8.392193 7.929549 41 H 9.946228 8.985028 6.792068 5.917249 5.504176 42 H 4.147776 2.668033 1.085340 2.173876 2.900697 43 H 3.891907 3.181907 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647986 22 C 3.121593 4.174629 4.698649 4.621206 3.882739 23 C 4.785884 5.661896 6.402821 6.682501 6.159559 24 C 4.870214 5.629387 6.069201 6.227923 5.781367 25 C 6.118867 6.704869 6.957903 7.136210 6.837811 26 C 7.170674 7.730459 8.093568 8.394608 8.130065 27 C 8.376592 8.835404 9.065507 9.361895 9.187241 28 C 8.673029 9.045954 9.053626 9.244694 9.142638 29 C 7.833408 8.193667 8.059681 8.123937 8.020963 30 C 6.530039 6.990649 6.953389 6.993802 6.790550 31 C 10.033612 10.335279 10.259536 10.452767 10.419145 32 H 5.683702 6.352570 7.050777 6.664103 5.818007 33 H 5.512101 6.108364 5.997781 4.906485 3.912815 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390448 3.713418 2.720268 37 H 5.619683 6.445043 7.273499 7.654805 7.171868 38 H 7.207279 7.828906 8.374231 8.754136 8.438666 39 H 9.226011 9.678025 9.978984 10.341477 10.175437 40 H 8.335892 8.617516 8.306554 8.277438 8.240778 41 H 5.999260 6.448107 6.267680 6.160399 5.941936 42 H 4.300918 5.232550 5.251340 4.240195 2.941510 43 H 4.683034 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338136 7.345650 9.049408 9.481286 10.915270 33 H 5.014022 6.460819 8.788445 8.611791 9.788550 34 H 2.958761 3.085243 4.333428 4.716023 6.054149 35 H 4.906554 5.345614 6.812942 6.394513 7.102583 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142902 42 H 2.760805 4.149636 6.477903 6.206919 7.349205 43 H 3.054662 4.068436 6.032757 6.077621 7.347047 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251450 13.649173 12.782020 11.406994 33 H 11.075721 12.195972 12.177655 11.026463 9.778885 34 H 6.963856 8.241715 8.708394 8.008061 6.685940 35 H 8.175118 9.033808 8.953249 7.990054 7.009695 36 H 6.265375 7.323528 7.298477 6.198990 4.910458 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628820 9.735903 9.743109 8.636435 7.371668 43 H 8.471505 9.675038 9.898401 8.962368 7.650824 31 32 33 34 35 31 C 0.000000 32 H 15.060611 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099742 5.614543 6.077592 0.000000 35 H 10.073760 8.081535 6.992013 4.187408 0.000000 36 H 8.612408 6.909137 4.890154 3.967740 5.156855 37 H 6.630016 9.733928 9.761044 5.041220 7.628324 38 H 4.579614 11.774443 11.296495 6.840789 8.508368 39 H 2.672859 14.056274 13.178024 9.011580 9.923301 40 H 2.673562 13.262163 11.200371 8.629453 8.180734 41 H 4.594748 10.787896 8.889006 6.301284 6.373006 42 H 11.045033 5.197813 2.576430 4.786307 6.235075 43 H 11.252540 4.795473 3.548608 4.771522 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507737 6.336550 4.950243 4.296534 0.000000 41 H 4.091398 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480619 8.879421 10.712780 8.882911 43 H 3.189331 6.905931 8.536004 10.559279 9.376677 41 42 43 41 H 0.000000 42 H 6.533372 0.000000 43 H 6.995669 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194846 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967296218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000024 0.000018 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2843 2054. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2166 362. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001088 0.000000108 -0.000000431 2 9 0.000000640 0.000002003 -0.000000390 3 9 0.000001541 -0.000000202 0.000000499 4 8 -0.000000522 -0.000000042 -0.000000204 5 1 -0.000000532 -0.000000035 -0.000000170 6 7 0.000000762 -0.000000362 0.000000533 7 7 -0.000000112 -0.000000426 0.000000039 8 7 0.000000366 -0.000000578 0.000000353 9 7 -0.000000240 -0.000000196 -0.000000094 10 7 -0.000000463 -0.000000160 0.000000079 11 6 0.000000205 -0.000000229 0.000000181 12 6 0.000000785 -0.000000696 0.000000304 13 6 0.000000210 -0.000000839 0.000000317 14 6 -0.000000135 -0.000000475 0.000000139 15 6 0.000000576 0.000000254 0.000000133 16 6 0.000000243 0.000000916 -0.000000191 17 6 0.000000709 0.000001242 -0.000000186 18 6 0.000001420 0.000001359 0.000000130 19 6 0.000001482 0.000000749 0.000000320 20 6 0.000000919 0.000000112 0.000000420 21 6 0.000000112 -0.000000234 0.000000077 22 6 -0.000000327 -0.000000088 -0.000000032 23 6 -0.000001189 0.000000158 -0.000000537 24 6 -0.000000715 -0.000000021 -0.000000219 25 6 -0.000000662 -0.000000075 -0.000000222 26 6 -0.000001128 0.000000080 -0.000000458 27 6 -0.000001090 0.000000033 -0.000000375 28 6 -0.000000537 -0.000000136 -0.000000128 29 6 -0.000000043 -0.000000282 0.000000067 30 6 -0.000000125 -0.000000259 0.000000052 31 6 -0.000000421 -0.000000300 -0.000000290 32 1 -0.000000016 0.000000017 0.000000002 33 1 0.000001202 -0.000000951 0.000000772 34 1 -0.000000167 0.000000960 -0.000000367 35 1 0.000001588 0.000001573 0.000000055 36 1 0.000000395 -0.000000623 0.000000370 37 1 -0.000001639 0.000000325 -0.000000684 38 1 -0.000001562 0.000000245 -0.000000645 39 1 -0.000001446 0.000000168 -0.000000585 40 1 0.000000364 -0.000000469 0.000000283 41 1 0.000000250 -0.000000387 0.000000210 42 1 0.000000585 -0.000001018 0.000000551 43 1 -0.000000194 -0.000001216 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000030 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 6.82D-12 DEPred=-3.28D-11 R=-2.08D-01 Trust test=-2.08D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-9.93509051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92542 0.07458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 -0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 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0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.264927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709339 5.285934 7.306053 2 9 0 -1.132020 7.888759 3.767519 3 9 0 3.824115 9.716028 3.925535 4 8 0 3.137202 5.681919 4.877141 5 1 0 3.382474 5.430045 3.960826 6 7 0 5.340645 7.387223 0.974997 7 7 0 4.515213 5.989804 2.530331 8 7 0 5.004575 7.109610 3.115727 9 7 0 2.011231 7.549457 8.469799 10 7 0 -0.426742 9.364338 15.448263 11 6 0 4.736986 6.207076 1.248175 12 6 0 5.486757 7.928401 2.170741 13 6 0 4.929780 7.268105 4.558641 14 6 0 3.523755 6.994316 5.055541 15 6 0 2.376768 8.047390 4.913040 16 6 0 1.038656 7.524820 4.553913 17 6 0 0.082881 8.355058 4.103154 18 6 0 0.275926 9.786752 4.206033 19 6 0 1.551916 10.216172 4.186380 20 6 0 2.586356 9.399774 4.374141 21 6 0 3.027483 7.622828 6.287174 22 6 0 2.277763 6.933948 7.357449 23 6 0 1.070696 5.488963 8.885069 24 6 0 1.324048 6.746130 9.352990 25 6 0 0.940341 7.292940 10.667591 26 6 0 0.255314 6.518273 11.610238 27 6 0 -0.098468 7.045807 12.839122 28 6 0 0.231081 8.369216 13.147875 29 6 0 0.915478 9.152979 12.215257 30 6 0 1.264246 8.615021 10.988349 31 6 0 -0.133011 8.920118 14.420708 32 1 0 4.453396 5.489539 0.491670 33 1 0 5.923040 8.890429 2.394963 34 1 0 0.834127 6.469435 4.670655 35 1 0 -0.580766 10.405300 4.467110 36 1 0 3.631561 8.428661 6.690248 37 1 0 0.555342 4.676028 9.373830 38 1 0 -0.007028 5.490386 11.388558 39 1 0 -0.628944 6.437802 13.562612 40 1 0 1.170657 10.178752 12.454946 41 1 0 1.794217 9.215678 10.260162 42 1 0 5.267056 8.269171 4.807787 43 1 0 5.591560 6.537614 5.030684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960362 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144249 4.308822 0.981443 0.000000 6 N 7.595003 7.067186 4.053254 4.794783 4.071874 7 N 5.583537 6.085056 4.038434 2.738836 1.908598 8 N 5.634110 6.220105 2.973666 2.937338 2.483212 9 N 2.563002 5.666268 5.350786 4.202702 5.167499 10 N 9.353705 11.794683 12.286852 11.747789 12.725957 11 C 6.834693 6.604573 4.507142 4.000561 3.130009 12 C 6.900938 6.808780 3.006541 4.229856 3.724808 13 C 4.674239 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961191 16 C 3.610637 2.337243 3.599310 2.811522 3.198956 17 C 4.724770 1.343901 3.985050 4.132022 4.411720 18 C 5.649970 2.403536 3.559962 5.048459 5.356460 19 C 5.836470 3.577123 2.341170 4.852806 5.129213 20 C 5.127275 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042409 4.680727 2.908288 3.875456 23 C 1.715336 6.066326 7.074347 4.513444 5.440217 24 C 2.543733 6.207686 6.672923 4.945028 5.919851 25 C 3.989908 7.229155 7.722877 6.399290 7.376658 26 C 4.707320 8.081533 9.056304 7.371524 8.335279 27 C 6.081132 9.169121 10.097959 8.701891 9.672217 28 C 6.768956 9.491047 9.988762 9.169087 10.147506 29 C 6.299566 8.783779 8.803220 8.416190 9.385197 30 C 4.983998 7.642640 7.592660 7.032633 8.001065 31 C 8.198772 10.749519 11.244598 10.595278 11.573607 32 H 7.348953 6.905383 5.481846 4.582764 3.631179 33 H 7.407190 7.256799 2.725756 4.921040 4.569537 34 H 3.018608 2.587638 4.476114 2.442739 2.842228 35 H 6.285864 2.669511 4.491255 6.025092 6.380968 36 H 3.735088 5.614761 3.055818 3.328113 4.062448 37 H 2.445280 6.678290 8.109894 5.281859 6.153196 38 H 4.433347 8.068336 9.393105 7.233355 8.164776 39 H 6.777824 9.914747 11.110794 9.496980 10.454728 40 H 7.123268 9.274578 8.944597 9.028397 9.979601 41 H 4.916996 7.244169 6.670707 6.577840 7.518990 42 H 5.272418 6.494232 2.225722 3.351859 3.511358 43 H 4.670722 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631721 6.149769 0.000000 10 N 15.705004 14.236691 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605615 13 C 3.609086 2.433097 1.453518 4.888174 12.315453 14 C 4.484006 2.892874 2.443153 3.775323 11.368029 15 C 4.972783 3.805773 3.318905 3.609998 10.981117 16 C 5.597739 4.305532 4.239020 4.034931 11.145316 17 C 6.194042 5.264387 5.171965 4.840983 11.401310 18 C 6.469058 5.932651 5.542199 5.118249 11.272086 19 C 5.715803 5.420868 4.766328 5.066558 11.466068 20 C 4.815667 4.329898 3.560371 4.530878 11.476768 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168487 2.302758 7.767648 24 C 9.313153 7.569957 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820492 10.043442 9.749968 3.742852 4.826564 27 C 13.055955 11.343384 10.981326 4.878061 3.505847 28 C 13.238237 11.693914 11.181093 5.072015 2.591290 29 C 12.208334 10.805626 10.183197 4.219053 3.506930 30 C 10.880797 9.433908 8.845027 2.834874 4.828224 31 C 14.597871 13.098618 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348747 14.523531 34 H 5.899909 4.285024 4.496694 4.121349 11.230632 35 H 7.507779 7.015462 6.624487 5.558399 11.031458 36 H 6.055547 4.902425 4.049970 2.562279 9.697842 37 H 10.039427 8.014990 8.054926 3.345665 7.735856 38 H 11.859083 9.958327 9.807027 4.102719 5.627154 39 H 13.963719 12.180898 11.888030 5.843205 3.487289 40 H 12.528794 11.279686 10.551757 4.847799 3.489255 41 H 10.106170 8.806836 8.110787 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117692 43 H 4.151312 2.776758 2.082976 5.066566 12.358652 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612197 1.516172 0.000000 15 C 4.731661 4.148059 2.692723 1.563602 0.000000 16 C 5.132445 5.062409 3.899586 2.590132 1.480741 17 C 5.867318 5.754836 4.988123 3.820769 2.452039 18 C 6.439259 5.894798 5.303421 4.366664 2.817584 19 C 5.903437 4.977919 4.498850 3.876073 2.431467 20 C 4.958850 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790498 4.901876 24 C 8.810605 8.385143 6.021590 4.834085 4.744961 25 C 10.213668 9.657649 7.296267 6.185330 5.978911 26 C 11.294006 10.883959 8.493404 7.339849 7.189661 27 C 12.587102 12.074273 9.690153 8.585294 8.363775 28 C 12.906622 12.178421 9.852166 8.844090 8.515871 29 C 11.981617 11.103534 8.848228 7.919877 7.528616 30 C 10.617397 9.800575 7.522730 6.552120 6.202361 31 C 14.303604 13.513956 11.208094 10.236552 9.872000 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053454 4.430290 34 H 5.197548 5.479518 4.174302 2.767262 2.220008 35 H 7.501007 6.944290 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265879 9.315646 7.002900 5.730057 5.880673 38 H 11.218141 11.004261 8.612789 7.405089 7.358878 39 H 13.434723 13.015314 10.614156 9.482872 9.297320 40 H 12.413083 11.377947 9.217077 8.392193 7.929550 41 H 9.946229 8.985025 6.792064 5.917248 5.504177 42 H 4.147776 2.668034 1.085340 2.173876 2.900694 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072442 3.649119 2.647986 22 C 3.121591 4.174625 4.698645 4.621204 3.882738 23 C 4.785881 5.661890 6.402815 6.682496 6.159557 24 C 4.870210 5.629381 6.069194 6.227918 5.781366 25 C 6.118864 6.704862 6.957894 7.136204 6.837809 26 C 7.170669 7.730448 8.093555 8.394599 8.130062 27 C 8.376586 8.835393 9.065494 9.361886 9.187238 28 C 8.673025 9.045947 9.053616 9.244687 9.142636 29 C 7.833406 8.193663 8.059675 8.123933 8.020962 30 C 6.530038 6.990645 6.953384 6.993798 6.790550 31 C 10.033609 10.335271 10.259526 10.452761 10.419143 32 H 5.683717 6.352591 7.050800 6.664122 5.818020 33 H 5.512092 6.108355 5.997771 4.906475 3.912804 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392221 4.390446 3.713417 2.720269 37 H 5.619680 6.445037 7.273493 7.654801 7.171867 38 H 7.207271 7.828892 8.374216 8.754126 8.438661 39 H 9.226004 9.678012 9.978969 10.341467 10.175433 40 H 8.335893 8.617515 8.306551 8.277436 8.240779 41 H 5.999262 6.448107 6.267680 6.160399 5.941937 42 H 4.300916 5.232548 5.251336 4.240191 2.941507 43 H 4.683036 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014017 6.460815 8.788441 8.611788 9.788546 34 H 2.958760 3.085242 4.333426 4.716021 6.054147 35 H 4.906551 5.345608 6.812934 6.394503 7.102572 36 H 1.084779 2.124169 4.474047 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760803 4.149636 6.477904 6.206919 7.349204 43 H 3.054660 4.068436 6.032758 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782024 11.406997 33 H 11.075718 12.195968 12.177651 11.026458 9.778880 34 H 6.963852 8.241711 8.708393 8.008061 6.685941 35 H 8.175102 9.033792 8.953236 7.990046 7.009688 36 H 6.265376 7.323527 7.298476 6.198989 4.910457 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735903 9.743107 8.636432 7.371666 43 H 8.471507 9.675039 9.898399 8.962363 7.650819 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099740 5.614554 6.077584 0.000000 35 H 10.073747 8.081560 6.992003 4.187408 0.000000 36 H 8.612407 6.909140 4.890151 3.967740 5.156853 37 H 6.630015 9.733929 9.761042 5.041218 7.628315 38 H 4.579614 11.774445 11.296493 6.840782 8.508349 39 H 2.672858 14.056276 13.178022 9.011575 9.923282 40 H 2.673562 13.262167 11.200365 8.629455 8.180730 41 H 4.594748 10.787899 8.889000 6.301287 6.373005 42 H 11.045031 5.197813 2.576430 4.786305 6.235072 43 H 11.252537 4.795470 3.548612 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507735 6.336550 4.950243 4.296534 0.000000 41 H 4.091395 4.788404 4.289005 4.949190 2.476574 42 H 2.498788 7.480620 8.879424 10.712782 8.882907 43 H 3.189327 6.905933 8.536008 10.559281 9.376670 41 42 43 41 H 0.000000 42 H 6.533367 0.000000 43 H 6.995661 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966557616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000000 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 736 590. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001057 0.000000159 -0.000000443 2 9 0.000000490 0.000001911 -0.000000449 3 9 0.000001136 -0.000000309 0.000000674 4 8 -0.000000602 -0.000000155 -0.000000136 5 1 -0.000000542 -0.000000086 -0.000000183 6 7 0.000000756 -0.000000512 0.000000256 7 7 -0.000000068 -0.000000162 0.000000118 8 7 0.000000275 -0.000000707 0.000000257 9 7 -0.000000244 -0.000000178 0.000000070 10 7 -0.000000359 -0.000000332 -0.000000286 11 6 0.000000135 -0.000000267 0.000000111 12 6 0.000000850 -0.000000735 0.000000840 13 6 0.000000171 -0.000000835 0.000000340 14 6 0.000000180 -0.000000124 0.000000041 15 6 0.000000370 0.000000210 0.000000079 16 6 0.000000393 0.000000830 -0.000000136 17 6 0.000000751 0.000001512 -0.000000147 18 6 0.000001232 0.000001133 0.000000036 19 6 0.000001667 0.000000707 0.000000342 20 6 0.000001435 0.000000324 0.000000287 21 6 0.000000081 -0.000000331 0.000000160 22 6 -0.000000379 -0.000000150 -0.000000146 23 6 -0.000001226 0.000000185 -0.000000427 24 6 -0.000000710 -0.000000035 -0.000000304 25 6 -0.000000658 -0.000000064 -0.000000218 26 6 -0.000001125 0.000000086 -0.000000434 27 6 -0.000001062 -0.000000024 -0.000000465 28 6 -0.000000517 -0.000000189 -0.000000207 29 6 -0.000000044 -0.000000295 0.000000029 30 6 -0.000000123 -0.000000272 0.000000012 31 6 -0.000000563 -0.000000033 0.000000227 32 1 -0.000000038 0.000000038 -0.000000053 33 1 0.000001224 -0.000000917 0.000000695 34 1 -0.000000192 0.000000938 -0.000000364 35 1 0.000001577 0.000001652 0.000000082 36 1 0.000000410 -0.000000603 0.000000307 37 1 -0.000001618 0.000000302 -0.000000717 38 1 -0.000001539 0.000000227 -0.000000634 39 1 -0.000001438 0.000000143 -0.000000555 40 1 0.000000350 -0.000000430 0.000000279 41 1 0.000000229 -0.000000365 0.000000216 42 1 0.000000604 -0.000001054 0.000000543 43 1 -0.000000211 -0.000001194 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000649 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 0.000000048 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -2.05D-11 DEPred=-2.26D-12 R= 9.04D+00 Trust test= 9.04D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.63340244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50508274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 -0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10307 A31 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 -0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 0.00000 0.00000 -0.00000 -0.00000 2.13980 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 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2.10110 A63 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 0.00000 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-0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31572 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 -0.00000 0.00000 0.00001 0.00001 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 0.00000 0.00000 -0.00000 -0.00000 -0.10409 D76 3.01146 -0.00000 0.00000 -0.00000 -0.00000 3.01146 D77 1.23211 0.00000 0.00000 -0.00000 -0.00000 1.23211 D78 -1.93552 -0.00000 0.00000 -0.00000 -0.00000 -1.93553 D79 -2.69910 0.00000 0.00000 -0.00000 -0.00000 -2.69910 D80 0.41645 0.00000 0.00000 -0.00000 -0.00000 0.41645 D81 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D83 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12847 0.00000 0.00000 0.00005 0.00005 -3.12842 D86 0.01316 0.00000 0.00000 0.00005 0.00005 0.01321 D87 0.01329 0.00000 0.00000 0.00005 0.00005 0.01334 D88 -3.12827 0.00000 0.00000 0.00005 0.00005 -3.12822 D89 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00155 0.00000 0.00000 0.00001 0.00001 0.00155 D91 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.471762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709328 5.285936 7.306051 2 9 0 -1.132010 7.888779 3.767500 3 9 0 3.824136 9.716025 3.925555 4 8 0 3.137192 5.681918 4.877143 5 1 0 3.382456 5.430044 3.960827 6 7 0 5.340645 7.387223 0.975000 7 7 0 4.515190 5.989809 2.530326 8 7 0 5.004571 7.109602 3.115729 9 7 0 2.011231 7.549455 8.469802 10 7 0 -0.426749 9.364337 15.448263 11 6 0 4.736965 6.207085 1.248171 12 6 0 5.486767 7.928390 2.170748 13 6 0 4.929781 7.268090 4.558644 14 6 0 3.523754 6.994313 5.055544 15 6 0 2.376772 8.047392 4.913042 16 6 0 1.038659 7.524830 4.553909 17 6 0 0.082892 8.355073 4.103142 18 6 0 0.275944 9.786765 4.206019 19 6 0 1.551936 10.216179 4.186376 20 6 0 2.586370 9.399776 4.374146 21 6 0 3.027483 7.622825 6.287177 22 6 0 2.277759 6.933947 7.357450 23 6 0 1.070687 5.488964 8.885069 24 6 0 1.324046 6.746129 9.352992 25 6 0 0.940341 7.292938 10.667594 26 6 0 0.255362 6.518254 11.610262 27 6 0 -0.098422 7.045788 12.839145 28 6 0 0.231077 8.369214 13.147877 29 6 0 0.915429 9.152993 12.215238 30 6 0 1.264198 8.615036 10.988331 31 6 0 -0.133017 8.920117 14.420709 32 1 0 4.453361 5.489558 0.491662 33 1 0 5.923068 8.890410 2.394975 34 1 0 0.834123 6.469446 4.670651 35 1 0 -0.580745 10.405319 4.467089 36 1 0 3.631564 8.428656 6.690250 37 1 0 0.555327 4.676032 9.373825 38 1 0 -0.006938 5.490352 11.388599 39 1 0 -0.628861 6.437769 13.562650 40 1 0 1.170570 10.178781 12.454912 41 1 0 1.794134 9.215706 10.260129 42 1 0 5.267067 8.269152 4.807794 43 1 0 5.591554 6.537590 5.030683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231571 0.000000 3 F 5.960357 5.284619 0.000000 4 O 2.845205 4.932305 4.201361 0.000000 5 H 3.743080 5.144236 4.308823 0.981443 0.000000 6 N 7.595003 7.067169 4.053257 4.794787 4.071880 7 N 5.583533 6.085027 4.038428 2.738836 1.908600 8 N 5.634109 6.220093 2.973666 2.937340 2.483216 9 N 2.563002 5.666282 5.350778 4.202699 5.167496 10 N 9.353705 11.794697 12.286843 11.747786 12.725954 11 C 6.834691 6.604542 4.507139 4.000563 3.130013 12 C 6.900938 6.808774 3.006548 4.229860 3.724814 13 C 4.674237 6.144630 2.759644 2.414696 2.475886 14 C 3.357897 4.912766 2.962233 1.379723 1.914499 15 C 3.714513 3.694452 2.419572 2.484954 2.961187 16 C 3.610641 2.337243 3.599311 2.811520 3.198947 17 C 4.724777 1.343902 3.985052 4.132020 4.411709 18 C 5.649977 2.403536 3.559962 5.048457 5.356450 19 C 5.836475 3.577124 2.341169 4.852805 5.129207 20 C 5.127275 4.059247 1.353998 3.791949 4.069810 21 C 2.869963 4.870409 3.254750 2.401531 3.216551 22 C 1.744046 5.042417 4.680720 2.908286 3.875452 23 C 1.715336 6.066341 7.074341 4.513440 5.440212 24 C 2.543732 6.207703 6.672916 4.945025 5.919846 25 C 3.989908 7.229174 7.722870 6.399286 7.376654 26 C 4.707319 8.081587 9.056302 7.371519 8.335273 27 C 6.081132 9.169170 10.097955 8.701885 9.672211 28 C 6.768956 9.491064 9.988753 9.169084 10.147502 29 C 6.299566 8.783765 8.803206 8.416189 9.385195 30 C 4.983998 7.642622 7.592646 7.032632 8.001063 31 C 8.198772 10.749535 11.244589 10.595275 11.573604 32 H 7.348951 6.905342 5.481840 4.582767 3.631182 33 H 7.407192 7.256805 2.725771 4.921045 4.569544 34 H 3.018611 2.587638 4.476117 2.442738 2.842219 35 H 6.285874 2.669511 4.491255 6.025091 6.380958 36 H 3.735089 5.614764 3.055805 3.328113 4.062448 37 H 2.445280 6.678303 8.109889 5.281855 6.153190 38 H 4.433346 8.068419 9.393108 7.233348 8.164768 39 H 6.777823 9.914815 11.110794 9.496974 10.454721 40 H 7.123268 9.274540 8.944578 9.028397 9.979600 41 H 4.916997 7.244120 6.670686 6.577842 7.518990 42 H 5.272416 6.494235 2.225721 3.351859 3.511360 43 H 4.670719 6.973353 3.800989 2.603774 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202644 6.631717 6.149768 0.000000 10 N 15.705004 14.236688 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834764 15.436152 12 C 1.320616 2.198035 1.340118 7.204236 14.605617 13 C 3.609086 2.433097 1.453518 4.888175 12.315457 14 C 4.484006 2.892870 2.443152 3.775323 11.368030 15 C 4.972780 3.805761 3.318903 3.610000 10.981118 16 C 5.597732 4.305513 4.239013 4.034937 11.145320 17 C 6.194027 5.264360 5.171954 4.840995 11.401321 18 C 6.469040 5.932624 5.542188 5.118263 11.272102 19 C 5.715789 5.420846 4.766319 5.066568 11.466078 20 C 4.815661 4.329883 3.560366 4.530880 11.476769 21 C 5.798745 4.358203 3.772314 2.408735 9.944350 22 C 7.093828 5.403574 5.045647 1.298928 8.870311 23 C 9.187225 7.245564 7.168486 2.302758 7.767648 24 C 9.313153 7.569953 7.251333 1.377527 6.860949 25 C 10.645090 8.982918 8.578009 2.458231 5.386504 26 C 11.820490 10.043436 9.749962 3.742852 4.826564 27 C 13.055954 11.343379 10.981321 4.878060 3.505847 28 C 13.238237 11.693912 11.181094 5.072016 2.591290 29 C 12.208335 10.805625 10.183202 4.219054 3.506930 30 C 10.880797 9.433907 8.845032 2.834874 4.828224 31 C 14.597870 13.098616 12.548918 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594061 16.202757 33 H 2.148282 3.227062 2.129413 7.348751 14.523537 34 H 5.899906 4.285008 4.496690 4.121353 11.230633 35 H 7.507760 7.015436 6.624477 5.558418 11.031479 36 H 6.055545 4.902422 4.049970 2.562279 9.697845 37 H 10.039427 8.014986 8.054924 3.345665 7.735856 38 H 11.859081 9.958318 9.807017 4.102718 5.627155 39 H 13.963717 12.180891 11.888023 5.843205 3.487289 40 H 12.528794 11.279688 10.551765 4.847800 3.489255 41 H 10.106172 8.806838 8.110797 2.455361 5.645454 42 H 3.933639 3.308713 2.067981 4.952649 12.117696 43 H 4.151312 2.776762 2.082977 5.066569 12.358659 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072799 3.612198 1.516171 0.000000 15 C 4.731651 4.148061 2.692724 1.563602 0.000000 16 C 5.132428 5.062409 3.899585 2.590132 1.480741 17 C 5.867291 5.754831 4.988121 3.820769 2.452039 18 C 6.439230 5.894792 5.303420 4.366664 2.817584 19 C 5.903413 4.977914 4.498850 3.876073 2.431468 20 C 4.958835 3.928389 3.173279 2.670065 1.470810 21 C 5.506199 4.804835 2.594687 1.469092 1.578584 22 C 6.625655 6.179687 3.870166 2.618190 2.687879 23 C 8.501734 8.398492 6.064309 4.790498 4.901878 24 C 8.810602 8.385143 6.021589 4.834084 4.744963 25 C 10.213665 9.657649 7.296267 6.185330 5.978913 26 C 11.294003 10.883956 8.493395 7.339846 7.189672 27 C 12.587098 12.074271 9.690146 8.585292 8.363784 28 C 12.906619 12.178422 9.852168 8.844090 8.515872 29 C 11.981614 11.103539 8.848238 7.919879 7.528608 30 C 10.617394 9.800579 7.522741 6.552122 6.202352 31 C 14.303601 13.513958 11.208097 10.236553 9.872002 32 H 1.080547 3.136106 4.464359 4.894638 5.513923 33 H 3.149958 1.079869 2.880973 4.053458 4.430300 34 H 5.197535 5.479520 4.174301 2.767263 2.220008 35 H 7.500976 6.944284 6.341647 5.369186 3.808622 36 H 5.981096 4.911003 2.752458 2.177436 2.208695 37 H 9.265877 9.315646 7.002898 5.730056 5.880673 38 H 11.218137 11.004255 8.612772 7.405084 7.358897 39 H 13.434720 13.015310 10.614144 9.482869 9.297335 40 H 12.413080 11.377954 9.217094 8.392196 7.929535 41 H 9.946227 8.985033 6.792085 5.917253 5.504158 42 H 4.147776 2.668033 1.085340 2.173876 2.900700 43 H 3.891908 3.181907 1.092883 2.117784 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764397 2.372496 1.346454 0.000000 20 C 2.437857 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738558 4.072447 3.649122 2.647985 22 C 3.121595 4.174633 4.698654 4.621210 3.882739 23 C 4.785888 5.661903 6.402829 6.682505 6.159559 24 C 4.870218 5.629395 6.069210 6.227929 5.781368 25 C 6.118871 6.704877 6.957912 7.136216 6.837812 26 C 7.170695 7.730491 8.093602 8.394631 8.130076 27 C 8.376608 8.835431 9.065537 9.361916 9.187251 28 C 8.673031 9.045960 9.053634 9.244699 9.142638 29 C 7.833394 8.193650 8.059665 8.123924 8.020953 30 C 6.530024 6.990629 6.953370 6.993787 6.790538 31 C 10.033613 10.335284 10.259543 10.452771 10.419145 32 H 5.683694 6.352556 7.050763 6.664092 5.818001 33 H 5.512100 6.108361 5.997778 4.906483 3.912815 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392222 4.390449 3.713418 2.720265 37 H 5.619685 6.445048 7.273505 7.654809 7.171868 38 H 7.207314 7.828958 8.374285 8.754174 8.438685 39 H 9.226037 9.678065 9.979028 10.341508 10.175452 40 H 8.335868 8.617483 8.306519 8.277411 8.240760 41 H 5.999229 6.448064 6.267635 6.160364 5.941912 42 H 4.300919 5.232551 5.251342 4.240197 2.941513 43 H 4.683034 5.874430 6.284339 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795216 29 C 6.476427 5.511644 4.953710 3.761970 2.419841 30 C 5.118057 4.127549 3.772729 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338135 7.345649 9.049407 9.481285 10.915269 33 H 5.014022 6.460819 8.788444 8.611791 9.788550 34 H 2.958761 3.085245 4.333431 4.716025 6.054151 35 H 4.906558 5.345620 6.812952 6.394525 7.102596 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307112 4.853243 2.725609 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143202 5.894755 4.629098 3.402293 41 H 4.454522 3.723689 4.037669 2.672581 2.142902 42 H 2.760806 4.149636 6.477903 6.206919 7.349205 43 H 3.054663 4.068437 6.032756 6.077620 7.347047 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929152 13.251450 13.649172 12.782018 11.406991 33 H 11.075717 12.195968 12.177656 11.026467 9.778889 34 H 6.963874 8.241729 8.708395 8.008048 6.685926 35 H 8.175161 9.033847 8.953259 7.990035 7.009674 36 H 6.265372 7.323525 7.298478 6.198995 4.910464 37 H 2.912973 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628812 9.735897 9.743110 8.636444 7.371678 43 H 8.471492 9.675028 9.898404 8.962384 7.650841 31 32 33 34 35 31 C 0.000000 32 H 15.060610 0.000000 33 H 13.464595 4.165145 0.000000 34 H 10.099741 5.614536 6.077592 0.000000 35 H 10.073769 8.081520 6.992009 4.187408 0.000000 36 H 8.612409 6.909135 4.890153 3.967740 5.156858 37 H 6.630016 9.733927 9.761044 5.041221 7.628332 38 H 4.579615 11.774444 11.296488 6.840821 8.508434 39 H 2.672859 14.056274 13.178019 9.011602 9.923356 40 H 2.673562 13.262160 11.200378 8.629430 8.180692 41 H 4.594748 10.787892 8.889013 6.301256 6.372953 42 H 11.045035 5.197813 2.576430 4.786308 6.235078 43 H 11.252544 4.795473 3.548608 4.771521 7.305768 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629239 2.244677 0.000000 39 H 8.327348 4.695985 2.451711 0.000000 40 H 6.507745 6.336549 4.950243 4.296534 0.000000 41 H 4.091409 4.788405 4.289005 4.949190 2.476573 42 H 2.498791 7.480619 8.879407 10.712770 8.882926 43 H 3.189335 6.905930 8.535978 10.559261 9.376702 41 42 43 41 H 0.000000 42 H 6.533390 0.000000 43 H 6.995699 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967973030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000029 0.000025 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3275 2676. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001087 0.000000069 -0.000000408 2 9 0.000000797 0.000002101 -0.000000342 3 9 0.000001696 -0.000000180 0.000000425 4 8 -0.000000443 0.000000034 -0.000000273 5 1 -0.000000542 0.000000016 -0.000000152 6 7 0.000000733 -0.000000334 0.000000660 7 7 -0.000000156 -0.000000527 0.000000009 8 7 0.000000341 -0.000000600 0.000000525 9 7 -0.000000243 -0.000000150 -0.000000170 10 7 -0.000000599 0.000000070 0.000000553 11 6 0.000000270 -0.000000151 0.000000180 12 6 0.000000818 -0.000000654 -0.000000067 13 6 0.000000274 -0.000000815 0.000000281 14 6 -0.000000388 -0.000000730 0.000000214 15 6 0.000000763 0.000000374 0.000000164 16 6 0.000000216 0.000000943 -0.000000207 17 6 0.000000560 0.000001009 -0.000000255 18 6 0.000001573 0.000001586 0.000000190 19 6 0.000001398 0.000000664 0.000000356 20 6 0.000000670 -0.000000001 0.000000435 21 6 0.000000180 -0.000000117 -0.000000046 22 6 -0.000000330 -0.000000076 0.000000018 23 6 -0.000001185 0.000000085 -0.000000607 24 6 -0.000000719 -0.000000027 -0.000000156 25 6 -0.000000668 -0.000000106 -0.000000229 26 6 -0.000001146 0.000000058 -0.000000447 27 6 -0.000001118 0.000000017 -0.000000332 28 6 -0.000000524 -0.000000083 -0.000000132 29 6 -0.000000032 -0.000000283 0.000000056 30 6 -0.000000110 -0.000000182 0.000000097 31 6 -0.000000280 -0.000000585 -0.000000800 32 1 -0.000000011 0.000000008 0.000000061 33 1 0.000001209 -0.000000939 0.000000828 34 1 -0.000000163 0.000000958 -0.000000361 35 1 0.000001564 0.000001514 0.000000027 36 1 0.000000380 -0.000000661 0.000000434 37 1 -0.000001650 0.000000355 -0.000000658 38 1 -0.000001574 0.000000265 -0.000000647 39 1 -0.000001446 0.000000178 -0.000000597 40 1 0.000000367 -0.000000477 0.000000283 41 1 0.000000252 -0.000000403 0.000000209 42 1 0.000000567 -0.000001013 0.000000554 43 1 -0.000000213 -0.000001210 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000723 RMS 0.000000079 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 3.09D-11 DEPred=-1.47D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00151 0.00291 0.00369 0.00491 0.00918 Eigenvalues --- 0.01135 0.01534 0.01554 0.01597 0.01827 Eigenvalues --- 0.01882 0.01973 0.02029 0.02067 0.02120 Eigenvalues --- 0.02148 0.02173 0.02184 0.02215 0.02223 Eigenvalues --- 0.02234 0.02240 0.02288 0.02352 0.02441 Eigenvalues --- 0.02481 0.02537 0.02600 0.02626 0.02899 Eigenvalues --- 0.03600 0.03773 0.04462 0.05263 0.05695 Eigenvalues --- 0.05852 0.05984 0.06604 0.06658 0.07506 Eigenvalues --- 0.08334 0.08540 0.09260 0.10660 0.12765 Eigenvalues --- 0.13211 0.14379 0.15793 0.15880 0.15937 Eigenvalues --- 0.16001 0.16009 0.16029 0.16047 0.16106 Eigenvalues --- 0.16880 0.17688 0.19789 0.20658 0.21168 Eigenvalues --- 0.22061 0.22502 0.22891 0.23010 0.24005 Eigenvalues --- 0.24179 0.24334 0.24518 0.24899 0.25032 Eigenvalues --- 0.25695 0.25929 0.26496 0.26961 0.28847 Eigenvalues --- 0.29981 0.30021 0.31146 0.31966 0.32600 Eigenvalues --- 0.33327 0.34316 0.34517 0.34914 0.35016 Eigenvalues --- 0.35248 0.35379 0.35394 0.35469 0.35478 Eigenvalues --- 0.35489 0.35670 0.35798 0.35892 0.36004 Eigenvalues --- 0.36165 0.36416 0.36892 0.41118 0.42717 Eigenvalues --- 0.42860 0.44473 0.45583 0.46198 0.46724 Eigenvalues --- 0.46888 0.47639 0.48447 0.49618 0.50164 Eigenvalues --- 0.51807 0.52158 0.52330 0.53227 0.53529 Eigenvalues --- 0.55006 0.56415 0.57020 0.59329 0.60744 Eigenvalues --- 0.65010 0.67823 1.43956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.45174579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50508271D-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 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 -0.00000 0.00000 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2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13852 -0.00000 0.00000 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D41 2.45216 0.00000 0.00000 0.00001 0.00001 2.45217 D42 -0.07120 0.00000 0.00000 0.00001 0.00001 -0.07119 D43 0.09876 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66944 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00001 -0.00001 0.21265 D47 -2.86458 0.00000 0.00000 -0.00001 -0.00001 -2.86459 D48 0.29112 0.00000 0.00000 -0.00001 -0.00001 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30471 -0.00000 0.00000 -0.00001 -0.00001 2.30470 D52 -0.82277 -0.00000 0.00000 -0.00001 -0.00001 -0.82278 D53 0.05474 0.00000 0.00000 0.00001 0.00001 0.05474 D54 3.05489 0.00000 0.00000 0.00001 0.00001 3.05489 D55 -2.49651 0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50364 0.00000 0.00000 0.00001 0.00001 0.50365 D57 1.21945 0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06359 0.00000 0.00000 0.00001 0.00001 -2.06357 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31572 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75120 -0.00000 0.00000 -0.00001 -0.00001 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10409 -0.00000 0.00000 0.00001 0.00001 -0.10409 D76 3.01146 0.00000 0.00000 0.00001 0.00001 3.01146 D77 1.23211 -0.00000 0.00000 0.00001 0.00001 1.23211 D78 -1.93553 0.00000 0.00000 0.00001 0.00001 -1.93552 D79 -2.69910 -0.00000 0.00000 0.00001 0.00001 -2.69909 D80 0.41645 -0.00000 0.00000 0.00001 0.00001 0.41646 D81 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12842 -0.00000 0.00000 -0.00005 -0.00005 -3.12847 D86 0.01321 -0.00000 0.00000 -0.00005 -0.00005 0.01316 D87 0.01334 -0.00000 0.00000 -0.00005 -0.00005 0.01329 D88 -3.12822 -0.00000 0.00000 -0.00005 -0.00005 -3.12827 D89 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00001 -0.00001 0.00155 D91 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D92 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.534128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709344 5.285931 7.306055 2 9 0 -1.132021 7.888764 3.767527 3 9 0 3.824117 9.716026 3.925533 4 8 0 3.137202 5.681919 4.877138 5 1 0 3.382472 5.430045 3.960824 6 7 0 5.340644 7.387223 0.974995 7 7 0 4.515211 5.989804 2.530329 8 7 0 5.004574 7.109609 3.115726 9 7 0 2.011231 7.549456 8.469798 10 7 0 -0.426748 9.364340 15.448259 11 6 0 4.736983 6.207076 1.248173 12 6 0 5.486757 7.928400 2.170739 13 6 0 4.929781 7.268103 4.558640 14 6 0 3.523756 6.994315 5.055541 15 6 0 2.376770 8.047390 4.913042 16 6 0 1.038657 7.524822 4.553917 17 6 0 0.082881 8.355061 4.103160 18 6 0 0.275929 9.786755 4.206039 19 6 0 1.551918 10.216173 4.186385 20 6 0 2.586358 9.399774 4.374142 21 6 0 3.027486 7.622826 6.287175 22 6 0 2.277765 6.933946 7.357449 23 6 0 1.070700 5.488960 8.885071 24 6 0 1.324050 6.746129 9.352990 25 6 0 0.940341 7.292939 10.667590 26 6 0 0.255317 6.518272 11.610239 27 6 0 -0.098467 7.045807 12.839122 28 6 0 0.231077 8.369217 13.147873 29 6 0 0.915472 9.152981 12.215253 30 6 0 1.264241 8.615022 10.988346 31 6 0 -0.133016 8.920119 14.420705 32 1 0 4.453392 5.489540 0.491668 33 1 0 5.923041 8.890428 2.394962 34 1 0 0.834127 6.469437 4.670659 35 1 0 -0.580762 10.405303 4.467117 36 1 0 3.631565 8.428658 6.690249 37 1 0 0.555347 4.676026 9.373831 38 1 0 -0.007022 5.490383 11.388561 39 1 0 -0.628940 6.437800 13.562613 40 1 0 1.170647 10.178756 12.454941 41 1 0 1.794209 9.215680 10.260157 42 1 0 5.267056 8.269170 4.807785 43 1 0 5.591560 6.537612 5.030682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231565 0.000000 3 F 5.960363 5.284615 0.000000 4 O 2.845210 4.932308 4.201360 0.000000 5 H 3.743086 5.144250 4.308820 0.981443 0.000000 6 N 7.595003 7.067189 4.053252 4.794783 4.071873 7 N 5.583537 6.085059 4.038432 2.738835 1.908597 8 N 5.634110 6.220106 2.973664 2.937338 2.483212 9 N 2.563002 5.666262 5.350787 4.202703 5.167500 10 N 9.353706 11.794670 12.286853 11.747790 12.725959 11 C 6.834694 6.604576 4.507140 4.000560 3.130008 12 C 6.900939 6.808782 3.006540 4.229856 3.724808 13 C 4.674238 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962237 1.379723 1.914499 15 C 3.714515 3.694453 2.419573 2.484955 2.961191 16 C 3.610640 2.337243 3.599310 2.811522 3.198957 17 C 4.724773 1.343901 3.985050 4.132022 4.411720 18 C 5.649973 2.403536 3.559961 5.048459 5.356460 19 C 5.836472 3.577122 2.341170 4.852806 5.129213 20 C 5.127277 4.059245 1.353999 3.791949 4.069813 21 C 2.869963 4.870405 3.254760 2.401533 3.216553 22 C 1.744046 5.042407 4.680729 2.908289 3.875456 23 C 1.715336 6.066324 7.074348 4.513445 5.440218 24 C 2.543733 6.207681 6.672924 4.945029 5.919852 25 C 3.989909 7.229147 7.722879 6.399291 7.376659 26 C 4.707320 8.081528 9.056306 7.371526 8.335280 27 C 6.081133 9.169114 10.097960 8.701892 9.672218 28 C 6.768956 9.491036 9.988763 9.169088 10.147507 29 C 6.299566 8.783766 8.803220 8.416191 9.385198 30 C 4.983998 7.642627 7.592661 7.032634 8.001066 31 C 8.198772 10.749508 11.244599 10.595279 11.573608 32 H 7.348954 6.905387 5.481843 4.582763 3.631178 33 H 7.407190 7.256801 2.725755 4.921040 4.569536 34 H 3.018610 2.587639 4.476114 2.442739 2.842229 35 H 6.285867 2.669510 4.491256 6.025092 6.380968 36 H 3.735088 5.614761 3.055822 3.328114 4.062448 37 H 2.445280 6.678289 8.109896 5.281860 6.153197 38 H 4.433347 8.068334 9.393107 7.233357 8.164777 39 H 6.777824 9.914742 11.110796 9.496981 10.454729 40 H 7.123268 9.274562 8.944597 9.028398 9.979602 41 H 4.916996 7.244155 6.670707 6.577841 7.518990 42 H 5.272417 6.494231 2.225722 3.351859 3.511357 43 H 4.670720 6.973358 3.800990 2.603779 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631721 6.149769 0.000000 10 N 15.705005 14.236691 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605616 13 C 3.609086 2.433097 1.453518 4.888175 12.315455 14 C 4.484006 2.892874 2.443153 3.775323 11.368030 15 C 4.972784 3.805773 3.318906 3.609996 10.981114 16 C 5.597741 4.305534 4.239021 4.034927 11.145310 17 C 6.194045 5.264388 5.171966 4.840978 11.401301 18 C 6.469060 5.932652 5.542200 5.118244 11.272076 19 C 5.715804 5.420869 4.766328 5.066555 11.466061 20 C 4.815667 4.329898 3.560370 4.530877 11.476765 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093829 5.403578 5.045648 1.298928 8.870311 23 C 9.187226 7.245567 7.168487 2.302758 7.767649 24 C 9.313154 7.569957 7.251334 1.377527 6.860949 25 C 10.645091 8.982922 8.578011 2.458231 5.386504 26 C 11.820492 10.043443 9.749968 3.742852 4.826564 27 C 13.055956 11.343385 10.981326 4.878061 3.505847 28 C 13.238238 11.693915 11.181094 5.072015 2.591290 29 C 12.208335 10.805626 10.183198 4.219053 3.506930 30 C 10.880797 9.433908 8.845028 2.834874 4.828224 31 C 14.597871 13.098619 12.548918 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348748 14.523532 34 H 5.899912 4.285025 4.496695 4.121344 11.230625 35 H 7.507781 7.015463 6.624488 5.558394 11.031446 36 H 6.055548 4.902425 4.049970 2.562279 9.697843 37 H 10.039427 8.014990 8.054926 3.345665 7.735856 38 H 11.859084 9.958327 9.807027 4.102719 5.627155 39 H 13.963719 12.180898 11.888030 5.843205 3.487289 40 H 12.528794 11.279687 10.551758 4.847799 3.489255 41 H 10.106171 8.806837 8.110788 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117694 43 H 4.151312 2.776758 2.082976 5.066568 12.358655 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612197 1.516172 0.000000 15 C 4.731662 4.148060 2.692722 1.563602 0.000000 16 C 5.132448 5.062411 3.899586 2.590132 1.480742 17 C 5.867321 5.754838 4.988123 3.820769 2.452039 18 C 6.439261 5.894799 5.303421 4.366664 2.817584 19 C 5.903438 4.977920 4.498849 3.876074 2.431467 20 C 4.958850 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594684 1.469092 1.578584 22 C 6.625659 6.179687 3.870166 2.618190 2.687878 23 C 8.501737 8.398492 6.064310 4.790498 4.901876 24 C 8.810605 8.385143 6.021591 4.834085 4.744959 25 C 10.213668 9.657650 7.296268 6.185330 5.978909 26 C 11.294007 10.883960 8.493404 7.339849 7.189660 27 C 12.587102 12.074274 9.690153 8.585295 8.363773 28 C 12.906622 12.178422 9.852167 8.844090 8.515868 29 C 11.981617 11.103535 8.848229 7.919878 7.528612 30 C 10.617397 9.800576 7.522732 6.552120 6.202358 31 C 14.303604 13.513957 11.208096 10.236553 9.871998 32 H 1.080547 3.136106 4.464358 4.894640 5.513937 33 H 3.149958 1.079869 2.880973 4.053455 4.430291 34 H 5.197551 5.479520 4.174302 2.767261 2.220008 35 H 7.501009 6.944292 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752455 2.177437 2.208696 37 H 9.265879 9.315647 7.002900 5.730057 5.880673 38 H 11.218141 11.004261 8.612789 7.405089 7.358878 39 H 13.434724 13.015315 10.614157 9.482873 9.297319 40 H 12.413083 11.377948 9.217080 8.392193 7.929545 41 H 9.946229 8.985026 6.792067 5.917248 5.504173 42 H 4.147776 2.668034 1.085340 2.173876 2.900693 43 H 3.891905 3.181910 1.092883 2.117785 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726215 2.348637 1.331099 0.000000 21 C 2.639930 3.738554 4.072442 3.649119 2.647986 22 C 3.121589 4.174624 4.698644 4.621203 3.882739 23 C 4.785880 5.661889 6.402815 6.682496 6.159558 24 C 4.870207 5.629377 6.069190 6.227916 5.781365 25 C 6.118859 6.704856 6.957888 7.136200 6.837808 26 C 7.170665 7.730444 8.093552 8.394597 8.130062 27 C 8.376582 8.835388 9.065489 9.361883 9.187237 28 C 8.673019 9.045938 9.053608 9.244682 9.142634 29 C 7.833399 8.193652 8.059664 8.123926 8.020959 30 C 6.530031 6.990635 6.953374 6.993792 6.790546 31 C 10.033602 10.335262 10.259517 10.452755 10.419141 32 H 5.683719 6.352594 7.050802 6.664123 5.818020 33 H 5.512094 6.108357 5.997773 4.906476 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392221 4.390447 3.713419 2.720271 37 H 5.619680 6.445037 7.273493 7.654801 7.171868 38 H 7.207270 7.828891 8.374216 8.754126 8.438662 39 H 9.226001 9.678008 9.978966 10.341465 10.175432 40 H 8.335884 8.617502 8.306537 8.277426 8.240774 41 H 5.999253 6.448095 6.267667 6.160390 5.941933 42 H 4.300915 5.232547 5.251335 4.240190 2.941506 43 H 4.683036 5.874433 6.284338 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407408 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049410 9.481289 10.915273 33 H 5.014018 6.460816 8.788442 8.611788 9.788547 34 H 2.958759 3.085240 4.333424 4.716017 6.054141 35 H 4.906551 5.345608 6.812934 6.394499 7.102565 36 H 1.084779 2.124169 4.474047 3.904577 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853245 2.725610 2.737187 2.160209 39 H 8.228350 6.870164 5.066407 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760802 4.149635 6.477903 6.206919 7.349205 43 H 3.054659 4.068436 6.032758 6.077621 7.347047 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782023 11.406997 33 H 11.075719 12.195969 12.177652 11.026459 9.778881 34 H 6.963848 8.241706 8.708386 8.008054 6.685934 35 H 8.175098 9.033786 8.953226 7.990033 7.009676 36 H 6.265376 7.323528 7.298477 6.198990 4.910458 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735904 9.743108 8.636434 7.371667 43 H 8.471508 9.675040 9.898401 8.962367 7.650823 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099733 5.614557 6.077585 0.000000 35 H 10.073736 8.081562 6.992005 4.187408 0.000000 36 H 8.612408 6.909140 4.890151 3.967739 5.156854 37 H 6.630015 9.733930 9.761042 5.041217 7.628316 38 H 4.579614 11.774445 11.296493 6.840781 8.508348 39 H 2.672858 14.056276 13.178022 9.011571 9.923278 40 H 2.673562 13.262166 11.200366 8.629446 8.180714 41 H 4.594748 10.787899 8.889001 6.301278 6.372990 42 H 11.045033 5.197813 2.576430 4.786304 6.235070 43 H 11.252540 4.795469 3.548611 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629246 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507737 6.336550 4.950243 4.296534 0.000000 41 H 4.091397 4.788404 4.289005 4.949190 2.476574 42 H 2.498787 7.480619 8.879423 10.712782 8.882909 43 H 3.189326 6.905932 8.536008 10.559282 9.376674 41 42 43 41 H 0.000000 42 H 6.533369 0.000000 43 H 6.995666 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194846 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967189997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000029 -0.000024 0.000017 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 909 273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3204 1098. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001053 0.000000251 -0.000000453 2 9 0.000000241 0.000001813 -0.000000527 3 9 0.000000844 -0.000000377 0.000000786 4 8 -0.000000699 -0.000000283 -0.000000050 5 1 -0.000000522 -0.000000129 -0.000000238 6 7 0.000000795 -0.000000449 0.000000240 7 7 0.000000009 -0.000000070 0.000000258 8 7 0.000000370 -0.000000528 -0.000000052 9 7 -0.000000200 -0.000000243 0.000000058 10 7 -0.000000289 -0.000000452 -0.000000526 11 6 0.000000061 -0.000000429 -0.000000005 12 6 0.000000751 -0.000000806 0.000001322 13 6 0.000000201 -0.000000879 0.000000263 14 6 0.000000408 0.000000194 -0.000000023 15 6 0.000000080 0.000000169 -0.000000037 16 6 0.000000436 0.000000815 -0.000000116 17 6 0.000001064 0.000001544 0.000000009 18 6 0.000000986 0.000000953 -0.000000048 19 6 0.000001973 0.000000784 0.000000334 20 6 0.000001783 0.000000412 0.000000228 21 6 -0.000000036 -0.000000414 0.000000366 22 6 -0.000000362 -0.000000133 -0.000000197 23 6 -0.000001263 0.000000237 -0.000000341 24 6 -0.000000709 -0.000000079 -0.000000358 25 6 -0.000000644 -0.000000065 -0.000000238 26 6 -0.000001146 0.000000086 -0.000000354 27 6 -0.000000980 0.000000157 -0.000000452 28 6 -0.000000558 -0.000000166 -0.000000085 29 6 -0.000000167 -0.000000401 0.000000162 30 6 -0.000000136 -0.000000233 0.000000028 31 6 -0.000000553 -0.000000006 0.000000192 32 1 -0.000000039 0.000000029 -0.000000111 33 1 0.000001180 -0.000001002 0.000000611 34 1 -0.000000189 0.000001003 -0.000000373 35 1 0.000001536 0.000001743 0.000000127 36 1 0.000000426 -0.000000593 0.000000246 37 1 -0.000001616 0.000000280 -0.000000735 38 1 -0.000001507 0.000000193 -0.000000631 39 1 -0.000001396 0.000000123 -0.000000575 40 1 0.000000327 -0.000000438 0.000000236 41 1 0.000000205 -0.000000342 0.000000198 42 1 0.000000610 -0.000001083 0.000000548 43 1 -0.000000222 -0.000001187 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000103 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 154 DE= -8.19D-12 DEPred=-1.53D-11 R= 5.34D-01 Trust test= 5.34D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00263 0.00298 0.00324 0.00527 0.00910 Eigenvalues --- 0.01134 0.01540 0.01549 0.01599 0.01827 Eigenvalues --- 0.01881 0.01973 0.02024 0.02066 0.02120 Eigenvalues --- 0.02147 0.02174 0.02185 0.02216 0.02218 Eigenvalues --- 0.02234 0.02240 0.02283 0.02360 0.02446 Eigenvalues --- 0.02484 0.02537 0.02600 0.02622 0.02836 Eigenvalues --- 0.03581 0.03774 0.04522 0.05301 0.05695 Eigenvalues --- 0.05852 0.05980 0.06603 0.06658 0.07505 Eigenvalues --- 0.08333 0.08509 0.09250 0.10670 0.12568 Eigenvalues --- 0.13216 0.14327 0.15792 0.15880 0.15937 Eigenvalues --- 0.16001 0.16010 0.16025 0.16045 0.16077 Eigenvalues --- 0.16900 0.17684 0.19793 0.20582 0.21160 Eigenvalues --- 0.22056 0.22483 0.22886 0.22984 0.24008 Eigenvalues --- 0.24121 0.24335 0.24486 0.24811 0.25014 Eigenvalues --- 0.25684 0.25918 0.26350 0.26919 0.28845 Eigenvalues --- 0.29835 0.30033 0.30703 0.31968 0.32580 Eigenvalues --- 0.33320 0.34316 0.34459 0.34914 0.35011 Eigenvalues --- 0.35238 0.35370 0.35390 0.35471 0.35475 Eigenvalues --- 0.35489 0.35666 0.35787 0.35868 0.36002 Eigenvalues --- 0.36164 0.36408 0.36865 0.41118 0.42694 Eigenvalues --- 0.42810 0.44364 0.45412 0.46198 0.46676 Eigenvalues --- 0.46880 0.47658 0.48439 0.49593 0.49711 Eigenvalues --- 0.51650 0.52054 0.52283 0.52978 0.53361 Eigenvalues --- 0.55006 0.56414 0.57020 0.59347 0.60744 Eigenvalues --- 0.65009 0.67745 1.35952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.48039229D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62844494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 -0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 -0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 -0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 -0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A44 2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12701 D3 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13852 D5 -0.81120 -0.00000 0.00000 -0.00001 -0.00001 -0.81121 D6 1.74057 0.00000 0.00000 -0.00001 -0.00001 1.74056 D7 2.96188 -0.00000 0.00000 -0.00001 -0.00001 2.96186 D8 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 0.00000 0.00000 0.00000 0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 -0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13019 D19 0.00771 0.00000 0.00000 -0.00000 -0.00000 0.00771 D20 -0.87467 0.00000 0.00000 0.00001 0.00001 -0.87466 D21 -3.02940 0.00000 0.00000 0.00001 0.00001 -3.02939 D22 1.18310 0.00000 0.00000 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2.45217 -0.00000 0.00000 -0.00001 -0.00001 2.45216 D42 -0.07119 -0.00000 0.00000 -0.00001 -0.00001 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09876 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00001 0.00001 -2.86458 D48 0.29112 0.00000 0.00000 0.00001 0.00001 0.29112 D49 -0.27051 -0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00001 0.00001 2.30471 D52 -0.82278 0.00000 0.00000 0.00001 0.00001 -0.82277 D53 0.05474 -0.00000 0.00000 -0.00001 -0.00001 0.05473 D54 3.05489 -0.00000 0.00000 -0.00001 -0.00001 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00001 -0.00001 -2.49651 D56 0.50365 -0.00000 0.00000 -0.00001 -0.00001 0.50364 D57 1.21946 -0.00000 0.00000 -0.00001 -0.00001 1.21945 D58 -2.06357 -0.00000 0.00000 -0.00001 -0.00001 -2.06359 D59 -0.20725 0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31572 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 -0.00000 -0.00000 2.92504 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00001 0.00001 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 0.00000 0.00000 -0.00000 -0.00000 -0.10409 D76 3.01146 -0.00000 0.00000 -0.00001 -0.00001 3.01146 D77 1.23211 0.00000 0.00000 -0.00000 -0.00000 1.23211 D78 -1.93552 -0.00000 0.00000 -0.00000 -0.00000 -1.93552 D79 -2.69909 0.00000 0.00000 -0.00000 -0.00000 -2.69909 D80 0.41646 0.00000 0.00000 -0.00000 -0.00000 0.41645 D81 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D83 3.14150 -0.00000 0.00000 0.00001 0.00001 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12847 0.00000 0.00000 0.00006 0.00006 -3.12841 D86 0.01316 0.00000 0.00000 0.00006 0.00006 0.01322 D87 0.01329 0.00000 0.00000 0.00006 0.00006 0.01335 D88 -3.12827 0.00000 0.00000 0.00006 0.00006 -3.12821 D89 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00155 0.00000 0.00000 0.00001 0.00001 0.00156 D91 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14007 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00001 -0.00001 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.197985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709330 5.285936 7.306052 2 9 0 -1.132010 7.888787 3.767505 3 9 0 3.824141 9.716021 3.925553 4 8 0 3.137189 5.681918 4.877143 5 1 0 3.382449 5.430046 3.960824 6 7 0 5.340649 7.387219 0.975000 7 7 0 4.515180 5.989811 2.530324 8 7 0 5.004569 7.109600 3.115728 9 7 0 2.011231 7.549456 8.469801 10 7 0 -0.426755 9.364335 15.448262 11 6 0 4.736959 6.207086 1.248169 12 6 0 5.486774 7.928385 2.170748 13 6 0 4.929781 7.268087 4.558643 14 6 0 3.523754 6.994312 5.055544 15 6 0 2.376774 8.047393 4.913044 16 6 0 1.038660 7.524834 4.553911 17 6 0 0.082893 8.355078 4.103145 18 6 0 0.275949 9.786771 4.206021 19 6 0 1.551942 10.216180 4.186375 20 6 0 2.586375 9.399776 4.374145 21 6 0 3.027485 7.622825 6.287177 22 6 0 2.277760 6.933948 7.357450 23 6 0 1.070688 5.488964 8.885069 24 6 0 1.324046 6.746130 9.352992 25 6 0 0.940340 7.292938 10.667594 26 6 0 0.255375 6.518249 11.610267 27 6 0 -0.098410 7.045782 12.839150 28 6 0 0.231074 8.369213 13.147876 29 6 0 0.915411 9.152998 12.215232 30 6 0 1.264183 8.615041 10.988326 31 6 0 -0.133021 8.920115 14.420708 32 1 0 4.453351 5.489561 0.491658 33 1 0 5.923081 8.890401 2.394976 34 1 0 0.834121 6.469451 4.670656 35 1 0 -0.580738 10.405327 4.467091 36 1 0 3.631568 8.428654 6.690251 37 1 0 0.555328 4.676032 9.373826 38 1 0 -0.006912 5.490342 11.388610 39 1 0 -0.628838 6.437759 13.562660 40 1 0 1.170541 10.178789 12.454901 41 1 0 1.794108 9.215716 10.260119 42 1 0 5.267070 8.269147 4.807793 43 1 0 5.591552 6.537585 5.030680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231574 0.000000 3 F 5.960357 5.284619 0.000000 4 O 2.845204 4.932305 4.201359 0.000000 5 H 3.743079 5.144232 4.308819 0.981443 0.000000 6 N 7.595004 7.067175 4.053255 4.794789 4.071882 7 N 5.583531 6.085022 4.038421 2.738835 1.908599 8 N 5.634108 6.220093 2.973661 2.937340 2.483217 9 N 2.563001 5.666278 5.350780 4.202699 5.167496 10 N 9.353704 11.794691 12.286848 11.747785 12.725953 11 C 6.834691 6.604542 4.507133 4.000564 3.130014 12 C 6.900939 6.808781 3.006548 4.229862 3.724816 13 C 4.674236 6.144630 2.759642 2.414696 2.475887 14 C 3.357896 4.912766 2.962231 1.379724 1.914499 15 C 3.714514 3.694453 2.419572 2.484954 2.961184 16 C 3.610643 2.337243 3.599311 2.811520 3.198943 17 C 4.724780 1.343902 3.985052 4.132019 4.411704 18 C 5.649981 2.403536 3.559963 5.048457 5.356446 19 C 5.836477 3.577124 2.341170 4.852804 5.129202 20 C 5.127276 4.059247 1.353998 3.791948 4.069806 21 C 2.869962 4.870409 3.254751 2.401531 3.216550 22 C 1.744046 5.042416 4.680721 2.908285 3.875452 23 C 1.715337 6.066342 7.074342 4.513439 5.440211 24 C 2.543732 6.207701 6.672918 4.945024 5.919845 25 C 3.989908 7.229170 7.722872 6.399286 7.376653 26 C 4.707318 8.081593 9.056306 7.371517 8.335271 27 C 6.081131 9.169173 10.097960 8.701884 9.672210 28 C 6.768955 9.491058 9.988757 9.169084 10.147502 29 C 6.299565 8.783750 8.803209 8.416190 9.385195 30 C 4.983998 7.642607 7.592648 7.032633 8.001064 31 C 8.198771 10.749528 11.244594 10.595274 11.573603 32 H 7.348951 6.905340 5.481833 4.582767 3.631183 33 H 7.407195 7.256816 2.725778 4.921048 4.569546 34 H 3.018611 2.587638 4.476117 2.442738 2.842217 35 H 6.285879 2.669512 4.491255 6.025091 6.380954 36 H 3.735088 5.614764 3.055806 3.328112 4.062448 37 H 2.445280 6.678304 8.109890 5.281854 6.153189 38 H 4.433345 8.068434 9.393112 7.233345 8.164766 39 H 6.777822 9.914824 11.110799 9.496971 10.454719 40 H 7.123268 9.274520 8.944581 9.028399 9.979601 41 H 4.916998 7.244098 6.670688 6.577844 7.518992 42 H 5.272415 6.494236 2.225722 3.351859 3.511360 43 H 4.670716 6.973353 3.800988 2.603773 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184659 1.355037 0.000000 9 N 8.202646 6.631716 6.149769 0.000000 10 N 15.705007 14.236688 13.662889 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834764 15.436153 12 C 1.320616 2.198035 1.340118 7.204239 14.605621 13 C 3.609086 2.433097 1.453518 4.888176 12.315459 14 C 4.484008 2.892868 2.443152 3.775323 11.368031 15 C 4.972783 3.805757 3.318902 3.609999 10.981117 16 C 5.597737 4.305508 4.239013 4.034934 11.145317 17 C 6.194032 5.264354 5.171954 4.840992 11.401317 18 C 6.469044 5.932617 5.542187 5.118262 11.272100 19 C 5.715789 5.420838 4.766316 5.066568 11.466080 20 C 4.815661 4.329876 3.560363 4.530880 11.476771 21 C 5.798747 4.358202 3.772314 2.408735 9.944350 22 C 7.093830 5.403573 5.045647 1.298928 8.870311 23 C 9.187227 7.245562 7.168486 2.302758 7.767647 24 C 9.313155 7.569951 7.251333 1.377527 6.860949 25 C 10.645092 8.982917 8.578010 2.458231 5.386504 26 C 11.820492 10.043434 9.749961 3.742852 4.826564 27 C 13.055956 11.343376 10.981321 4.878061 3.505847 28 C 13.238240 11.693911 11.181095 5.072016 2.591290 29 C 12.208338 10.805626 10.183205 4.219054 3.506930 30 C 10.880800 9.433908 8.845035 2.834875 4.828224 31 C 14.597873 13.098615 12.548920 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594061 16.202756 33 H 2.148282 3.227062 2.129413 7.348756 14.523543 34 H 5.899913 4.285006 4.496692 4.121348 11.230626 35 H 7.507763 7.015429 6.624475 5.558416 11.031477 36 H 6.055546 4.902420 4.049970 2.562281 9.697847 37 H 10.039428 8.014984 8.054924 3.345666 7.735855 38 H 11.859082 9.958314 9.807014 4.102717 5.627155 39 H 13.963718 12.180888 11.888021 5.843204 3.487289 40 H 12.528799 11.279689 10.551770 4.847801 3.489255 41 H 10.106176 8.806841 8.110803 2.455362 5.645453 42 H 3.933639 3.308713 2.067981 4.952651 12.117700 43 H 4.151310 2.776763 2.082977 5.066571 12.358663 11 12 13 14 15 11 C 0.000000 12 C 2.091948 0.000000 13 C 3.481687 2.539346 0.000000 14 C 4.072800 3.612200 1.516171 0.000000 15 C 4.731650 4.148066 2.692724 1.563602 0.000000 16 C 5.132428 5.062414 3.899585 2.590132 1.480741 17 C 5.867290 5.754837 4.988121 3.820769 2.452039 18 C 6.439227 5.894796 5.303420 4.366664 2.817584 19 C 5.903408 4.977917 4.498848 3.876072 2.431467 20 C 4.958831 3.928392 3.173277 2.670064 1.470810 21 C 5.506199 4.804837 2.594687 1.469092 1.578584 22 C 6.625655 6.179689 3.870167 2.618190 2.687878 23 C 8.501734 8.398494 6.064309 4.790498 4.901878 24 C 8.810602 8.385145 6.021590 4.834084 4.744962 25 C 10.213665 9.657652 7.296269 6.185330 5.978912 26 C 11.294003 10.883958 8.493393 7.339845 7.189674 27 C 12.587098 12.074273 9.690145 8.585292 8.363786 28 C 12.906620 12.178426 9.852170 8.844091 8.515871 29 C 11.981615 11.103544 8.848244 7.919881 7.528605 30 C 10.617395 9.800584 7.522747 6.552124 6.202349 31 C 14.303602 13.513961 11.208100 10.236553 9.872001 32 H 1.080547 3.136106 4.464359 4.894638 5.513921 33 H 3.149958 1.079869 2.880973 4.053461 4.430307 34 H 5.197538 5.479526 4.174302 2.767263 2.220007 35 H 7.500973 6.944288 6.341647 5.369186 3.808622 36 H 5.981096 4.911005 2.752459 2.177436 2.208695 37 H 9.265877 9.315648 7.002898 5.730056 5.880674 38 H 11.218136 11.004254 8.612767 7.405083 7.358901 39 H 13.434719 13.015311 10.614142 9.482868 9.297338 40 H 12.413082 11.377961 9.217102 8.392198 7.929531 41 H 9.946229 8.985039 6.792094 5.917256 5.504152 42 H 4.147776 2.668033 1.085340 2.173876 2.900701 43 H 3.891908 3.181905 1.092883 2.117783 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343870 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764396 2.372495 1.346454 0.000000 20 C 2.437857 2.726217 2.348638 1.331099 0.000000 21 C 2.639931 3.738558 4.072447 3.649122 2.647985 22 C 3.121594 4.174632 4.698654 4.621210 3.882739 23 C 4.785888 5.661904 6.402832 6.682508 6.159561 24 C 4.870216 5.629394 6.069211 6.227931 5.781369 25 C 6.118869 6.704875 6.957913 7.136217 6.837814 26 C 7.170698 7.730497 8.093610 8.394639 8.130081 27 C 8.376610 8.835435 9.065544 9.361923 9.187255 28 C 8.673027 9.045956 9.053633 9.244700 9.142640 29 C 7.833386 8.193639 8.059656 8.123920 8.020952 30 C 6.530015 6.990618 6.953360 6.993782 6.790537 31 C 10.033610 10.335279 10.259541 10.452773 10.419147 32 H 5.683692 6.352553 7.050758 6.664085 5.817996 33 H 5.512109 6.108372 5.997788 4.906491 3.912823 34 H 1.081342 2.107606 3.395888 3.845488 3.427116 35 H 3.305636 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392223 4.390450 3.713419 2.720266 37 H 5.619685 6.445049 7.273508 7.654811 7.171870 38 H 7.207321 7.828971 8.374300 8.754185 8.438692 39 H 9.226041 9.678073 9.979039 10.341518 10.175458 40 H 8.335857 8.617467 8.306504 8.277402 8.240757 41 H 5.999216 6.448045 6.267617 6.160352 5.941907 42 H 4.300920 5.232552 5.251343 4.240197 2.941513 43 H 4.683033 5.874430 6.284338 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889918 2.424587 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025040 2.507843 1.399269 27 C 7.282344 5.975593 4.407406 3.777098 2.419864 28 C 7.446221 6.306976 5.212707 4.269676 2.795215 29 C 6.476428 5.511644 4.953710 3.761970 2.419841 30 C 5.118059 4.127550 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623067 5.703596 4.229146 32 H 6.338134 7.345648 9.049407 9.481284 10.915268 33 H 5.014026 6.460823 8.788447 8.611795 9.788555 34 H 2.958760 3.085242 4.333428 4.716021 6.054146 35 H 4.906558 5.345621 6.812956 6.394526 7.102597 36 H 1.084779 2.124170 4.474049 3.904579 4.934756 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307112 4.853243 2.725608 2.737187 2.160209 39 H 8.228349 6.870163 5.066404 4.650823 3.402214 40 H 6.929792 6.143202 5.894755 4.629099 3.402293 41 H 4.454525 3.723691 4.037670 2.672582 2.142902 42 H 2.760806 4.149637 6.477903 6.206920 7.349207 43 H 3.054664 4.068437 6.032755 6.077621 7.347049 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929152 13.251449 13.649171 12.782017 11.406991 33 H 11.075721 12.195972 12.177662 11.026475 9.778897 34 H 6.963873 8.241727 8.708388 8.008038 6.685915 35 H 8.175171 9.033855 8.953258 7.990024 7.009662 36 H 6.265372 7.323526 7.298481 6.199000 4.910468 37 H 2.912972 4.248713 5.290386 5.314741 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397007 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083873 2.145908 41 H 3.386285 3.865441 3.390985 2.144413 1.082550 42 H 8.628811 9.735897 9.743113 8.636450 7.371684 43 H 8.471489 9.675026 9.898407 8.962392 7.650849 31 32 33 34 35 31 C 0.000000 32 H 15.060609 0.000000 33 H 13.464602 4.165145 0.000000 34 H 10.099735 5.614538 6.077602 0.000000 35 H 10.073768 8.081515 6.992019 4.187408 0.000000 36 H 8.612412 6.909135 4.890157 3.967739 5.156859 37 H 6.630014 9.733926 9.761047 5.041219 7.628336 38 H 4.579614 11.774443 11.296489 6.840826 8.508453 39 H 2.672859 14.056273 13.178022 9.011603 9.923371 40 H 2.673562 13.262160 11.200387 8.629417 8.180673 41 H 4.594748 10.787893 8.889023 6.301242 6.372930 42 H 11.045039 5.197813 2.576431 4.786309 6.235079 43 H 11.252547 4.795474 3.548604 4.771521 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544998 0.000000 38 H 6.629238 2.244676 0.000000 39 H 8.327348 4.695983 2.451710 0.000000 40 H 6.507751 6.336549 4.950243 4.296534 0.000000 41 H 4.091416 4.788405 4.289006 4.949190 2.476573 42 H 2.498791 7.480618 8.879403 10.712768 8.882935 43 H 3.189335 6.905929 8.535970 10.559256 9.376714 41 42 43 41 H 0.000000 42 H 6.533400 0.000000 43 H 6.995713 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194850 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968958728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000035 0.000030 -0.000020 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1263 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2470 2412. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001148 -0.000000081 -0.000000445 2 9 0.000000860 0.000002077 -0.000000312 3 9 0.000001803 -0.000000076 0.000000331 4 8 -0.000000376 0.000000158 -0.000000385 5 1 -0.000000539 -0.000000043 -0.000000052 6 7 0.000000756 -0.000000351 0.000000362 7 7 -0.000000065 -0.000000452 -0.000000099 8 7 0.000000340 -0.000000744 0.000000747 9 7 -0.000000260 -0.000000112 -0.000000016 10 7 -0.000000475 -0.000000165 0.000000069 11 6 0.000000257 -0.000000095 0.000000399 12 6 0.000000745 -0.000000776 -0.000000131 13 6 0.000000098 -0.000000802 0.000000335 14 6 -0.000000536 -0.000000859 0.000000225 15 6 0.000000893 0.000000350 0.000000137 16 6 0.000000164 0.000000995 -0.000000181 17 6 0.000000477 0.000001146 -0.000000300 18 6 0.000001656 0.000001518 0.000000181 19 6 0.000001152 0.000000987 0.000000284 20 6 0.000000575 -0.000000209 0.000000606 21 6 0.000000281 -0.000000171 -0.000000107 22 6 -0.000000335 -0.000000200 0.000000060 23 6 -0.000001048 0.000000160 -0.000000780 24 6 -0.000000733 0.000000098 -0.000000113 25 6 -0.000000621 0.000000004 -0.000000221 26 6 -0.000001080 0.000000094 -0.000000617 27 6 -0.000001130 0.000000175 -0.000000177 28 6 -0.000000593 -0.000000147 -0.000000027 29 6 -0.000000064 -0.000000222 0.000000188 30 6 -0.000000136 -0.000000462 -0.000000020 31 6 -0.000000386 -0.000000333 -0.000000355 32 1 -0.000000012 0.000000029 0.000000043 33 1 0.000001237 -0.000000830 0.000000883 34 1 -0.000000170 0.000000875 -0.000000393 35 1 0.000001658 0.000001439 0.000000019 36 1 0.000000361 -0.000000585 0.000000478 37 1 -0.000001653 0.000000338 -0.000000669 38 1 -0.000001589 0.000000247 -0.000000668 39 1 -0.000001450 0.000000203 -0.000000598 40 1 0.000000360 -0.000000511 0.000000293 41 1 0.000000281 -0.000000398 0.000000151 42 1 0.000000572 -0.000000992 0.000000542 43 1 -0.000000126 -0.000001275 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000097 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 155 DE= 3.14D-11 DEPred=-4.20D-11 R=-7.47D-01 Trust test=-7.47D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00295 0.00408 0.00521 0.00932 Eigenvalues --- 0.01148 0.01541 0.01547 0.01609 0.01829 Eigenvalues --- 0.01891 0.01976 0.02025 0.02073 0.02121 Eigenvalues --- 0.02148 0.02174 0.02185 0.02216 0.02216 Eigenvalues --- 0.02234 0.02242 0.02283 0.02362 0.02451 Eigenvalues --- 0.02485 0.02540 0.02600 0.02623 0.02847 Eigenvalues --- 0.03613 0.03797 0.04504 0.05288 0.05708 Eigenvalues --- 0.05861 0.05976 0.06628 0.06658 0.07507 Eigenvalues --- 0.08341 0.08500 0.09250 0.10703 0.12619 Eigenvalues --- 0.13249 0.14436 0.15804 0.15881 0.15941 Eigenvalues --- 0.16001 0.16010 0.16022 0.16045 0.16081 Eigenvalues --- 0.16959 0.17676 0.19874 0.20553 0.21167 Eigenvalues --- 0.22060 0.22524 0.22888 0.23025 0.24010 Eigenvalues --- 0.24111 0.24342 0.24472 0.24849 0.25017 Eigenvalues --- 0.25688 0.25919 0.26366 0.27225 0.28851 Eigenvalues --- 0.29843 0.30043 0.30912 0.31991 0.32573 Eigenvalues --- 0.33324 0.34322 0.34493 0.34966 0.35012 Eigenvalues --- 0.35242 0.35373 0.35394 0.35472 0.35488 Eigenvalues --- 0.35491 0.35679 0.35787 0.35873 0.36016 Eigenvalues --- 0.36190 0.36410 0.36860 0.41117 0.42690 Eigenvalues --- 0.42819 0.44154 0.45382 0.46215 0.46680 Eigenvalues --- 0.46894 0.47700 0.48429 0.49593 0.50056 Eigenvalues --- 0.51711 0.52040 0.52445 0.52921 0.53353 Eigenvalues --- 0.55259 0.56413 0.57021 0.59498 0.60751 Eigenvalues --- 0.65014 0.67739 1.34465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-9.95968546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25395345D-03 Quartic linear search produced a step of -0.75371. Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51541 0.00000 -0.00000 0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 -0.00000 0.00000 2.57974 R35 2.03997 0.00000 -0.00000 0.00000 -0.00000 2.03997 R36 2.78657 0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 -0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 0.00000 2.64052 R44 2.70974 -0.00000 -0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 -0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 -0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 -0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A6 2.09485 0.00000 -0.00000 0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 -0.00000 0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 -0.00000 0.00000 2.21152 A14 2.14511 -0.00000 -0.00000 0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 -0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 -0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 -0.00000 0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 -0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 -0.00000 0.00000 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0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 -0.00000 0.00000 0.00000 2.09070 A65 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A66 2.09314 -0.00000 -0.00000 0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 -0.00000 0.00000 2.09593 A70 2.09090 0.00000 -0.00000 0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 -0.00000 0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 -0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 -0.00000 0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 -0.00000 0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12701 0.00000 0.00000 -0.00000 -0.00000 3.12701 D3 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0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.317082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709353 5.285930 7.306057 2 9 0 -1.132021 7.888780 3.767528 3 9 0 3.824123 9.716025 3.925533 4 8 0 3.137194 5.681921 4.877137 5 1 0 3.382467 5.430045 3.960824 6 7 0 5.340643 7.387214 0.974995 7 7 0 4.515207 5.989799 2.530330 8 7 0 5.004573 7.109602 3.115725 9 7 0 2.011228 7.549458 8.469797 10 7 0 -0.426758 9.364337 15.448257 11 6 0 4.736979 6.207069 1.248173 12 6 0 5.486758 7.928391 2.170739 13 6 0 4.929779 7.268099 4.558639 14 6 0 3.523753 6.994316 5.055540 15 6 0 2.376771 8.047395 4.913043 16 6 0 1.038655 7.524832 4.553918 17 6 0 0.082883 8.355074 4.103161 18 6 0 0.275935 9.786767 4.206039 19 6 0 1.551927 10.216180 4.186384 20 6 0 2.586363 9.399778 4.374142 21 6 0 3.027486 7.622828 6.287174 22 6 0 2.277765 6.933948 7.357449 23 6 0 1.070710 5.488957 8.885074 24 6 0 1.324052 6.746129 9.352991 25 6 0 0.940341 7.292938 10.667591 26 6 0 0.255333 6.518264 11.610245 27 6 0 -0.098452 7.045798 12.839128 28 6 0 0.231072 8.369214 13.147872 29 6 0 0.915451 9.152985 12.215246 30 6 0 1.264223 8.615027 10.988340 31 6 0 -0.133023 8.920117 14.420704 32 1 0 4.453385 5.489534 0.491668 33 1 0 5.923045 8.890418 2.394960 34 1 0 0.834122 6.469447 4.670659 35 1 0 -0.580753 10.405319 4.467118 36 1 0 3.631568 8.428658 6.690248 37 1 0 0.555362 4.676021 9.373836 38 1 0 -0.006990 5.490370 11.388572 39 1 0 -0.628913 6.437786 13.562623 40 1 0 1.170611 10.178765 12.454928 41 1 0 1.794179 9.215691 10.260146 42 1 0 5.267059 8.269164 4.807783 43 1 0 5.591556 6.537606 5.030683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231580 0.000000 3 F 5.960364 5.284615 0.000000 4 O 2.845205 4.932307 4.201359 0.000000 5 H 3.743083 5.144254 4.308820 0.981443 0.000000 6 N 7.594999 7.067191 4.053254 4.794781 4.071871 7 N 5.583531 6.085062 4.038435 2.738834 1.908595 8 N 5.634105 6.220109 2.973667 2.937337 2.483210 9 N 2.563002 5.666259 5.350788 4.202701 5.167499 10 N 9.353705 11.794664 12.286857 11.747788 12.725957 11 C 6.834689 6.604579 4.507142 4.000558 3.130006 12 C 6.900933 6.808784 3.006542 4.229854 3.724805 13 C 4.674232 6.144634 2.759646 2.414697 2.475883 14 C 3.357895 4.912767 2.962236 1.379723 1.914499 15 C 3.714519 3.694453 2.419573 2.484954 2.961194 16 C 3.610649 2.337243 3.599309 2.811522 3.198960 17 C 4.724785 1.343901 3.985049 4.132021 4.411724 18 C 5.649986 2.403537 3.559961 5.048458 5.356463 19 C 5.836481 3.577123 2.341169 4.852805 5.129215 20 C 5.127282 4.059246 1.353998 3.791949 4.069815 21 C 2.869963 4.870405 3.254759 2.401533 3.216553 22 C 1.744046 5.042408 4.680729 2.908288 3.875455 23 C 1.715336 6.066337 7.074350 4.513441 5.440214 24 C 2.543733 6.207684 6.672926 4.945027 5.919849 25 C 3.989908 7.229148 7.722881 6.399288 7.376657 26 C 4.707319 8.081539 9.056309 7.371522 8.335277 27 C 6.081132 9.169123 10.097964 8.701889 9.672215 28 C 6.768956 9.491033 9.988766 9.169087 10.147505 29 C 6.299566 8.783752 8.803223 8.416191 9.385198 30 C 4.983998 7.642614 7.592663 7.032633 8.001066 31 C 8.198772 10.749503 11.244603 10.595277 11.573606 32 H 7.348949 6.905389 5.481845 4.582762 3.631176 33 H 7.407186 7.256803 2.725758 4.921038 4.569534 34 H 3.018620 2.587638 4.476113 2.442738 2.842233 35 H 6.285882 2.669512 4.491255 6.025092 6.380972 36 H 3.735086 5.614761 3.055821 3.328113 4.062448 37 H 2.445280 6.678306 8.109898 5.281855 6.153192 38 H 4.433346 8.068357 9.393112 7.233352 8.164773 39 H 6.777823 9.914757 11.110801 9.496977 10.454725 40 H 7.123268 9.274539 8.944598 9.028398 9.979602 41 H 4.916997 7.244131 6.670707 6.577842 7.518992 42 H 5.272412 6.494232 2.225722 3.351859 3.511356 43 H 4.670708 6.973358 3.800990 2.603779 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631721 6.149770 0.000000 10 N 15.705007 14.236691 13.662889 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320616 2.198035 1.340118 7.204237 14.605619 13 C 3.609086 2.433097 1.453518 4.888175 12.315457 14 C 4.484005 2.892874 2.443153 3.775324 11.368031 15 C 4.972786 3.805777 3.318909 3.609995 10.981113 16 C 5.597743 4.305537 4.239024 4.034924 11.145306 17 C 6.194047 5.264392 5.171969 4.840975 11.401296 18 C 6.469062 5.932655 5.542203 5.118244 11.272076 19 C 5.715806 5.420872 4.766331 5.066556 11.466064 20 C 4.815670 4.329901 3.560374 4.530877 11.476767 21 C 5.798746 4.358208 3.772315 2.408735 9.944350 22 C 7.093828 5.403577 5.045647 1.298928 8.870311 23 C 9.187222 7.245562 7.168483 2.302758 7.767648 24 C 9.313153 7.569954 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578010 2.458231 5.386504 26 C 11.820490 10.043439 9.749966 3.742852 4.826564 27 C 13.055955 11.343381 10.981325 4.878061 3.505847 28 C 13.238239 11.693914 11.181096 5.072016 2.591289 29 C 12.208338 10.805628 10.183202 4.219054 3.506930 30 C 10.880800 9.433910 8.845032 2.834874 4.828224 31 C 14.597873 13.098618 12.548920 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227061 2.129413 7.348750 14.523538 34 H 5.899912 4.285027 4.496697 4.121341 11.230620 35 H 7.507784 7.015467 6.624491 5.558394 11.031445 36 H 6.055548 4.902425 4.049971 2.562282 9.697847 37 H 10.039423 8.014983 8.054920 3.345665 7.735856 38 H 11.859080 9.958321 9.807022 4.102718 5.627154 39 H 13.963718 12.180894 11.888027 5.843205 3.487289 40 H 12.528799 11.279690 10.551765 4.847800 3.489255 41 H 10.106175 8.806840 8.110795 2.455360 5.645454 42 H 3.933639 3.308713 2.067981 4.952651 12.117699 43 H 4.151313 2.776758 2.082976 5.066566 12.358655 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731665 4.148062 2.692723 1.563602 0.000000 16 C 5.132450 5.062412 3.899587 2.590132 1.480741 17 C 5.867323 5.754839 4.988124 3.820769 2.452039 18 C 6.439264 5.894801 5.303422 4.366665 2.817584 19 C 5.903440 4.977921 4.498850 3.876073 2.431467 20 C 4.958852 3.928391 3.173278 2.670066 1.470810 21 C 5.506203 4.804834 2.594684 1.469092 1.578583 22 C 6.625657 6.179686 3.870164 2.618190 2.687878 23 C 8.501733 8.398489 6.064305 4.790497 4.901880 24 C 8.810603 8.385142 6.021589 4.834084 4.744960 25 C 10.213667 9.657650 7.296268 6.185330 5.978909 26 C 11.294004 10.883958 8.493400 7.339847 7.189663 27 C 12.587100 12.074273 9.690151 8.585294 8.363776 28 C 12.906622 12.178424 9.852169 8.844091 8.515868 29 C 11.981618 11.103540 8.848235 7.919879 7.528609 30 C 10.617398 9.800579 7.522737 6.552122 6.202354 31 C 14.303604 13.513960 11.208098 10.236553 9.871997 32 H 1.080547 3.136106 4.464358 4.894640 5.513940 33 H 3.149958 1.079869 2.880973 4.053454 4.430293 34 H 5.197552 5.479520 4.174302 2.767261 2.220008 35 H 7.501012 6.944294 6.341648 5.369186 3.808622 36 H 5.981101 4.911004 2.752455 2.177437 2.208696 37 H 9.265874 9.315642 7.002893 5.730054 5.880677 38 H 11.218136 11.004257 8.612781 7.405086 7.358884 39 H 13.434720 13.015313 10.614152 9.482871 9.297323 40 H 12.413086 11.377955 9.217088 8.392196 7.929539 41 H 9.946232 8.985032 6.792076 5.917252 5.504166 42 H 4.147776 2.668033 1.085340 2.173876 2.900694 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639929 3.738554 4.072443 3.649120 2.647987 22 C 3.121590 4.174625 4.698647 4.621206 3.882740 23 C 4.785888 5.661900 6.402827 6.682506 6.159564 24 C 4.870208 5.629380 6.069196 6.227922 5.781368 25 C 6.118859 6.704857 6.957892 7.136205 6.837811 26 C 7.170671 7.730454 8.093565 8.394609 8.130068 27 C 8.376586 8.835395 9.065500 9.361894 9.187243 28 C 8.673017 9.045936 9.053610 9.244686 9.142636 29 C 7.833390 8.193641 8.059656 8.123922 8.020958 30 C 6.530022 6.990624 6.953365 6.993788 6.790545 31 C 10.033599 10.335259 10.259518 10.452758 10.419143 32 H 5.683722 6.352597 7.050805 6.664126 5.818022 33 H 5.512095 6.108358 5.997775 4.906478 3.912807 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392221 4.390447 3.713419 2.720271 37 H 5.619689 6.445051 7.273509 7.654813 7.171874 38 H 7.207281 7.828909 8.374238 8.754143 8.438672 39 H 9.226008 9.678020 9.978983 10.341479 10.175440 40 H 8.335870 8.617483 8.306520 8.277417 8.240769 41 H 5.999238 6.448075 6.267648 6.160378 5.941926 42 H 4.300916 5.232548 5.251336 4.240191 2.941507 43 H 4.683036 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476427 5.511644 4.953711 3.761970 2.419841 30 C 5.118058 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345652 9.049406 9.481286 10.915271 33 H 5.014018 6.460815 8.788439 8.611789 9.788549 34 H 2.958759 3.085240 4.333430 4.716017 6.054139 35 H 4.906552 5.345611 6.812949 6.394506 7.102570 36 H 1.084779 2.124170 4.474046 3.904579 4.934756 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143201 5.894755 4.629099 3.402293 41 H 4.454522 3.723689 4.037669 2.672581 2.142902 42 H 2.760803 4.149636 6.477900 6.206920 7.349207 43 H 3.054657 4.068432 6.032747 6.077616 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929152 13.251450 13.649175 12.782023 11.406997 33 H 11.075719 12.195970 12.177657 11.026466 9.778887 34 H 6.963851 8.241708 8.708382 8.008044 6.685925 35 H 8.175114 9.033800 8.953227 7.990022 7.009666 36 H 6.265376 7.323529 7.298480 6.198995 4.910463 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628820 9.735904 9.743113 8.636442 7.371675 43 H 8.471498 9.675033 9.898400 8.962372 7.650828 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464596 4.165145 0.000000 34 H 10.099728 5.614558 6.077586 0.000000 35 H 10.073736 8.081565 6.992007 4.187409 0.000000 36 H 8.612411 6.909141 4.890152 3.967739 5.156854 37 H 6.630015 9.733924 9.761038 5.041225 7.628335 38 H 4.579614 11.774441 11.296491 6.840790 8.508375 39 H 2.672859 14.056273 13.178022 9.011576 9.923299 40 H 2.673562 13.262167 11.200376 8.629433 8.180691 41 H 4.594748 10.787900 8.889010 6.301264 6.372966 42 H 11.045038 5.197813 2.576430 4.786305 6.235071 43 H 11.252540 4.795471 3.548612 4.771524 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544995 0.000000 38 H 6.629245 2.244676 0.000000 39 H 8.327353 4.695984 2.451710 0.000000 40 H 6.507743 6.336550 4.950243 4.296534 0.000000 41 H 4.091405 4.788405 4.289005 4.949190 2.476574 42 H 2.498788 7.480615 8.879418 10.712780 8.882921 43 H 3.189324 6.905919 8.535993 10.559271 9.376684 41 42 43 41 H 0.000000 42 H 6.533381 0.000000 43 H 6.995677 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965577333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000026 0.000022 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000026 -0.000021 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1949 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3184 1138. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001101 0.000000096 -0.000000436 2 9 0.000000711 0.000002011 -0.000000371 3 9 0.000001704 -0.000000165 0.000000515 4 8 -0.000000566 -0.000000214 0.000000055 5 1 -0.000000549 -0.000000063 -0.000000337 6 7 0.000000666 -0.000000524 0.000000565 7 7 -0.000000156 -0.000000486 0.000000042 8 7 0.000000184 -0.000000655 0.000000437 9 7 -0.000000158 -0.000000210 0.000000138 10 7 -0.000000461 -0.000000157 0.000000113 11 6 0.000000309 -0.000000013 0.000000094 12 6 0.000000933 -0.000000658 0.000000214 13 6 0.000000270 -0.000000967 0.000000362 14 6 0.000000071 0.000000026 0.000000065 15 6 0.000000443 -0.000000145 0.000000062 16 6 0.000000337 0.000000808 -0.000000173 17 6 0.000000546 0.000001528 -0.000000281 18 6 0.000001555 0.000001366 0.000000150 19 6 0.000001248 0.000000494 0.000000356 20 6 0.000000852 0.000000425 0.000000386 21 6 0.000000074 -0.000000321 0.000000113 22 6 -0.000000334 -0.000000118 -0.000000072 23 6 -0.000001313 0.000000178 -0.000000503 24 6 -0.000000659 -0.000000020 -0.000000331 25 6 -0.000000704 -0.000000103 -0.000000239 26 6 -0.000001093 0.000000061 -0.000000350 27 6 -0.000001113 0.000000050 -0.000000482 28 6 -0.000000539 -0.000000088 -0.000000072 29 6 -0.000000013 -0.000000399 0.000000096 30 6 -0.000000181 -0.000000142 0.000000047 31 6 -0.000000396 -0.000000316 -0.000000394 32 1 -0.000000010 0.000000021 0.000000036 33 1 0.000001199 -0.000000872 0.000000743 34 1 -0.000000186 0.000000910 -0.000000312 35 1 0.000001636 0.000001548 0.000000029 36 1 0.000000413 -0.000000573 0.000000321 37 1 -0.000001651 0.000000338 -0.000000709 38 1 -0.000001595 0.000000261 -0.000000671 39 1 -0.000001491 0.000000178 -0.000000604 40 1 0.000000417 -0.000000473 0.000000297 41 1 0.000000300 -0.000000415 0.000000234 42 1 0.000000591 -0.000000984 0.000000573 43 1 -0.000000189 -0.000001218 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000084 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -5.05D-11 DEPred=-1.32D-11 R= 3.83D+00 Trust test= 3.83D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00225 0.00295 0.00408 0.00521 0.00932 Eigenvalues --- 0.01148 0.01541 0.01547 0.01609 0.01829 Eigenvalues --- 0.01891 0.01976 0.02025 0.02073 0.02121 Eigenvalues --- 0.02148 0.02174 0.02185 0.02216 0.02216 Eigenvalues --- 0.02234 0.02242 0.02283 0.02362 0.02451 Eigenvalues --- 0.02485 0.02540 0.02600 0.02623 0.02847 Eigenvalues --- 0.03613 0.03797 0.04504 0.05288 0.05708 Eigenvalues --- 0.05861 0.05976 0.06628 0.06658 0.07507 Eigenvalues --- 0.08341 0.08500 0.09250 0.10703 0.12619 Eigenvalues --- 0.13249 0.14436 0.15804 0.15881 0.15941 Eigenvalues --- 0.16001 0.16010 0.16022 0.16045 0.16081 Eigenvalues --- 0.16959 0.17676 0.19874 0.20553 0.21167 Eigenvalues --- 0.22060 0.22524 0.22888 0.23025 0.24010 Eigenvalues --- 0.24111 0.24342 0.24472 0.24849 0.25017 Eigenvalues --- 0.25688 0.25919 0.26366 0.27225 0.28851 Eigenvalues --- 0.29843 0.30043 0.30912 0.31991 0.32573 Eigenvalues --- 0.33324 0.34322 0.34493 0.34966 0.35012 Eigenvalues --- 0.35242 0.35373 0.35394 0.35472 0.35488 Eigenvalues --- 0.35491 0.35679 0.35787 0.35873 0.36016 Eigenvalues --- 0.36190 0.36410 0.36860 0.41117 0.42690 Eigenvalues --- 0.42819 0.44154 0.45382 0.46215 0.46680 Eigenvalues --- 0.46894 0.47700 0.48429 0.49593 0.50056 Eigenvalues --- 0.51711 0.52040 0.52445 0.52921 0.53353 Eigenvalues --- 0.55259 0.56413 0.57021 0.59498 0.60751 Eigenvalues --- 0.65014 0.67739 1.34465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.33236559D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25395332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 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2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 0.00000 0.00000 -0.00000 -0.00000 2.12796 A25 2.10688 -0.00000 0.00000 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2.10110 A63 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12701 0.00000 0.00000 0.00001 0.00001 3.12702 D3 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 -0.00000 0.00000 0.00000 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-0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.016665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709336 5.285938 7.306053 2 9 0 -1.132022 7.888736 3.767510 3 9 0 3.824104 9.716029 3.925530 4 8 0 3.137210 5.681920 4.877145 5 1 0 3.382481 5.430046 3.960831 6 7 0 5.340651 7.387228 0.975000 7 7 0 4.515217 5.989811 2.530335 8 7 0 5.004577 7.109617 3.115730 9 7 0 2.011228 7.549460 8.469799 10 7 0 -0.426725 9.364334 15.448271 11 6 0 4.736991 6.207081 1.248179 12 6 0 5.486760 7.928407 2.170743 13 6 0 4.929781 7.268114 4.558644 14 6 0 3.523756 6.994320 5.055543 15 6 0 2.376764 8.047386 4.913037 16 6 0 1.038655 7.524809 4.553908 17 6 0 0.082876 8.355041 4.103146 18 6 0 0.275914 9.786737 4.206021 19 6 0 1.551902 10.216162 4.186371 20 6 0 2.586345 9.399770 4.374134 21 6 0 3.027478 7.622832 6.287173 22 6 0 2.277760 6.933951 7.357449 23 6 0 1.070693 5.488966 8.885069 24 6 0 1.324046 6.746133 9.352991 25 6 0 0.940340 7.292942 10.667592 26 6 0 0.255285 6.518285 11.610227 27 6 0 -0.098492 7.045817 12.839113 28 6 0 0.231088 8.369215 13.147880 29 6 0 0.915512 9.152968 12.215273 30 6 0 1.264276 8.615013 10.988364 31 6 0 -0.132999 8.920115 14.420715 32 1 0 4.453403 5.489542 0.491674 33 1 0 5.923043 8.890436 2.394965 34 1 0 0.834131 6.469423 4.670653 35 1 0 -0.580781 10.405281 4.467095 36 1 0 3.631551 8.428670 6.690246 37 1 0 0.555341 4.676031 9.373830 38 1 0 -0.007084 5.490407 11.388535 39 1 0 -0.628990 6.437819 13.562593 40 1 0 1.170715 10.178734 12.454973 41 1 0 1.794267 9.215663 10.260185 42 1 0 5.267052 8.269182 4.807788 43 1 0 5.591562 6.537626 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231555 0.000000 3 F 5.960360 5.284615 0.000000 4 O 2.845210 4.932309 4.201360 0.000000 5 H 3.743086 5.144246 4.308819 0.981443 0.000000 6 N 7.595005 7.067186 4.053253 4.794785 4.071876 7 N 5.583537 6.085049 4.038429 2.738835 1.908597 8 N 5.634113 6.220103 2.973663 2.937339 2.483213 9 N 2.563002 5.666274 5.350787 4.202702 5.167499 10 N 9.353705 11.794703 12.286855 11.747787 12.725956 11 C 6.834694 6.604567 4.507138 4.000561 3.130010 12 C 6.900941 6.808783 3.006542 4.229858 3.724810 13 C 4.674243 6.144633 2.759646 2.414697 2.475885 14 C 3.357899 4.912767 2.962235 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961187 16 C 3.610631 2.337243 3.599310 2.811522 3.198952 17 C 4.724763 1.343901 3.985050 4.132022 4.411716 18 C 5.649963 2.403536 3.559962 5.048459 5.356456 19 C 5.836464 3.577123 2.341170 4.852805 5.129210 20 C 5.127271 4.059246 1.353999 3.791949 4.069811 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042409 4.680727 2.908289 3.875456 23 C 1.715336 6.066322 7.074346 4.513445 5.440218 24 C 2.543732 6.207689 6.672923 4.945028 5.919851 25 C 3.989908 7.229163 7.722878 6.399289 7.376658 26 C 4.707320 8.081521 9.056302 7.371525 8.335279 27 C 6.081132 9.169116 10.097958 8.701891 9.672217 28 C 6.768955 9.491063 9.988764 9.169087 10.147505 29 C 6.299565 8.783814 8.803226 8.416189 9.385196 30 C 4.983998 7.642673 7.592666 7.032631 8.001064 31 C 8.198771 10.749538 11.244601 10.595276 11.573606 32 H 7.348953 6.905375 5.481840 4.582764 3.631179 33 H 7.407194 7.256806 2.725762 4.921042 4.569539 34 H 3.018602 2.587639 4.476115 2.442739 2.842225 35 H 6.285857 2.669510 4.491256 6.025092 6.380964 36 H 3.735090 5.614761 3.055818 3.328113 4.062448 37 H 2.445280 6.678286 8.109894 5.281860 6.153197 38 H 4.433347 8.068302 9.393100 7.233357 8.164777 39 H 6.777823 9.914729 11.110791 9.496981 10.454728 40 H 7.123268 9.274627 8.944606 9.028395 9.979599 41 H 4.916996 7.244220 6.670717 6.577837 7.518988 42 H 5.272421 6.494233 2.225723 3.351859 3.511358 43 H 4.670727 6.973357 3.800990 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631719 6.149768 0.000000 10 N 15.705004 14.236688 13.662883 7.611600 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436154 12 C 1.320615 2.198035 1.340119 7.204237 14.605614 13 C 3.609086 2.433096 1.453518 4.888174 12.315449 14 C 4.484006 2.892872 2.443153 3.775323 11.368029 15 C 4.972783 3.805767 3.318904 3.610001 10.981123 16 C 5.597739 4.305526 4.239018 4.034936 11.145328 17 C 6.194042 5.264379 5.171963 4.840988 11.401326 18 C 6.469057 5.932643 5.542197 5.118254 11.272103 19 C 5.715802 5.420861 4.766325 5.066561 11.466079 20 C 4.815666 4.329892 3.560369 4.530880 11.476775 21 C 5.798746 4.358206 3.772315 2.408735 9.944348 22 C 7.093829 5.403577 5.045648 1.298928 8.870310 23 C 9.187227 7.245567 7.168489 2.302758 7.767648 24 C 9.313154 7.569956 7.251334 1.377527 6.860949 25 C 10.645091 8.982920 8.578010 2.458231 5.386504 26 C 11.820493 10.043443 9.749970 3.742852 4.826564 27 C 13.055957 11.343384 10.981327 4.878061 3.505847 28 C 13.238237 11.693912 11.181092 5.072015 2.591290 29 C 12.208334 10.805622 10.183193 4.219053 3.506930 30 C 10.880797 9.433905 8.845023 2.834873 4.828224 31 C 14.597870 13.098615 12.548914 6.472233 1.157359 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348750 14.523531 34 H 5.899910 4.285018 4.496693 4.121353 11.230642 35 H 7.507778 7.015455 6.624485 5.558405 11.031480 36 H 6.055547 4.902424 4.049970 2.562278 9.697839 37 H 10.039429 8.014990 8.054928 3.345665 7.735856 38 H 11.859085 9.958329 9.807032 4.102719 5.627154 39 H 13.963720 12.180899 11.888033 5.843205 3.487289 40 H 12.528793 11.279681 10.551750 4.847799 3.489254 41 H 10.106170 8.806831 8.110780 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117687 43 H 4.151312 2.776759 2.082977 5.066565 12.358644 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612198 1.516172 0.000000 15 C 4.731657 4.148061 2.692723 1.563601 0.000000 16 C 5.132441 5.062411 3.899586 2.590132 1.480741 17 C 5.867313 5.754838 4.988123 3.820769 2.452039 18 C 6.439253 5.894800 5.303421 4.366664 2.817584 19 C 5.903432 4.977921 4.498849 3.876072 2.431467 20 C 4.958845 3.928390 3.173278 2.670065 1.470810 21 C 5.506201 4.804835 2.594686 1.469092 1.578584 22 C 6.625658 6.179688 3.870167 2.618191 2.687879 23 C 8.501737 8.398494 6.064313 4.790500 4.901875 24 C 8.810605 8.385144 6.021591 4.834085 4.744962 25 C 10.213668 9.657650 7.296267 6.185330 5.978914 26 C 11.294007 10.883962 8.493408 7.339850 7.189658 27 C 12.587102 12.074275 9.690155 8.585295 8.363774 28 C 12.906621 12.178421 9.852163 8.844089 8.515876 29 C 11.981616 11.103533 8.848220 7.919876 7.528627 30 C 10.617396 9.800573 7.522723 6.552119 6.202373 31 C 14.303603 13.513955 11.208090 10.236551 9.872006 32 H 1.080547 3.136106 4.464358 4.894639 5.513931 33 H 3.149958 1.079869 2.880973 4.053456 4.430295 34 H 5.197545 5.479521 4.174303 2.767263 2.220008 35 H 7.501000 6.944292 6.341647 5.369185 3.808622 36 H 5.981099 4.911005 2.752457 2.177437 2.208696 37 H 9.265880 9.315649 7.002902 5.730058 5.880672 38 H 11.218141 11.004265 8.612798 7.405091 7.358869 39 H 13.434723 13.015318 10.614161 9.482874 9.297316 40 H 12.413082 11.377944 9.217066 8.392190 7.929565 41 H 9.946228 8.985021 6.792052 5.917246 5.504195 42 H 4.147776 2.668034 1.085340 2.173876 2.900696 43 H 3.891906 3.181909 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738554 4.072442 3.649118 2.647985 22 C 3.121592 4.174626 4.698645 4.621203 3.882738 23 C 4.785879 5.661887 6.402812 6.682493 6.159556 24 C 4.870213 5.629383 6.069196 6.227919 5.781366 25 C 6.118869 6.704868 6.957900 7.136207 6.837812 26 C 7.170662 7.730438 8.093544 8.394590 8.130057 27 C 8.376583 8.835388 9.065488 9.361881 9.187236 28 C 8.673035 9.045960 9.053630 9.244696 9.142641 29 C 7.833426 8.193691 8.059706 8.123955 8.020975 30 C 6.530058 6.990673 6.953413 6.993819 6.790563 31 C 10.033619 10.335286 10.259542 10.452771 10.419149 32 H 5.683710 6.352583 7.050792 6.664115 5.818013 33 H 5.512098 6.108361 5.997778 4.906482 3.912810 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392220 4.390445 3.713416 2.720269 37 H 5.619678 6.445033 7.273489 7.654797 7.171865 38 H 7.207252 7.828864 8.374189 8.754106 8.438650 39 H 9.225995 9.677997 9.978954 10.341455 10.175426 40 H 8.335921 8.617556 8.306596 8.277468 8.240798 41 H 5.999294 6.448151 6.267728 6.160435 5.941959 42 H 4.300917 5.232549 5.251338 4.240192 2.941508 43 H 4.683035 5.874432 6.284338 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889918 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821907 7.723103 6.623067 5.703595 4.229146 32 H 6.338138 7.345652 9.049409 9.481288 10.915272 33 H 5.014021 6.460818 8.788445 8.611790 9.788548 34 H 2.958761 3.085243 4.333424 4.716023 6.054151 35 H 4.906551 5.345609 6.812930 6.394506 7.102580 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477906 6.206919 7.349203 43 H 3.054661 4.068436 6.032761 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717309 2.452681 1.433931 2.453073 3.718400 32 H 11.929154 13.251452 13.649176 12.782023 11.406997 33 H 11.075723 12.195972 12.177652 11.026456 9.778879 34 H 6.963845 8.241708 8.708401 8.008079 6.685959 35 H 8.175089 9.033786 8.953252 7.990084 7.009725 36 H 6.265378 7.323528 7.298474 6.198984 4.910451 37 H 2.912972 4.248713 5.290387 5.314742 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628825 9.735906 9.743104 8.636424 7.371657 43 H 8.471514 9.675043 9.898394 8.962350 7.650806 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099749 5.614549 6.077589 0.000000 35 H 10.073767 8.081550 6.992010 4.187408 0.000000 36 H 8.612404 6.909139 4.890154 3.967740 5.156853 37 H 6.630015 9.733930 9.761045 5.041216 7.628311 38 H 4.579614 11.774443 11.296500 6.840764 8.508316 39 H 2.672858 14.056275 13.178026 9.011566 9.923264 40 H 2.673561 13.262167 11.200362 8.629480 8.180786 41 H 4.594748 10.787899 8.888996 6.301314 6.373063 42 H 11.045027 5.197813 2.576431 4.786306 6.235074 43 H 11.252530 4.795470 3.548610 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629251 2.244675 0.000000 39 H 8.327355 4.695984 2.451710 0.000000 40 H 6.507728 6.336550 4.950243 4.296533 0.000000 41 H 4.091386 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480622 8.879433 10.712787 8.882894 43 H 3.189329 6.905936 8.536025 10.559291 9.376650 41 42 43 41 H 0.000000 42 H 6.533353 0.000000 43 H 6.995639 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966372046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000027 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1166 219. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 0.000000183 -0.000000476 2 9 0.000000495 0.000001866 -0.000000423 3 9 0.000000998 -0.000000322 0.000000706 4 8 -0.000000504 -0.000000103 -0.000000345 5 1 -0.000000596 -0.000000095 0.000000020 6 7 0.000000750 -0.000000507 0.000000114 7 7 -0.000000002 -0.000000270 -0.000000045 8 7 0.000000327 -0.000000755 0.000000301 9 7 -0.000000195 -0.000000239 -0.000000161 10 7 -0.000000228 -0.000000571 -0.000000793 11 6 0.000000095 -0.000000312 0.000000292 12 6 0.000000814 -0.000000659 0.000000807 13 6 -0.000000002 -0.000000737 0.000000491 14 6 0.000000060 -0.000000503 0.000000102 15 6 0.000000551 0.000000537 0.000000280 16 6 0.000000147 0.000000946 -0.000000250 17 6 0.000000857 0.000001532 -0.000000160 18 6 0.000001238 0.000001036 0.000000048 19 6 0.000001587 0.000000849 0.000000262 20 6 0.000001538 0.000000204 0.000000252 21 6 0.000000154 -0.000000375 0.000000215 22 6 -0.000000364 -0.000000120 -0.000000153 23 6 -0.000001164 0.000000210 -0.000000546 24 6 -0.000000744 0.000000043 -0.000000154 25 6 -0.000000659 0.000000054 -0.000000176 26 6 -0.000001037 0.000000100 -0.000000563 27 6 -0.000001083 0.000000058 -0.000000372 28 6 -0.000000541 -0.000000297 -0.000000223 29 6 -0.000000038 -0.000000188 0.000000064 30 6 -0.000000184 -0.000000484 -0.000000082 31 6 -0.000000711 0.000000266 0.000000820 32 1 -0.000000010 0.000000052 -0.000000068 33 1 0.000001223 -0.000000877 0.000000740 34 1 -0.000000191 0.000000891 -0.000000403 35 1 0.000001612 0.000001655 0.000000126 36 1 0.000000365 -0.000000585 0.000000312 37 1 -0.000001639 0.000000240 -0.000000691 38 1 -0.000001527 0.000000181 -0.000000626 39 1 -0.000001450 0.000000139 -0.000000551 40 1 0.000000351 -0.000000446 0.000000285 41 1 0.000000259 -0.000000346 0.000000207 42 1 0.000000614 -0.000001019 0.000000535 43 1 -0.000000137 -0.000001230 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000812 RMS 0.000000084 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 157 DE= 1.50D-11 DEPred=-3.02D-11 R=-4.97D-01 Trust test=-4.97D-01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00203 0.00294 0.00417 0.00472 0.00934 Eigenvalues --- 0.01147 0.01541 0.01549 0.01603 0.01828 Eigenvalues --- 0.01891 0.01976 0.02028 0.02073 0.02121 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02218 Eigenvalues --- 0.02234 0.02242 0.02284 0.02358 0.02444 Eigenvalues --- 0.02485 0.02539 0.02600 0.02624 0.02864 Eigenvalues --- 0.03619 0.03782 0.04520 0.05266 0.05708 Eigenvalues --- 0.05861 0.05980 0.06628 0.06657 0.07507 Eigenvalues --- 0.08339 0.08514 0.09252 0.10696 0.12755 Eigenvalues --- 0.13248 0.14386 0.15803 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16026 0.16047 0.16091 Eigenvalues --- 0.16926 0.17680 0.19833 0.20600 0.21170 Eigenvalues --- 0.22062 0.22531 0.22889 0.23030 0.24009 Eigenvalues --- 0.24151 0.24338 0.24504 0.24877 0.25022 Eigenvalues --- 0.25691 0.25924 0.26422 0.27219 0.28851 Eigenvalues --- 0.29924 0.30022 0.31115 0.31989 0.32576 Eigenvalues --- 0.33328 0.34322 0.34529 0.34955 0.35020 Eigenvalues --- 0.35243 0.35375 0.35397 0.35472 0.35487 Eigenvalues --- 0.35494 0.35677 0.35794 0.35889 0.36024 Eigenvalues --- 0.36189 0.36421 0.36870 0.41131 0.42719 Eigenvalues --- 0.42868 0.44312 0.45432 0.46215 0.46698 Eigenvalues --- 0.46897 0.47691 0.48431 0.49637 0.50234 Eigenvalues --- 0.51804 0.52150 0.52431 0.52981 0.53354 Eigenvalues --- 0.55213 0.56419 0.57022 0.59487 0.60751 Eigenvalues --- 0.65014 0.67761 1.38235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.16460354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03407984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 -0.00000 0.00000 -0.00000 -0.00000 2.10688 A26 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 -0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 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0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 0.00000 0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05475 -0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06357 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -1.93553 D79 -2.69910 0.00000 0.00000 0.00001 0.00001 -2.69910 D80 0.41645 0.00000 0.00000 0.00000 0.00000 0.41645 D81 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D83 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12850 0.00000 0.00000 0.00004 0.00004 -3.12846 D86 0.01313 0.00000 0.00000 0.00004 0.00004 0.01317 D87 0.01326 0.00000 0.00000 0.00004 0.00004 0.01330 D88 -3.12830 0.00000 0.00000 0.00004 0.00004 -3.12826 D89 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D91 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.307650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709334 5.285936 7.306051 2 9 0 -1.132017 7.888766 3.767510 3 9 0 3.824121 9.716028 3.925541 4 8 0 3.137199 5.681920 4.877142 5 1 0 3.382471 5.430044 3.960828 6 7 0 5.340643 7.387221 0.974998 7 7 0 4.515213 5.989801 2.530333 8 7 0 5.004575 7.109606 3.115729 9 7 0 2.011230 7.549457 8.469799 10 7 0 -0.426741 9.364335 15.448265 11 6 0 4.736984 6.207073 1.248177 12 6 0 5.486755 7.928398 2.170742 13 6 0 4.929780 7.268101 4.558643 14 6 0 3.523754 6.994316 5.055542 15 6 0 2.376769 8.047392 4.913040 16 6 0 1.038657 7.524825 4.553910 17 6 0 0.082884 8.355063 4.103148 18 6 0 0.275931 9.786757 4.206027 19 6 0 1.551921 10.216175 4.186378 20 6 0 2.586359 9.399776 4.374141 21 6 0 3.027482 7.622828 6.287175 22 6 0 2.277760 6.933949 7.357449 23 6 0 1.070692 5.488964 8.885068 24 6 0 1.324047 6.746131 9.352990 25 6 0 0.940341 7.292939 10.667592 26 6 0 0.255327 6.518268 11.610245 27 6 0 -0.098455 7.045801 12.839129 28 6 0 0.231081 8.369214 13.147877 29 6 0 0.915466 9.152982 12.215253 30 6 0 1.264233 8.615025 10.988345 31 6 0 -0.133010 8.920115 14.420710 32 1 0 4.453394 5.489537 0.491671 33 1 0 5.923038 8.890427 2.394965 34 1 0 0.834126 6.469439 4.670651 35 1 0 -0.580760 10.405306 4.467103 36 1 0 3.631560 8.428662 6.690248 37 1 0 0.555336 4.676030 9.373827 38 1 0 -0.007004 5.490377 11.388569 39 1 0 -0.628921 6.437792 13.562622 40 1 0 1.170635 10.178759 12.454939 41 1 0 1.794194 9.215686 10.260153 42 1 0 5.267058 8.269167 4.807788 43 1 0 5.591558 6.537609 5.030686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231565 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845207 4.932307 4.201361 0.000000 5 H 3.743083 5.144249 4.308824 0.981443 0.000000 6 N 7.595000 7.067178 4.053256 4.794782 4.071874 7 N 5.583536 6.085055 4.038439 2.738837 1.908599 8 N 5.634109 6.220102 2.973668 2.937338 2.483212 9 N 2.563002 5.666274 5.350784 4.202700 5.167498 10 N 9.353705 11.794692 12.286850 11.747787 12.725956 11 C 6.834691 6.604567 4.507146 4.000561 3.130010 12 C 6.900936 6.808773 3.006542 4.229855 3.724808 13 C 4.674238 6.144632 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914500 15 C 3.714513 3.694453 2.419573 2.484954 2.961192 16 C 3.610639 2.337243 3.599310 2.811522 3.198956 17 C 4.724772 1.343901 3.985050 4.132021 4.411720 18 C 5.649972 2.403536 3.559962 5.048458 5.356460 19 C 5.836471 3.577123 2.341170 4.852806 5.129214 20 C 5.127274 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042412 4.680725 2.908287 3.875454 23 C 1.715336 6.066331 7.074345 4.513442 5.440214 24 C 2.543733 6.207693 6.672921 4.945027 5.919849 25 C 3.989908 7.229164 7.722875 6.399288 7.376656 26 C 4.707320 8.081551 9.056303 7.371522 8.335276 27 C 6.081132 9.169139 10.097958 8.701888 9.672214 28 C 6.768956 9.491056 9.988760 9.169086 10.147504 29 C 6.299566 8.783780 8.803216 8.416189 9.385196 30 C 4.983998 7.642639 7.592657 7.032632 8.001064 31 C 8.198772 10.749529 11.244596 10.595276 11.573605 32 H 7.348952 6.905378 5.481850 4.582765 3.631180 33 H 7.407187 7.256791 2.725754 4.921039 4.569537 34 H 3.018609 2.587638 4.476115 2.442738 2.842227 35 H 6.285866 2.669511 4.491255 6.025091 6.380968 36 H 3.735089 5.614762 3.055814 3.328113 4.062449 37 H 2.445280 6.678295 8.109893 5.281857 6.153193 38 H 4.433347 8.068362 9.393106 7.233352 8.164773 39 H 6.777823 9.914770 11.110795 9.496977 10.454725 40 H 7.123268 9.274572 8.944592 9.028396 9.979600 41 H 4.916996 7.244160 6.670702 6.577840 7.518990 42 H 5.272417 6.494232 2.225721 3.351859 3.511358 43 H 4.670721 6.973357 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149768 0.000000 10 N 15.705004 14.236691 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204234 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315453 14 C 4.484004 2.892875 2.443153 3.775323 11.368029 15 C 4.972781 3.805775 3.318905 3.609999 10.981119 16 C 5.597734 4.305532 4.239018 4.034934 11.145320 17 C 6.194035 5.264386 5.171963 4.840988 11.401317 18 C 6.469051 5.932651 5.542198 5.118254 11.272094 19 C 5.715798 5.420869 4.766327 5.066562 11.466073 20 C 4.815665 4.329900 3.560371 4.530879 11.476770 21 C 5.798745 4.358209 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045647 1.298928 8.870311 23 C 9.187223 7.245566 7.168486 2.302758 7.767648 24 C 9.313151 7.569956 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578009 2.458231 5.386504 26 C 11.820490 10.043441 9.749965 3.742852 4.826564 27 C 13.055954 11.343383 10.981324 4.878061 3.505847 28 C 13.238236 11.693915 11.181093 5.072016 2.591289 29 C 12.208334 10.805627 10.183198 4.219053 3.506930 30 C 10.880796 9.433909 8.845028 2.834874 4.828224 31 C 14.597870 13.098618 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348745 14.523530 34 H 5.899904 4.285023 4.496692 4.121352 11.230636 35 H 7.507772 7.015462 6.624486 5.558405 11.031467 36 H 6.055546 4.902426 4.049971 2.562278 9.697843 37 H 10.039424 8.014988 8.054924 3.345665 7.735856 38 H 11.859081 9.958324 9.807023 4.102718 5.627154 39 H 13.963717 12.180896 11.888027 5.843205 3.487288 40 H 12.528794 11.279688 10.551759 4.847800 3.489255 41 H 10.106171 8.806839 8.110790 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117693 43 H 4.151313 2.776756 2.082976 5.066565 12.358651 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731661 4.148057 2.692723 1.563602 0.000000 16 C 5.132443 5.062404 3.899586 2.590132 1.480741 17 C 5.867314 5.754829 4.988123 3.820769 2.452039 18 C 6.439256 5.894792 5.303421 4.366664 2.817584 19 C 5.903435 4.977914 4.498850 3.876074 2.431467 20 C 4.958850 3.928386 3.173279 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625657 6.179684 3.870165 2.618190 2.687878 23 C 8.501735 8.398489 6.064309 4.790498 4.901877 24 C 8.810603 8.385141 6.021589 4.834084 4.744962 25 C 10.213667 9.657647 7.296266 6.185330 5.978912 26 C 11.294005 10.883956 8.493400 7.339848 7.189665 27 C 12.587101 12.074271 9.690150 8.585294 8.363778 28 C 12.906622 12.178420 9.852165 8.844090 8.515872 29 C 11.981617 11.103535 8.848230 7.919878 7.528615 30 C 10.617397 9.800575 7.522733 6.552120 6.202360 31 C 14.303604 13.513955 11.208094 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053452 4.430287 34 H 5.197545 5.479513 4.174301 2.767262 2.220008 35 H 7.501003 6.944284 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752457 2.177437 2.208695 37 H 9.265877 9.315644 7.002899 5.730056 5.880673 38 H 11.218139 11.004257 8.612783 7.405087 7.358884 39 H 13.434721 13.015311 10.614152 9.482871 9.297325 40 H 12.413084 11.377948 9.217081 8.392193 7.929547 41 H 9.946230 8.985026 6.792069 5.917249 5.504173 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649120 2.647986 22 C 3.121593 4.174628 4.698648 4.621206 3.882738 23 C 4.785884 5.661895 6.402819 6.682499 6.159558 24 C 4.870214 5.629387 6.069200 6.227922 5.781367 25 C 6.118868 6.704869 6.957901 7.136209 6.837811 26 C 7.170678 7.730463 8.093570 8.394609 8.130067 27 C 8.376594 8.835406 9.065508 9.361896 9.187243 28 C 8.673030 9.045954 9.053624 9.244693 9.142638 29 C 7.833406 8.193663 8.059675 8.123933 8.020961 30 C 6.530037 6.990644 6.953383 6.993797 6.790548 31 C 10.033613 10.335278 10.259534 10.452766 10.419145 32 H 5.683714 6.352587 7.050797 6.664121 5.818020 33 H 5.512086 6.108347 5.997764 4.906468 3.912800 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619682 6.445041 7.273496 7.654803 7.171867 38 H 7.207284 7.828912 8.374237 8.754140 8.438669 39 H 9.226015 9.678029 9.978988 10.341480 10.175439 40 H 8.335889 8.617510 8.306545 8.277432 8.240775 41 H 5.999255 6.448098 6.267670 6.160392 5.941932 42 H 4.300916 5.232548 5.251338 4.240193 2.941508 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345652 9.049408 9.481288 10.915272 33 H 5.014015 6.460813 8.788439 8.611786 9.788544 34 H 2.958761 3.085244 4.333429 4.716024 6.054151 35 H 4.906553 5.345611 6.812939 6.394510 7.102580 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477903 6.206919 7.349204 43 H 3.054660 4.068435 6.032756 6.077619 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406997 33 H 11.075715 12.195966 12.177650 11.026458 9.778880 34 H 6.963861 8.241719 8.708397 8.008061 6.685940 35 H 8.175120 9.033809 8.953245 7.990046 7.009687 36 H 6.265374 7.323526 7.298476 6.198990 4.910458 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628818 9.735902 9.743108 8.636435 7.371669 43 H 8.471501 9.675034 9.898398 8.962366 7.650823 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099744 5.614551 6.077578 0.000000 35 H 10.073757 8.081556 6.991996 4.187408 0.000000 36 H 8.612407 6.909140 4.890149 3.967740 5.156854 37 H 6.630016 9.733927 9.761039 5.041221 7.628320 38 H 4.579614 11.774444 11.296489 6.840796 8.508374 39 H 2.672859 14.056275 13.178018 9.011585 9.923305 40 H 2.673562 13.262167 11.200366 8.629451 8.180723 41 H 4.594748 10.787899 8.889001 6.301281 6.372993 42 H 11.045032 5.197813 2.576430 4.786305 6.235073 43 H 11.252536 4.795469 3.548614 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629245 2.244676 0.000000 39 H 8.327352 4.695985 2.451711 0.000000 40 H 6.507737 6.336550 4.950243 4.296534 0.000000 41 H 4.091399 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879419 10.712779 8.882912 43 H 3.189329 6.905931 8.535998 10.559273 9.376676 41 42 43 41 H 0.000000 42 H 6.533373 0.000000 43 H 6.995670 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966110682 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000030 0.000025 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2507 1387. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001098 0.000000077 -0.000000397 2 9 0.000000536 0.000001958 -0.000000443 3 9 0.000001811 -0.000000140 0.000000414 4 8 -0.000000553 -0.000000044 -0.000000071 5 1 -0.000000500 -0.000000060 -0.000000305 6 7 0.000000740 -0.000000467 0.000000650 7 7 -0.000000214 -0.000000449 0.000000124 8 7 0.000000320 -0.000000547 0.000000342 9 7 -0.000000294 -0.000000160 0.000000102 10 7 -0.000000453 -0.000000146 0.000000107 11 6 0.000000281 -0.000000095 0.000000014 12 6 0.000000861 -0.000000696 0.000000259 13 6 0.000000195 -0.000000907 0.000000370 14 6 0.000000006 -0.000000203 0.000000096 15 6 0.000000427 -0.000000102 0.000000083 16 6 0.000000358 0.000000844 -0.000000142 17 6 0.000000843 0.000001402 -0.000000114 18 6 0.000001515 0.000001441 0.000000131 19 6 0.000001255 0.000000581 0.000000335 20 6 0.000000720 0.000000231 0.000000505 21 6 0.000000100 -0.000000230 -0.000000038 22 6 -0.000000389 -0.000000136 -0.000000039 23 6 -0.000001221 0.000000177 -0.000000448 24 6 -0.000000694 -0.000000043 -0.000000346 25 6 -0.000000668 -0.000000125 -0.000000223 26 6 -0.000001208 0.000000107 -0.000000457 27 6 -0.000001145 -0.000000150 -0.000000514 28 6 -0.000000478 -0.000000176 -0.000000275 29 6 0.000000081 -0.000000264 -0.000000041 30 6 -0.000000050 -0.000000234 0.000000071 31 6 -0.000000504 -0.000000201 -0.000000059 32 1 -0.000000032 0.000000010 0.000000016 33 1 0.000001197 -0.000000971 0.000000750 34 1 -0.000000169 0.000001018 -0.000000356 35 1 0.000001623 0.000001552 0.000000034 36 1 0.000000439 -0.000000606 0.000000364 37 1 -0.000001613 0.000000347 -0.000000710 38 1 -0.000001619 0.000000295 -0.000000660 39 1 -0.000001517 0.000000188 -0.000000581 40 1 0.000000427 -0.000000455 0.000000331 41 1 0.000000287 -0.000000408 0.000000257 42 1 0.000000602 -0.000001013 0.000000552 43 1 -0.000000205 -0.000001199 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000100 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 4.55D-12 DEPred=-1.31D-11 R=-3.48D-01 Trust test=-3.48D-01 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00203 0.00294 0.00417 0.00472 0.00934 Eigenvalues --- 0.01147 0.01541 0.01549 0.01603 0.01828 Eigenvalues --- 0.01891 0.01976 0.02028 0.02073 0.02121 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02218 Eigenvalues --- 0.02234 0.02242 0.02284 0.02358 0.02444 Eigenvalues --- 0.02485 0.02539 0.02600 0.02624 0.02864 Eigenvalues --- 0.03619 0.03782 0.04520 0.05266 0.05708 Eigenvalues --- 0.05861 0.05980 0.06628 0.06657 0.07507 Eigenvalues --- 0.08339 0.08514 0.09252 0.10696 0.12755 Eigenvalues --- 0.13248 0.14386 0.15803 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16026 0.16047 0.16091 Eigenvalues --- 0.16926 0.17680 0.19833 0.20600 0.21170 Eigenvalues --- 0.22062 0.22531 0.22889 0.23030 0.24009 Eigenvalues --- 0.24151 0.24338 0.24504 0.24877 0.25022 Eigenvalues --- 0.25691 0.25924 0.26422 0.27219 0.28851 Eigenvalues --- 0.29924 0.30022 0.31115 0.31989 0.32576 Eigenvalues --- 0.33328 0.34322 0.34529 0.34955 0.35020 Eigenvalues --- 0.35243 0.35375 0.35397 0.35472 0.35487 Eigenvalues --- 0.35494 0.35677 0.35794 0.35889 0.36024 Eigenvalues --- 0.36189 0.36421 0.36870 0.41131 0.42719 Eigenvalues --- 0.42868 0.44312 0.45432 0.46215 0.46698 Eigenvalues --- 0.46897 0.47691 0.48431 0.49637 0.50234 Eigenvalues --- 0.51804 0.52150 0.52431 0.52981 0.53354 Eigenvalues --- 0.55213 0.56419 0.57022 0.59487 0.60751 Eigenvalues --- 0.65014 0.67761 1.38235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.27708538D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22101 0.77899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 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-0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000020 0.000004 NO Predicted change in Energy=-4.893940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709340 5.285937 7.306054 2 9 0 -1.132021 7.888745 3.767510 3 9 0 3.824109 9.716029 3.925532 4 8 0 3.137206 5.681921 4.877144 5 1 0 3.382478 5.430045 3.960831 6 7 0 5.340648 7.387224 0.974999 7 7 0 4.515215 5.989807 2.530334 8 7 0 5.004576 7.109613 3.115729 9 7 0 2.011229 7.549460 8.469799 10 7 0 -0.426733 9.364334 15.448269 11 6 0 4.736989 6.207077 1.248178 12 6 0 5.486758 7.928403 2.170742 13 6 0 4.929780 7.268110 4.558643 14 6 0 3.523755 6.994320 5.055543 15 6 0 2.376765 8.047389 4.913038 16 6 0 1.038655 7.524815 4.553909 17 6 0 0.082878 8.355049 4.103147 18 6 0 0.275919 9.786744 4.206023 19 6 0 1.551907 10.216167 4.186372 20 6 0 2.586349 9.399773 4.374136 21 6 0 3.027480 7.622832 6.287174 22 6 0 2.277761 6.933951 7.357449 23 6 0 1.070697 5.488964 8.885070 24 6 0 1.324048 6.746133 9.352991 25 6 0 0.940341 7.292941 10.667592 26 6 0 0.255296 6.518280 11.610231 27 6 0 -0.098483 7.045813 12.839116 28 6 0 0.231085 8.369214 13.147879 29 6 0 0.915499 9.152972 12.215268 30 6 0 1.264265 8.615016 10.988359 31 6 0 -0.133005 8.920115 14.420713 32 1 0 4.453400 5.489539 0.491674 33 1 0 5.923041 8.890432 2.394964 34 1 0 0.834129 6.469429 4.670652 35 1 0 -0.580775 10.405289 4.467098 36 1 0 3.631554 8.428668 6.690246 37 1 0 0.555346 4.676029 9.373831 38 1 0 -0.007062 5.490399 11.388543 39 1 0 -0.628973 6.437812 13.562599 40 1 0 1.170693 10.178740 12.454965 41 1 0 1.794249 9.215669 10.260178 42 1 0 5.267053 8.269178 4.807787 43 1 0 5.591561 6.537622 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231562 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845207 4.932308 4.201360 0.000000 5 H 3.743083 5.144247 4.308822 0.981443 0.000000 6 N 7.595002 7.067184 4.053255 4.794784 4.071875 7 N 5.583535 6.085051 4.038433 2.738836 1.908598 8 N 5.634109 6.220103 2.973666 2.937338 2.483213 9 N 2.563002 5.666273 5.350786 4.202701 5.167498 10 N 9.353705 11.794699 12.286855 11.747787 12.725956 11 C 6.834692 6.604568 4.507141 4.000561 3.130010 12 C 6.900938 6.808780 3.006543 4.229857 3.724810 13 C 4.674239 6.144633 2.759646 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610636 2.337243 3.599310 2.811522 3.198954 17 C 4.724769 1.343901 3.985050 4.132021 4.411718 18 C 5.649969 2.403536 3.559962 5.048458 5.356458 19 C 5.836469 3.577123 2.341170 4.852805 5.129212 20 C 5.127274 4.059246 1.353999 3.791949 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680727 2.908287 3.875454 23 C 1.715336 6.066328 7.074346 4.513442 5.440215 24 C 2.543732 6.207691 6.672923 4.945027 5.919849 25 C 3.989908 7.229163 7.722878 6.399288 7.376657 26 C 4.707320 8.081528 9.056302 7.371523 8.335277 27 C 6.081132 9.169121 10.097958 8.701889 9.672215 28 C 6.768956 9.491060 9.988764 9.169086 10.147504 29 C 6.299566 8.783804 8.803224 8.416188 9.385195 30 C 4.983998 7.642664 7.592664 7.032631 8.001064 31 C 8.198772 10.749534 11.244601 10.595276 11.573605 32 H 7.348952 6.905376 5.481844 4.582764 3.631179 33 H 7.407191 7.256801 2.725760 4.921041 4.569538 34 H 3.018607 2.587638 4.476114 2.442738 2.842225 35 H 6.285863 2.669511 4.491255 6.025091 6.380966 36 H 3.735089 5.614762 3.055817 3.328113 4.062448 37 H 2.445280 6.678293 8.109894 5.281857 6.153193 38 H 4.433347 8.068317 9.393102 7.233355 8.164774 39 H 6.777823 9.914738 11.110793 9.496979 10.454726 40 H 7.123268 9.274612 8.944603 9.028395 9.979599 41 H 4.916996 7.244206 6.670714 6.577838 7.518988 42 H 5.272418 6.494233 2.225722 3.351859 3.511358 43 H 4.670722 6.973357 3.800991 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149768 0.000000 10 N 15.705005 14.236689 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605615 13 C 3.609086 2.433097 1.453518 4.888173 12.315451 14 C 4.484006 2.892873 2.443153 3.775323 11.368029 15 C 4.972783 3.805771 3.318905 3.610000 10.981122 16 C 5.597738 4.305529 4.239019 4.034935 11.145325 17 C 6.194040 5.264382 5.171964 4.840988 11.401323 18 C 6.469057 5.932647 5.542198 5.118254 11.272100 19 C 5.715802 5.420865 4.766327 5.066561 11.466078 20 C 4.815667 4.329896 3.560370 4.530880 11.476774 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093828 5.403577 5.045648 1.298928 8.870311 23 C 9.187225 7.245565 7.168486 2.302758 7.767648 24 C 9.313153 7.569955 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820492 10.043442 9.749968 3.742852 4.826564 27 C 13.055956 11.343383 10.981326 4.878061 3.505847 28 C 13.238238 11.693913 11.181093 5.072015 2.591290 29 C 12.208335 10.805624 10.183195 4.219053 3.506930 30 C 10.880797 9.433906 8.845025 2.834874 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348749 14.523533 34 H 5.899908 4.285020 4.496693 4.121352 11.230640 35 H 7.507778 7.015458 6.624487 5.558404 11.031475 36 H 6.055547 4.902425 4.049971 2.562278 9.697842 37 H 10.039426 8.014988 8.054925 3.345665 7.735857 38 H 11.859083 9.958327 9.807029 4.102719 5.627155 39 H 13.963719 12.180897 11.888031 5.843205 3.487289 40 H 12.528795 11.279684 10.551754 4.847799 3.489255 41 H 10.106171 8.806834 8.110783 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151312 2.776759 2.082976 5.066565 12.358647 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731660 4.148060 2.692723 1.563601 0.000000 16 C 5.132442 5.062410 3.899586 2.590132 1.480741 17 C 5.867314 5.754836 4.988123 3.820769 2.452039 18 C 6.439255 5.894798 5.303421 4.366664 2.817584 19 C 5.903434 4.977919 4.498850 3.876073 2.431467 20 C 4.958848 3.928390 3.173278 2.670065 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501735 8.398492 6.064310 4.790498 4.901876 24 C 8.810604 8.385143 6.021589 4.834085 4.744962 25 C 10.213667 9.657649 7.296266 6.185330 5.978913 26 C 11.294005 10.883960 8.493405 7.339849 7.189659 27 C 12.587101 12.074274 9.690154 8.585294 8.363774 28 C 12.906622 12.178421 9.852164 8.844090 8.515874 29 C 11.981616 11.103534 8.848223 7.919876 7.528623 30 C 10.617396 9.800574 7.522726 6.552119 6.202369 31 C 14.303604 13.513956 11.208092 10.236552 9.872005 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053455 4.430293 34 H 5.197545 5.479518 4.174302 2.767262 2.220008 35 H 7.501003 6.944291 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265877 9.315646 7.002899 5.730056 5.880673 38 H 11.218139 11.004262 8.612793 7.405089 7.358872 39 H 13.434722 13.015316 10.614159 9.482873 9.297317 40 H 12.413083 11.377946 9.217071 8.392192 7.929560 41 H 9.946229 8.985023 6.792057 5.917247 5.504190 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121592 4.174627 4.698647 4.621205 3.882739 23 C 4.785883 5.661892 6.402817 6.682497 6.159558 24 C 4.870214 5.629385 6.069198 6.227921 5.781367 25 C 6.118869 6.704869 6.957901 7.136209 6.837812 26 C 7.170665 7.730444 8.093551 8.394596 8.130060 27 C 8.376585 8.835392 9.065493 9.361886 9.187238 28 C 8.673033 9.045958 9.053628 9.244696 9.142641 29 C 7.833421 8.193684 8.059698 8.123950 8.020972 30 C 6.530052 6.990666 6.953406 6.993815 6.790559 31 C 10.033617 10.335283 10.259540 10.452770 10.419149 32 H 5.683712 6.352585 7.050795 6.664118 5.818017 33 H 5.512094 6.108358 5.997775 4.906479 3.912808 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720269 37 H 5.619682 6.445039 7.273495 7.654802 7.171868 38 H 7.207260 7.828877 8.374201 8.754115 8.438655 39 H 9.225999 9.678005 9.978962 10.341462 10.175430 40 H 8.335912 8.617544 8.306583 8.277460 8.240793 41 H 5.999284 6.448138 6.267714 6.160425 5.941953 42 H 4.300916 5.232549 5.251338 4.240193 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014019 6.460816 8.788442 8.611789 9.788548 34 H 2.958761 3.085244 4.333428 4.716024 6.054151 35 H 4.906552 5.345610 6.812936 6.394508 7.102580 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054660 4.068435 6.032757 6.077619 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782024 11.406997 33 H 11.075721 12.195971 12.177653 11.026458 9.778880 34 H 6.963849 8.241710 8.708399 8.008074 6.685954 35 H 8.175097 9.033791 8.953249 7.990073 7.009715 36 H 6.265377 7.323529 7.298476 6.198987 4.910454 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628824 9.735906 9.743106 8.636428 7.371662 43 H 8.471510 9.675040 9.898395 8.962354 7.650810 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099747 5.614549 6.077586 0.000000 35 H 10.073763 8.081554 6.992007 4.187408 0.000000 36 H 8.612406 6.909140 4.890152 3.967740 5.156853 37 H 6.630016 9.733927 9.761042 5.041220 7.628318 38 H 4.579614 11.774442 11.296496 6.840772 8.508331 39 H 2.672859 14.056274 13.178025 9.011570 9.923273 40 H 2.673562 13.262168 11.200365 8.629472 8.180769 41 H 4.594748 10.787900 8.888999 6.301306 6.373045 42 H 11.045030 5.197813 2.576430 4.786306 6.235073 43 H 11.252533 4.795471 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629250 2.244675 0.000000 39 H 8.327355 4.695984 2.451710 0.000000 40 H 6.507731 6.336550 4.950243 4.296534 0.000000 41 H 4.091390 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879430 10.712786 8.882900 43 H 3.189329 6.905931 8.536017 10.559286 9.376657 41 42 43 41 H 0.000000 42 H 6.533359 0.000000 43 H 6.995647 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965555827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000024 -0.000019 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2839 1702. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001085 0.000000132 -0.000000442 2 9 0.000000620 0.000001976 -0.000000408 3 9 0.000001265 -0.000000271 0.000000628 4 8 -0.000000526 -0.000000086 -0.000000174 5 1 -0.000000546 -0.000000048 -0.000000154 6 7 0.000000745 -0.000000427 0.000000407 7 7 -0.000000079 -0.000000331 0.000000062 8 7 0.000000304 -0.000000655 0.000000299 9 7 -0.000000225 -0.000000196 -0.000000012 10 7 -0.000000398 -0.000000279 -0.000000164 11 6 0.000000184 -0.000000219 0.000000190 12 6 0.000000819 -0.000000696 0.000000521 13 6 0.000000209 -0.000000832 0.000000332 14 6 0.000000002 -0.000000394 0.000000047 15 6 0.000000521 0.000000309 0.000000088 16 6 0.000000294 0.000000868 -0.000000150 17 6 0.000000623 0.000001338 -0.000000182 18 6 0.000001323 0.000001257 0.000000077 19 6 0.000001615 0.000000705 0.000000365 20 6 0.000001256 0.000000249 0.000000282 21 6 0.000000083 -0.000000265 0.000000141 22 6 -0.000000362 -0.000000137 -0.000000073 23 6 -0.000001203 0.000000180 -0.000000497 24 6 -0.000000728 -0.000000011 -0.000000231 25 6 -0.000000652 -0.000000059 -0.000000217 26 6 -0.000001104 0.000000101 -0.000000482 27 6 -0.000001067 -0.000000021 -0.000000401 28 6 -0.000000522 -0.000000188 -0.000000204 29 6 -0.000000047 -0.000000260 0.000000029 30 6 -0.000000143 -0.000000317 0.000000014 31 6 -0.000000517 -0.000000105 0.000000072 32 1 -0.000000020 0.000000025 -0.000000019 33 1 0.000001199 -0.000000926 0.000000740 34 1 -0.000000182 0.000000933 -0.000000364 35 1 0.000001574 0.000001623 0.000000069 36 1 0.000000409 -0.000000613 0.000000341 37 1 -0.000001636 0.000000311 -0.000000697 38 1 -0.000001535 0.000000228 -0.000000628 39 1 -0.000001432 0.000000158 -0.000000556 40 1 0.000000342 -0.000000444 0.000000288 41 1 0.000000227 -0.000000367 0.000000205 42 1 0.000000583 -0.000001030 0.000000542 43 1 -0.000000189 -0.000001214 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000027 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 3.64D-12 DEPred=-4.89D-11 R=-7.43D-02 Trust test=-7.43D-02 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00203 0.00294 0.00417 0.00472 0.00934 Eigenvalues --- 0.01147 0.01541 0.01549 0.01603 0.01828 Eigenvalues --- 0.01891 0.01976 0.02028 0.02073 0.02121 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02218 Eigenvalues --- 0.02234 0.02242 0.02284 0.02358 0.02444 Eigenvalues --- 0.02485 0.02539 0.02600 0.02624 0.02864 Eigenvalues --- 0.03619 0.03782 0.04520 0.05266 0.05708 Eigenvalues --- 0.05861 0.05980 0.06628 0.06657 0.07507 Eigenvalues --- 0.08339 0.08514 0.09252 0.10696 0.12755 Eigenvalues --- 0.13248 0.14386 0.15803 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16026 0.16047 0.16091 Eigenvalues --- 0.16926 0.17680 0.19833 0.20600 0.21170 Eigenvalues --- 0.22062 0.22531 0.22889 0.23030 0.24009 Eigenvalues --- 0.24151 0.24338 0.24504 0.24877 0.25022 Eigenvalues --- 0.25691 0.25924 0.26422 0.27219 0.28851 Eigenvalues --- 0.29924 0.30022 0.31115 0.31989 0.32576 Eigenvalues --- 0.33328 0.34322 0.34529 0.34955 0.35020 Eigenvalues --- 0.35243 0.35375 0.35397 0.35472 0.35487 Eigenvalues --- 0.35494 0.35677 0.35794 0.35889 0.36024 Eigenvalues --- 0.36189 0.36421 0.36870 0.41131 0.42719 Eigenvalues --- 0.42868 0.44312 0.45432 0.46215 0.46698 Eigenvalues --- 0.46897 0.47691 0.48431 0.49637 0.50234 Eigenvalues --- 0.51804 0.52150 0.52431 0.52981 0.53354 Eigenvalues --- 0.55213 0.56419 0.57022 0.59487 0.60751 Eigenvalues --- 0.65014 0.67761 1.38235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.63983141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76936 0.23064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 -0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 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-0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.085560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709337 5.285936 7.306053 2 9 0 -1.132021 7.888749 3.767512 3 9 0 3.824111 9.716029 3.925535 4 8 0 3.137205 5.681920 4.877144 5 1 0 3.382477 5.430045 3.960830 6 7 0 5.340647 7.387224 0.974999 7 7 0 4.515216 5.989806 2.530334 8 7 0 5.004575 7.109612 3.115729 9 7 0 2.011229 7.549459 8.469799 10 7 0 -0.426734 9.364335 15.448268 11 6 0 4.736988 6.207077 1.248177 12 6 0 5.486757 7.928403 2.170742 13 6 0 4.929780 7.268108 4.558643 14 6 0 3.523756 6.994318 5.055542 15 6 0 2.376766 8.047389 4.913039 16 6 0 1.038656 7.524816 4.553910 17 6 0 0.082879 8.355051 4.103148 18 6 0 0.275921 9.786746 4.206026 19 6 0 1.551910 10.216168 4.186375 20 6 0 2.586351 9.399773 4.374138 21 6 0 3.027481 7.622830 6.287174 22 6 0 2.277761 6.933950 7.357449 23 6 0 1.070694 5.488965 8.885069 24 6 0 1.324047 6.746132 9.352991 25 6 0 0.940341 7.292941 10.667592 26 6 0 0.255302 6.518278 11.610234 27 6 0 -0.098478 7.045811 12.839118 28 6 0 0.231084 8.369215 13.147878 29 6 0 0.915493 9.152974 12.215264 30 6 0 1.264259 8.615018 10.988356 31 6 0 -0.133005 8.920116 14.420712 32 1 0 4.453400 5.489539 0.491673 33 1 0 5.923039 8.890433 2.394964 34 1 0 0.834129 6.469430 4.670652 35 1 0 -0.580772 10.405292 4.467101 36 1 0 3.631556 8.428666 6.690247 37 1 0 0.555341 4.676030 9.373830 38 1 0 -0.007051 5.490395 11.388548 39 1 0 -0.628963 6.437808 13.562604 40 1 0 1.170682 10.178744 12.454959 41 1 0 1.794238 9.215672 10.260172 42 1 0 5.267054 8.269176 4.807787 43 1 0 5.591561 6.537619 5.030687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231560 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308822 0.981443 0.000000 6 N 7.595003 7.067183 4.053255 4.794784 4.071875 7 N 5.583537 6.085053 4.038434 2.738836 1.908599 8 N 5.634111 6.220103 2.973666 2.937338 2.483213 9 N 2.563002 5.666273 5.350785 4.202701 5.167498 10 N 9.353705 11.794696 12.286853 11.747787 12.725956 11 C 6.834693 6.604569 4.507143 4.000561 3.130010 12 C 6.900938 6.808778 3.006542 4.229857 3.724809 13 C 4.674240 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714512 3.694453 2.419573 2.484954 2.961190 16 C 3.610635 2.337243 3.599310 2.811522 3.198955 17 C 4.724767 1.343901 3.985050 4.132022 4.411719 18 C 5.649967 2.403536 3.559962 5.048459 5.356459 19 C 5.836468 3.577123 2.341170 4.852806 5.129213 20 C 5.127273 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042410 4.680726 2.908288 3.875455 23 C 1.715336 6.066326 7.074345 4.513443 5.440216 24 C 2.543732 6.207690 6.672922 4.945027 5.919850 25 C 3.989908 7.229162 7.722877 6.399289 7.376657 26 C 4.707320 8.081531 9.056302 7.371524 8.335278 27 C 6.081132 9.169122 10.097957 8.701890 9.672216 28 C 6.768956 9.491058 9.988762 9.169086 10.147505 29 C 6.299566 8.783798 8.803221 8.416189 9.385196 30 C 4.983998 7.642657 7.592662 7.032631 8.001064 31 C 8.198772 10.749532 11.244598 10.595277 11.573606 32 H 7.348953 6.905378 5.481846 4.582765 3.631180 33 H 7.407191 7.256798 2.725758 4.921040 4.569538 34 H 3.018606 2.587638 4.476115 2.442739 2.842226 35 H 6.285861 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614761 3.055816 3.328113 4.062448 37 H 2.445280 6.678290 8.109893 5.281858 6.153195 38 H 4.433347 8.068324 9.393102 7.233355 8.164775 39 H 6.777823 9.914743 11.110792 9.496979 10.454727 40 H 7.123268 9.274603 8.944599 9.028395 9.979600 41 H 4.916996 7.244195 6.670710 6.577838 7.518989 42 H 5.272419 6.494233 2.225722 3.351859 3.511358 43 H 4.670724 6.973357 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705004 14.236690 13.662884 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605614 13 C 3.609086 2.433097 1.453518 4.888174 12.315452 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972782 3.805772 3.318905 3.609999 10.981121 16 C 5.597737 4.305530 4.239019 4.034934 11.145323 17 C 6.194040 5.264384 5.171964 4.840987 11.401320 18 C 6.469055 5.932648 5.542198 5.118253 11.272097 19 C 5.715801 5.420866 4.766327 5.066560 11.466075 20 C 4.815666 4.329897 3.560370 4.530879 11.476772 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820491 10.043442 9.749968 3.742852 4.826564 27 C 13.055955 11.343384 10.981326 4.878061 3.505847 28 C 13.238237 11.693914 11.181092 5.072015 2.591290 29 C 12.208334 10.805624 10.183195 4.219053 3.506930 30 C 10.880796 9.433907 8.845025 2.834874 4.828224 31 C 14.597871 13.098617 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348747 14.523531 34 H 5.899907 4.285021 4.496693 4.121352 11.230639 35 H 7.507776 7.015460 6.624486 5.558403 11.031471 36 H 6.055547 4.902425 4.049971 2.562278 9.697841 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859083 9.958327 9.807028 4.102719 5.627155 39 H 13.963719 12.180898 11.888031 5.843205 3.487289 40 H 12.528793 11.279685 10.551754 4.847799 3.489255 41 H 10.106170 8.806835 8.110784 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117691 43 H 4.151312 2.776758 2.082976 5.066565 12.358648 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731660 4.148059 2.692723 1.563601 0.000000 16 C 5.132443 5.062408 3.899586 2.590132 1.480741 17 C 5.867315 5.754834 4.988123 3.820770 2.452039 18 C 6.439256 5.894797 5.303421 4.366664 2.817584 19 C 5.903435 4.977918 4.498850 3.876073 2.431467 20 C 4.958848 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790499 4.901876 24 C 8.810604 8.385143 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296267 6.185330 5.978912 26 C 11.294006 10.883959 8.493405 7.339849 7.189660 27 C 12.587101 12.074273 9.690153 8.585294 8.363775 28 C 12.906622 12.178420 9.852164 8.844090 8.515874 29 C 11.981616 11.103533 8.848224 7.919877 7.528621 30 C 10.617396 9.800574 7.522727 6.552119 6.202367 31 C 14.303604 13.513955 11.208093 10.236552 9.872004 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197545 5.479517 4.174302 2.767262 2.220008 35 H 7.501004 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880672 38 H 11.218140 11.004261 8.612792 7.405089 7.358874 39 H 13.434723 13.015315 10.614158 9.482873 9.297319 40 H 12.413083 11.377946 9.217072 8.392192 7.929557 41 H 9.946229 8.985023 6.792059 5.917247 5.504186 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121592 4.174627 4.698646 4.621204 3.882738 23 C 4.785881 5.661890 6.402815 6.682496 6.159557 24 C 4.870213 5.629384 6.069196 6.227920 5.781366 25 C 6.118868 6.704867 6.957899 7.136207 6.837811 26 C 7.170667 7.730446 8.093553 8.394597 8.130061 27 C 8.376586 8.835393 9.065494 9.361886 9.187238 28 C 8.673031 9.045955 9.053625 9.244693 9.142639 29 C 7.833417 8.193678 8.059691 8.123944 8.020969 30 C 6.530048 6.990660 6.953399 6.993809 6.790556 31 C 10.033615 10.335281 10.259536 10.452768 10.419147 32 H 5.683714 6.352587 7.050796 6.664119 5.818018 33 H 5.512092 6.108355 5.997771 4.906475 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619680 6.445037 7.273492 7.654800 7.171866 38 H 7.207264 7.828882 8.374207 8.754119 8.438657 39 H 9.226002 9.678008 9.978966 10.341464 10.175431 40 H 8.335907 8.617535 8.306573 8.277452 8.240788 41 H 5.999277 6.448129 6.267703 6.160416 5.941947 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014018 6.460816 8.788442 8.611788 9.788546 34 H 2.958761 3.085244 4.333426 4.716023 6.054150 35 H 4.906552 5.345609 6.812933 6.394506 7.102577 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349204 43 H 3.054660 4.068436 6.032759 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782024 11.406997 33 H 11.075719 12.195969 12.177651 11.026457 9.778879 34 H 6.963850 8.241711 8.708398 8.008071 6.685951 35 H 8.175099 9.033792 8.953246 7.990066 7.009707 36 H 6.265376 7.323528 7.298475 6.198987 4.910455 37 H 2.912972 4.248714 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628823 9.735905 9.743106 8.636429 7.371662 43 H 8.471509 9.675040 9.898396 8.962357 7.650813 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099746 5.614551 6.077584 0.000000 35 H 10.073759 8.081556 6.992003 4.187408 0.000000 36 H 8.612406 6.909140 4.890151 3.967740 5.156853 37 H 6.630016 9.733929 9.761042 5.041218 7.628315 38 H 4.579614 11.774444 11.296495 6.840776 8.508338 39 H 2.672859 14.056275 13.178023 9.011573 9.923277 40 H 2.673562 13.262168 11.200363 8.629467 8.180757 41 H 4.594748 10.787900 8.888998 6.301300 6.373033 42 H 11.045030 5.197813 2.576430 4.786306 6.235073 43 H 11.252534 4.795470 3.548612 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629249 2.244675 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507732 6.336550 4.950243 4.296534 0.000000 41 H 4.091391 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879428 10.712784 8.882902 43 H 3.189329 6.905933 8.536014 10.559285 9.376661 41 42 43 41 H 0.000000 42 H 6.533361 0.000000 43 H 6.995652 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966035590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000005 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2611 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1181 246. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001033 0.000000149 -0.000000450 2 9 0.000000625 0.000001972 -0.000000399 3 9 0.000001102 -0.000000326 0.000000648 4 8 -0.000000544 -0.000000112 -0.000000233 5 1 -0.000000564 -0.000000047 -0.000000110 6 7 0.000000784 -0.000000455 0.000000354 7 7 -0.000000087 -0.000000254 0.000000070 8 7 0.000000313 -0.000000665 0.000000298 9 7 -0.000000270 -0.000000185 -0.000000061 10 7 -0.000000387 -0.000000274 -0.000000159 11 6 0.000000152 -0.000000269 0.000000160 12 6 0.000000817 -0.000000704 0.000000626 13 6 0.000000205 -0.000000787 0.000000319 14 6 0.000000003 -0.000000422 0.000000095 15 6 0.000000480 0.000000410 0.000000137 16 6 0.000000314 0.000000874 -0.000000167 17 6 0.000000622 0.000001319 -0.000000212 18 6 0.000001266 0.000001212 0.000000066 19 6 0.000001673 0.000000749 0.000000318 20 6 0.000001446 0.000000245 0.000000286 21 6 0.000000097 -0.000000261 0.000000165 22 6 -0.000000359 -0.000000138 -0.000000102 23 6 -0.000001188 0.000000164 -0.000000476 24 6 -0.000000726 -0.000000002 -0.000000219 25 6 -0.000000665 -0.000000048 -0.000000210 26 6 -0.000001133 0.000000115 -0.000000522 27 6 -0.000001158 -0.000000086 -0.000000451 28 6 -0.000000502 -0.000000200 -0.000000244 29 6 0.000000064 -0.000000232 -0.000000005 30 6 -0.000000097 -0.000000349 0.000000015 31 6 -0.000000561 -0.000000071 0.000000193 32 1 -0.000000027 0.000000027 -0.000000028 33 1 0.000001217 -0.000000933 0.000000734 34 1 -0.000000183 0.000000921 -0.000000370 35 1 0.000001562 0.000001634 0.000000085 36 1 0.000000394 -0.000000615 0.000000339 37 1 -0.000001622 0.000000300 -0.000000694 38 1 -0.000001590 0.000000253 -0.000000646 39 1 -0.000001487 0.000000174 -0.000000564 40 1 0.000000390 -0.000000451 0.000000318 41 1 0.000000273 -0.000000385 0.000000241 42 1 0.000000592 -0.000001043 0.000000543 43 1 -0.000000208 -0.000001207 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000650 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 0.000000052 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -2.46D-11 DEPred=-3.09D-12 R= 7.96D+00 Trust test= 7.96D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00203 0.00294 0.00417 0.00472 0.00934 Eigenvalues --- 0.01147 0.01541 0.01549 0.01603 0.01828 Eigenvalues --- 0.01891 0.01976 0.02028 0.02073 0.02121 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02218 Eigenvalues --- 0.02234 0.02242 0.02284 0.02358 0.02444 Eigenvalues --- 0.02485 0.02539 0.02600 0.02624 0.02864 Eigenvalues --- 0.03619 0.03782 0.04520 0.05266 0.05708 Eigenvalues --- 0.05861 0.05980 0.06628 0.06657 0.07507 Eigenvalues --- 0.08339 0.08514 0.09252 0.10696 0.12755 Eigenvalues --- 0.13248 0.14386 0.15803 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16026 0.16047 0.16091 Eigenvalues --- 0.16926 0.17680 0.19833 0.20600 0.21170 Eigenvalues --- 0.22062 0.22531 0.22889 0.23030 0.24009 Eigenvalues --- 0.24151 0.24338 0.24504 0.24877 0.25022 Eigenvalues --- 0.25691 0.25924 0.26422 0.27219 0.28851 Eigenvalues --- 0.29924 0.30022 0.31115 0.31989 0.32576 Eigenvalues --- 0.33328 0.34322 0.34529 0.34955 0.35020 Eigenvalues --- 0.35243 0.35375 0.35397 0.35472 0.35487 Eigenvalues --- 0.35494 0.35677 0.35794 0.35889 0.36024 Eigenvalues --- 0.36189 0.36421 0.36870 0.41131 0.42719 Eigenvalues --- 0.42868 0.44312 0.45432 0.46215 0.46698 Eigenvalues --- 0.46897 0.47691 0.48431 0.49637 0.50234 Eigenvalues --- 0.51804 0.52150 0.52431 0.52981 0.53354 Eigenvalues --- 0.55213 0.56419 0.57022 0.59487 0.60751 Eigenvalues --- 0.65014 0.67761 1.38235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.22609340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03407980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 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2.10004 A44 2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 -0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 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1.18311 D23 2.24841 0.00000 0.00000 0.00002 0.00002 2.24843 D24 0.09368 0.00000 0.00000 0.00002 0.00002 0.09369 D25 -1.97701 0.00000 0.00000 0.00002 0.00002 -1.97699 D26 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D27 -3.12684 -0.00000 0.00000 0.00000 0.00000 -3.12684 D28 0.00136 -0.00000 0.00000 0.00000 0.00000 0.00136 D29 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D30 1.14594 0.00000 0.00000 0.00000 0.00000 1.14594 D31 -1.35999 0.00000 0.00000 0.00000 0.00000 -1.35999 D32 -2.66816 -0.00000 0.00000 0.00000 0.00000 -2.66816 D33 -3.02431 0.00000 0.00000 0.00000 0.00000 -3.02431 D34 0.75294 0.00000 0.00000 0.00000 0.00000 0.75294 D35 -0.55522 -0.00000 0.00000 0.00000 0.00000 -0.55522 D36 -0.92812 0.00000 0.00000 0.00000 0.00000 -0.92812 D37 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 -0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 0.00000 0.00000 0.00000 0.00000 -2.56471 D41 2.45216 0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07120 0.00000 0.00000 0.00000 0.00000 -0.07119 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 0.00000 0.00000 0.05475 D54 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 0.00000 0.00000 2.31572 D62 -0.03899 -0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 -0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10410 -0.00000 0.00000 0.00000 0.00000 -0.10409 D76 3.01146 -0.00000 0.00000 -0.00000 -0.00000 3.01146 D77 1.23211 -0.00000 0.00000 0.00000 0.00000 1.23211 D78 -1.93553 -0.00000 0.00000 -0.00000 -0.00000 -1.93553 D79 -2.69910 -0.00000 0.00000 0.00000 0.00000 -2.69910 D80 0.41645 -0.00000 0.00000 0.00000 0.00000 0.41645 D81 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14149 -0.00000 0.00000 -0.00001 -0.00001 3.14148 D84 -0.00025 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D85 -3.12848 -0.00000 0.00000 -0.00009 -0.00009 -3.12857 D86 0.01315 -0.00000 0.00000 -0.00009 -0.00009 0.01306 D87 0.01327 -0.00000 0.00000 -0.00009 -0.00009 0.01318 D88 -3.12828 -0.00000 0.00000 -0.00009 -0.00009 -3.12838 D89 -3.14097 0.00000 0.00000 -0.00001 -0.00001 -3.14098 D90 0.00155 -0.00000 0.00000 -0.00001 -0.00001 0.00154 D91 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14009 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 0.00001 0.00001 3.14016 D100 -0.00091 0.00000 0.00000 0.00001 0.00001 -0.00090 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.352097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709362 5.285937 7.306063 2 9 0 -1.132030 7.888696 3.767508 3 9 0 3.824080 9.716031 3.925511 4 8 0 3.137221 5.681925 4.877152 5 1 0 3.382490 5.430051 3.960838 6 7 0 5.340660 7.387229 0.975001 7 7 0 4.515215 5.989822 2.530338 8 7 0 5.004577 7.109629 3.115730 9 7 0 2.011224 7.549469 8.469798 10 7 0 -0.426719 9.364329 15.448279 11 6 0 4.736995 6.207085 1.248182 12 6 0 5.486767 7.928412 2.170742 13 6 0 4.929779 7.268132 4.558643 14 6 0 3.523757 6.994329 5.055544 15 6 0 2.376755 8.047385 4.913034 16 6 0 1.038651 7.524794 4.553909 17 6 0 0.082864 8.355014 4.103141 18 6 0 0.275890 9.786712 4.206007 19 6 0 1.551875 10.216148 4.186352 20 6 0 2.586326 9.399766 4.374121 21 6 0 3.027474 7.622842 6.287172 22 6 0 2.277763 6.933958 7.357451 23 6 0 1.070717 5.488964 8.885079 24 6 0 1.324052 6.746137 9.352993 25 6 0 0.940343 7.292945 10.667594 26 6 0 0.255222 6.518310 11.610198 27 6 0 -0.098554 7.045840 12.839086 28 6 0 0.231092 8.369214 13.147884 29 6 0 0.915580 9.152947 12.215306 30 6 0 1.264342 8.614994 10.988395 31 6 0 -0.132994 8.920111 14.420721 32 1 0 4.453406 5.489545 0.491679 33 1 0 5.923054 8.890440 2.394961 34 1 0 0.834136 6.469406 4.670660 35 1 0 -0.580810 10.405251 4.467077 36 1 0 3.631540 8.428687 6.690240 37 1 0 0.555383 4.676022 9.373846 38 1 0 -0.007204 5.490452 11.388480 39 1 0 -0.629104 6.437859 13.562542 40 1 0 1.170833 10.178694 12.455030 41 1 0 1.794381 9.215627 10.260239 42 1 0 5.267042 8.269204 4.807783 43 1 0 5.591566 6.537652 5.030692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231561 0.000000 3 F 5.960360 5.284614 0.000000 4 O 2.845205 4.932307 4.201357 0.000000 5 H 3.743081 5.144240 4.308813 0.981443 0.000000 6 N 7.595005 7.067198 4.053251 4.794788 4.071879 7 N 5.583530 6.085038 4.038416 2.738833 1.908596 8 N 5.634108 6.220105 2.973659 2.937339 2.483214 9 N 2.563002 5.666273 5.350793 4.202700 5.167497 10 N 9.353706 11.794717 12.286870 11.747786 12.725955 11 C 6.834690 6.604565 4.507128 4.000562 3.130011 12 C 6.900941 6.808797 3.006546 4.229862 3.724814 13 C 4.674237 6.144633 2.759644 2.414697 2.475887 14 C 3.357896 4.912767 2.962234 1.379723 1.914498 15 C 3.714511 3.694453 2.419573 2.484954 2.961185 16 C 3.610635 2.337243 3.599308 2.811521 3.198947 17 C 4.724769 1.343901 3.985049 4.132021 4.411710 18 C 5.649970 2.403536 3.559961 5.048458 5.356451 19 C 5.836469 3.577123 2.341169 4.852804 5.129204 20 C 5.127274 4.059246 1.353998 3.791948 4.069806 21 C 2.869963 4.870406 3.254760 2.401533 3.216551 22 C 1.744046 5.042410 4.680730 2.908287 3.875453 23 C 1.715336 6.066328 7.074349 4.513440 5.440213 24 C 2.543732 6.207691 6.672928 4.945026 5.919847 25 C 3.989908 7.229165 7.722886 6.399287 7.376655 26 C 4.707319 8.081474 9.056301 7.371524 8.335276 27 C 6.081132 9.169078 10.097960 8.701890 9.672214 28 C 6.768955 9.491072 9.988776 9.169084 10.147503 29 C 6.299566 8.783867 8.803246 8.416185 9.385193 30 C 4.983998 7.642730 7.592686 7.032628 8.001061 31 C 8.198772 10.749550 11.244615 10.595275 11.573604 32 H 7.348949 6.905366 5.481827 4.582764 3.631179 33 H 7.407196 7.256830 2.725779 4.921047 4.569544 34 H 3.018604 2.587639 4.476113 2.442738 2.842221 35 H 6.285865 2.669511 4.491255 6.025091 6.380959 36 H 3.735088 5.614762 3.055823 3.328113 4.062448 37 H 2.445280 6.678298 8.109897 5.281854 6.153191 38 H 4.433346 8.068210 9.393091 7.233357 8.164775 39 H 6.777823 9.914664 11.110789 9.496980 10.454726 40 H 7.123269 9.274713 8.944634 9.028391 9.979597 41 H 4.916996 7.244321 6.670747 6.577833 7.518985 42 H 5.272416 6.494234 2.225725 3.351859 3.511359 43 H 4.670718 6.973356 3.800990 2.603776 2.692840 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202649 6.631716 6.149769 0.000000 10 N 15.705011 14.236685 13.662884 7.611602 0.000000 11 C 1.353432 1.319210 2.091393 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204242 14.605621 13 C 3.609086 2.433097 1.453518 4.888173 12.315448 14 C 4.484010 2.892869 2.443153 3.775323 11.368030 15 C 4.972791 3.805761 3.318905 3.610000 10.981129 16 C 5.597749 4.305517 4.239020 4.034934 11.145335 17 C 6.194053 5.264368 5.171964 4.840988 11.401340 18 C 6.469066 5.932631 5.542197 5.118257 11.272123 19 C 5.715808 5.420849 4.766324 5.066565 11.466099 20 C 4.815671 4.329881 3.560367 4.530884 11.476788 21 C 5.798750 4.358202 3.772315 2.408735 9.944351 22 C 7.093832 5.403573 5.045648 1.298928 8.870312 23 C 9.187228 7.245561 7.168485 2.302758 7.767649 24 C 9.313157 7.569951 7.251333 1.377527 6.860950 25 C 10.645095 8.982916 8.578009 2.458231 5.386505 26 C 11.820496 10.043441 9.749975 3.742853 4.826565 27 C 13.055961 11.343382 10.981332 4.878061 3.505848 28 C 13.238243 11.693909 11.181092 5.072016 2.591290 29 C 12.208340 10.805616 10.183188 4.219053 3.506930 30 C 10.880802 9.433898 8.845017 2.834874 4.828224 31 C 14.597877 13.098613 12.548916 6.472234 1.157359 32 H 2.149889 2.100054 3.132747 8.594063 16.202760 33 H 2.148282 3.227061 2.129413 7.348759 14.523542 34 H 5.899920 4.285012 4.496695 4.121349 11.230645 35 H 7.507787 7.015443 6.624485 5.558408 11.031502 36 H 6.055550 4.902421 4.049971 2.562279 9.697842 37 H 10.039429 8.014982 8.054923 3.345665 7.735857 38 H 11.859088 9.958329 9.807041 4.102719 5.627155 39 H 13.963724 12.180898 11.888040 5.843206 3.487290 40 H 12.528800 11.279675 10.551743 4.847799 3.489255 41 H 10.106176 8.806823 8.110770 2.455358 5.645455 42 H 3.933639 3.308713 2.067981 4.952648 12.117688 43 H 4.151309 2.776764 2.082977 5.066564 12.358639 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481687 2.539346 0.000000 14 C 4.072801 3.612202 1.516172 0.000000 15 C 4.731657 4.148071 2.692723 1.563601 0.000000 16 C 5.132440 5.062424 3.899587 2.590132 1.480742 17 C 5.867310 5.754852 4.988123 3.820769 2.452039 18 C 6.439248 5.894813 5.303421 4.366664 2.817584 19 C 5.903424 4.977931 4.498848 3.876072 2.431466 20 C 4.958839 3.928400 3.173277 2.670065 1.470810 21 C 5.506201 4.804840 2.594685 1.469092 1.578584 22 C 6.625657 6.179692 3.870165 2.618190 2.687878 23 C 8.501734 8.398496 6.064308 4.790497 4.901876 24 C 8.810603 8.385148 6.021589 4.834084 4.744962 25 C 10.213667 9.657654 7.296266 6.185330 5.978915 26 C 11.294005 10.883969 8.493417 7.339851 7.189644 27 C 12.587100 12.074283 9.690163 8.585296 8.363764 28 C 12.906621 12.178427 9.852162 8.844089 8.515879 29 C 11.981616 11.103536 8.848209 7.919874 7.528644 30 C 10.617396 9.800575 7.522711 6.552117 6.202391 31 C 14.303604 13.513962 11.208090 10.236552 9.872011 32 H 1.080547 3.136106 4.464359 4.894638 5.513928 33 H 3.149958 1.079869 2.880972 4.053464 4.430312 34 H 5.197546 5.479532 4.174303 2.767262 2.220008 35 H 7.500995 6.944305 6.341647 5.369185 3.808622 36 H 5.981099 4.911008 2.752456 2.177437 2.208696 37 H 9.265876 9.315648 7.002896 5.730054 5.880674 38 H 11.218139 11.004275 8.612816 7.405093 7.358843 39 H 13.434722 13.015327 10.614175 9.482875 9.297298 40 H 12.413084 11.377946 9.217048 8.392189 7.929593 41 H 9.946229 8.985021 6.792028 5.917242 5.504230 42 H 4.147776 2.668033 1.085340 2.173876 2.900697 43 H 3.891909 3.181904 1.092883 2.117783 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639930 3.738555 4.072443 3.649119 2.647987 22 C 3.121591 4.174627 4.698648 4.621206 3.882741 23 C 4.785882 5.661892 6.402820 6.682500 6.159560 24 C 4.870213 5.629385 6.069201 6.227925 5.781371 25 C 6.118869 6.704872 6.957908 7.136216 6.837818 26 C 7.170634 7.730401 8.093512 8.394570 8.130046 27 C 8.376562 8.835360 9.065464 9.361868 9.187229 28 C 8.673039 9.045969 9.053645 9.244711 9.142652 29 C 7.833456 8.193738 8.059760 8.124000 8.021003 30 C 6.530091 6.990723 6.953471 6.993866 6.790592 31 C 10.033626 10.335298 10.259560 10.452789 10.419162 32 H 5.683705 6.352574 7.050781 6.664103 5.818004 33 H 5.512118 6.108385 5.997803 4.906505 3.912830 34 H 1.081342 2.107606 3.395888 3.845487 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390448 3.713419 2.720271 37 H 5.619684 6.445044 7.273502 7.654808 7.171872 38 H 7.207199 7.828793 8.374122 8.754060 8.438623 39 H 9.225958 9.677947 9.978907 10.341425 10.175410 40 H 8.335969 8.617630 8.306682 8.277538 8.240840 41 H 5.999354 6.448240 6.267829 6.160515 5.942009 42 H 4.300918 5.232550 5.251339 4.240193 2.941509 43 H 4.683034 5.874432 6.284338 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025040 2.507843 1.399269 27 C 7.282346 5.975594 4.407406 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821910 7.723105 6.623068 5.703596 4.229147 32 H 6.338136 7.345649 9.049405 9.481285 10.915269 33 H 5.014029 6.460825 8.788449 8.611798 9.788557 34 H 2.958760 3.085241 4.333424 4.716020 6.054148 35 H 4.906552 5.345612 6.812940 6.394512 7.102588 36 H 1.084779 2.124169 4.474048 3.904578 4.934754 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725607 2.737187 2.160209 39 H 8.228351 6.870164 5.066405 4.650823 3.402214 40 H 6.929789 6.143201 5.894756 4.629099 3.402293 41 H 4.454520 3.723688 4.037670 2.672580 2.142901 42 H 2.760804 4.149635 6.477903 6.206919 7.349204 43 H 3.054660 4.068433 6.032754 6.077617 7.347041 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420221 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929148 13.251446 13.649174 12.782024 11.406998 33 H 11.075735 12.195985 12.177662 11.026463 9.778884 34 H 6.963815 8.241684 8.708401 8.008102 6.685985 35 H 8.175050 9.033755 8.953270 7.990150 7.009793 36 H 6.265386 7.323536 7.298476 6.198980 4.910446 37 H 2.912970 4.248712 5.290387 5.314743 4.315657 38 H 1.083752 2.128810 3.382241 3.866398 3.397007 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628837 9.735916 9.743105 8.636413 7.371645 43 H 8.471531 9.675057 9.898389 8.962326 7.650780 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464602 4.165145 0.000000 34 H 10.099752 5.614546 6.077606 0.000000 35 H 10.073788 8.081540 6.992035 4.187409 0.000000 36 H 8.612407 6.909137 4.890161 3.967740 5.156854 37 H 6.630016 9.733925 9.761048 5.041219 7.628327 38 H 4.579614 11.774434 11.296515 6.840710 8.508236 39 H 2.672859 14.056268 13.178042 9.011528 9.923206 40 H 2.673562 13.262171 11.200366 8.629519 8.180891 41 H 4.594749 10.787903 8.888997 6.301364 6.373183 42 H 11.045028 5.197813 2.576430 4.786307 6.235074 43 H 11.252526 4.795474 3.548602 4.771522 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544996 0.000000 38 H 6.629264 2.244672 0.000000 39 H 8.327366 4.695983 2.451710 0.000000 40 H 6.507719 6.336551 4.950243 4.296534 0.000000 41 H 4.091371 4.788406 4.289005 4.949191 2.476574 42 H 2.498789 7.480617 8.879454 10.712804 8.882876 43 H 3.189328 6.905924 8.536060 10.559316 9.376613 41 42 43 41 H 0.000000 42 H 6.533328 0.000000 43 H 6.995593 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637208 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963797943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000067 -0.000052 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3009. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2333 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2025 713. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001189 0.000000051 -0.000000400 2 9 0.000000543 0.000001927 -0.000000417 3 9 0.000001673 -0.000000109 0.000000534 4 8 -0.000000481 -0.000000037 -0.000000085 5 1 -0.000000516 -0.000000149 -0.000000219 6 7 0.000000763 -0.000000368 0.000000316 7 7 -0.000000059 -0.000000406 0.000000002 8 7 0.000000338 -0.000000655 0.000000317 9 7 -0.000000193 -0.000000236 0.000000056 10 7 -0.000000288 -0.000000508 -0.000000597 11 6 0.000000156 -0.000000211 0.000000332 12 6 0.000000782 -0.000000768 0.000000486 13 6 0.000000047 -0.000000920 0.000000409 14 6 -0.000000060 -0.000000249 -0.000000042 15 6 0.000000563 0.000000045 0.000000129 16 6 0.000000207 0.000000937 -0.000000136 17 6 0.000000853 0.000001475 -0.000000166 18 6 0.000001572 0.000001331 0.000000143 19 6 0.000001126 0.000000756 0.000000300 20 6 0.000000863 0.000000145 0.000000403 21 6 0.000000104 -0.000000346 0.000000069 22 6 -0.000000314 -0.000000115 -0.000000051 23 6 -0.000001129 0.000000246 -0.000000600 24 6 -0.000000743 0.000000011 -0.000000275 25 6 -0.000000656 -0.000000005 -0.000000201 26 6 -0.000001065 0.000000128 -0.000000463 27 6 -0.000000987 0.000000329 -0.000000278 28 6 -0.000000601 -0.000000221 -0.000000043 29 6 -0.000000204 -0.000000349 0.000000281 30 6 -0.000000208 -0.000000403 0.000000011 31 6 -0.000000496 0.000000008 0.000000112 32 1 0.000000003 0.000000038 -0.000000036 33 1 0.000001197 -0.000000870 0.000000757 34 1 -0.000000181 0.000000960 -0.000000387 35 1 0.000001682 0.000001573 0.000000048 36 1 0.000000409 -0.000000562 0.000000354 37 1 -0.000001659 0.000000289 -0.000000695 38 1 -0.000001543 0.000000181 -0.000000654 39 1 -0.000001424 0.000000173 -0.000000604 40 1 0.000000352 -0.000000506 0.000000266 41 1 0.000000273 -0.000000354 0.000000160 42 1 0.000000585 -0.000000988 0.000000541 43 1 -0.000000094 -0.000001264 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000078 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 161 DE= 4.09D-12 DEPred=-4.35D-11 R=-9.40D-02 Trust test=-9.40D-02 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00152 0.00291 0.00407 0.00477 0.00939 Eigenvalues --- 0.01150 0.01539 0.01552 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02030 0.02076 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02216 0.02219 Eigenvalues --- 0.02234 0.02243 0.02285 0.02357 0.02446 Eigenvalues --- 0.02483 0.02539 0.02601 0.02625 0.02877 Eigenvalues --- 0.03624 0.03786 0.04484 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06633 0.06658 0.07507 Eigenvalues --- 0.08345 0.08524 0.09253 0.10699 0.12788 Eigenvalues --- 0.13254 0.14380 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16098 Eigenvalues --- 0.16919 0.17690 0.19837 0.20611 0.21173 Eigenvalues --- 0.22066 0.22538 0.22889 0.23047 0.24008 Eigenvalues --- 0.24153 0.24336 0.24501 0.24890 0.25027 Eigenvalues --- 0.25692 0.25927 0.26455 0.27304 0.28850 Eigenvalues --- 0.29933 0.30020 0.31266 0.32036 0.32579 Eigenvalues --- 0.33331 0.34322 0.34561 0.34970 0.35021 Eigenvalues --- 0.35246 0.35378 0.35398 0.35472 0.35492 Eigenvalues --- 0.35496 0.35691 0.35800 0.35891 0.36028 Eigenvalues --- 0.36205 0.36422 0.36870 0.41121 0.42717 Eigenvalues --- 0.42872 0.44316 0.45445 0.46215 0.46743 Eigenvalues --- 0.46903 0.47698 0.48437 0.49644 0.50423 Eigenvalues --- 0.51828 0.52196 0.52509 0.53023 0.53353 Eigenvalues --- 0.55286 0.56424 0.57025 0.59529 0.60767 Eigenvalues --- 0.65015 0.67758 1.40164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.78634015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62456 0.37544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 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0.00000 0.00000 -0.00000 0.00000 0.00154 D91 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D92 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14016 0.00000 -0.00000 0.00000 -0.00000 3.14016 D100 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 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 0.000017 0.000004 NO Predicted change in Energy=-1.699747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709347 5.285937 7.306057 2 9 0 -1.132026 7.888713 3.767506 3 9 0 3.824091 9.716032 3.925524 4 8 0 3.137217 5.681922 4.877149 5 1 0 3.382488 5.430047 3.960835 6 7 0 5.340654 7.387230 0.975001 7 7 0 4.515221 5.989815 2.530337 8 7 0 5.004577 7.109624 3.115731 9 7 0 2.011226 7.549464 8.469798 10 7 0 -0.426720 9.364332 15.448276 11 6 0 4.736997 6.207082 1.248181 12 6 0 5.486760 7.928412 2.170743 13 6 0 4.929779 7.268124 4.558644 14 6 0 3.523756 6.994324 5.055543 15 6 0 2.376758 8.047385 4.913035 16 6 0 1.038652 7.524800 4.553907 17 6 0 0.082870 8.355026 4.103141 18 6 0 0.275900 9.786722 4.206013 19 6 0 1.551886 10.216154 4.186361 20 6 0 2.586334 9.399768 4.374128 21 6 0 3.027475 7.622837 6.287172 22 6 0 2.277761 6.933954 7.357449 23 6 0 1.070704 5.488965 8.885074 24 6 0 1.324048 6.746135 9.352992 25 6 0 0.940342 7.292944 10.667593 26 6 0 0.255249 6.518300 11.610211 27 6 0 -0.098527 7.045831 12.839097 28 6 0 0.231092 8.369215 13.147882 29 6 0 0.915553 9.152956 12.215292 30 6 0 1.264315 8.615001 10.988382 31 6 0 -0.132994 8.920114 14.420718 32 1 0 4.453411 5.489542 0.491678 33 1 0 5.923041 8.890443 2.394963 34 1 0 0.834133 6.469413 4.670654 35 1 0 -0.580798 10.405263 4.467085 36 1 0 3.631544 8.428679 6.690242 37 1 0 0.555361 4.676026 9.373838 38 1 0 -0.007153 5.490434 11.388504 39 1 0 -0.629055 6.437843 13.562564 40 1 0 1.170786 10.178711 12.455006 41 1 0 1.794334 9.215641 10.260216 42 1 0 5.267045 8.269195 4.807785 43 1 0 5.591565 6.537641 5.030691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231557 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845208 4.932308 4.201360 0.000000 5 H 3.743084 5.144245 4.308820 0.981443 0.000000 6 N 7.595005 7.067189 4.053254 4.794786 4.071878 7 N 5.583536 6.085047 4.038428 2.738835 1.908598 8 N 5.634111 6.220104 2.973664 2.937339 2.483214 9 N 2.563002 5.666276 5.350788 4.202701 5.167498 10 N 9.353705 11.794714 12.286859 11.747787 12.725955 11 C 6.834693 6.604567 4.507138 4.000562 3.130011 12 C 6.900941 6.808786 3.006545 4.229859 3.724812 13 C 4.674241 6.144633 2.759645 2.414697 2.475886 14 C 3.357898 4.912767 2.962235 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961188 16 C 3.610633 2.337243 3.599310 2.811522 3.198952 17 C 4.724765 1.343901 3.985050 4.132022 4.411716 18 C 5.649966 2.403536 3.559962 5.048459 5.356456 19 C 5.836466 3.577123 2.341170 4.852805 5.129210 20 C 5.127272 4.059246 1.353998 3.791949 4.069811 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680727 2.908288 3.875454 23 C 1.715336 6.066326 7.074346 4.513443 5.440215 24 C 2.543732 6.207692 6.672924 4.945027 5.919849 25 C 3.989908 7.229167 7.722879 6.399288 7.376657 26 C 4.707320 8.081496 9.056298 7.371525 8.335278 27 C 6.081132 9.169097 10.097955 8.701891 9.672216 28 C 6.768955 9.491071 9.988767 9.169085 10.147504 29 C 6.299565 8.783847 8.803232 8.416187 9.385194 30 C 4.983998 7.642708 7.592673 7.032629 8.001062 31 C 8.198772 10.749548 11.244604 10.595276 11.573605 32 H 7.348953 6.905373 5.481839 4.582765 3.631180 33 H 7.407194 7.256811 2.725767 4.921043 4.569541 34 H 3.018603 2.587638 4.476114 2.442739 2.842224 35 H 6.285860 2.669511 4.491255 6.025092 6.380964 36 H 3.735089 5.614762 3.055818 3.328113 4.062448 37 H 2.445280 6.678292 8.109894 5.281857 6.153194 38 H 4.433347 8.068252 9.393093 7.233358 8.164777 39 H 6.777823 9.914694 11.110787 9.496981 10.454728 40 H 7.123268 9.274680 8.944617 9.028392 9.979597 41 H 4.916996 7.244281 6.670729 6.577834 7.518986 42 H 5.272419 6.494233 2.225723 3.351859 3.511359 43 H 4.670724 6.973357 3.800990 2.603777 2.692838 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202646 6.631719 6.149768 0.000000 10 N 15.705006 14.236687 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204238 14.605615 13 C 3.609086 2.433097 1.453518 4.888173 12.315447 14 C 4.484007 2.892872 2.443153 3.775323 11.368029 15 C 4.972785 3.805767 3.318905 3.610001 10.981126 16 C 5.597742 4.305525 4.239019 4.034936 11.145333 17 C 6.194045 5.264378 5.171964 4.840990 11.401335 18 C 6.469060 5.932641 5.542198 5.118256 11.272114 19 C 5.715804 5.420859 4.766326 5.066563 11.466089 20 C 4.815668 4.329890 3.560369 4.530882 11.476781 21 C 5.798748 4.358206 3.772315 2.408735 9.944349 22 C 7.093830 5.403576 5.045648 1.298928 8.870311 23 C 9.187227 7.245566 7.168488 2.302758 7.767648 24 C 9.313155 7.569955 7.251334 1.377527 6.860949 25 C 10.645092 8.982919 8.578009 2.458231 5.386504 26 C 11.820494 10.043443 9.749973 3.742853 4.826564 27 C 13.055958 11.343384 10.981330 4.878061 3.505848 28 C 13.238239 11.693911 11.181091 5.072015 2.591290 29 C 12.208335 10.805619 10.183189 4.219053 3.506930 30 C 10.880798 9.433902 8.845019 2.834873 4.828224 31 C 14.597872 13.098615 12.548914 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202762 33 H 2.148282 3.227062 2.129413 7.348751 14.523533 34 H 5.899913 4.285017 4.496694 4.121353 11.230647 35 H 7.507781 7.015453 6.624486 5.558408 11.031493 36 H 6.055548 4.902423 4.049970 2.562278 9.697840 37 H 10.039429 8.014988 8.054926 3.345665 7.735857 38 H 11.859086 9.958331 9.807038 4.102719 5.627155 39 H 13.963721 12.180900 11.888037 5.843205 3.487289 40 H 12.528794 11.279678 10.551744 4.847799 3.489255 41 H 10.106171 8.806827 8.110773 2.455358 5.645454 42 H 3.933639 3.308713 2.067981 4.952647 12.117686 43 H 4.151311 2.776761 2.082977 5.066564 12.358640 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612199 1.516171 0.000000 15 C 4.731658 4.148064 2.692723 1.563601 0.000000 16 C 5.132442 5.062415 3.899586 2.590132 1.480741 17 C 5.867313 5.754842 4.988123 3.820769 2.452039 18 C 6.439253 5.894803 5.303421 4.366664 2.817584 19 C 5.903431 4.977923 4.498849 3.876073 2.431467 20 C 4.958845 3.928393 3.173278 2.670065 1.470810 21 C 5.506202 4.804836 2.594685 1.469092 1.578584 22 C 6.625658 6.179689 3.870166 2.618190 2.687878 23 C 8.501737 8.398494 6.064311 4.790499 4.901876 24 C 8.810604 8.385145 6.021589 4.834085 4.744962 25 C 10.213668 9.657650 7.296265 6.185330 5.978914 26 C 11.294006 10.883965 8.493413 7.339850 7.189650 27 C 12.587102 12.074277 9.690159 8.585296 8.363768 28 C 12.906622 12.178422 9.852161 8.844089 8.515878 29 C 11.981616 11.103531 8.848212 7.919874 7.528636 30 C 10.617396 9.800572 7.522715 6.552117 6.202383 31 C 14.303604 13.513956 11.208089 10.236552 9.872009 32 H 1.080547 3.136106 4.464358 4.894640 5.513932 33 H 3.149958 1.079869 2.880973 4.053458 4.430299 34 H 5.197546 5.479523 4.174302 2.767263 2.220008 35 H 7.501000 6.944296 6.341647 5.369186 3.808622 36 H 5.981099 4.911005 2.752456 2.177437 2.208696 37 H 9.265879 9.315648 7.002900 5.730056 5.880673 38 H 11.218141 11.004270 8.612809 7.405093 7.358854 39 H 13.434723 13.015321 10.614169 9.482875 9.297306 40 H 12.413082 11.377941 9.217054 8.392189 7.929580 41 H 9.946228 8.985018 6.792036 5.917243 5.504215 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891907 3.181907 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121592 4.174627 4.698647 4.621204 3.882739 23 C 4.785881 5.661890 6.402815 6.682496 6.159558 24 C 4.870214 5.629386 6.069199 6.227922 5.781368 25 C 6.118871 6.704872 6.957904 7.136211 6.837814 26 C 7.170647 7.730418 8.093526 8.394578 8.130050 27 C 8.376572 8.835373 9.065474 9.361872 9.187230 28 C 8.673038 9.045967 9.053638 9.244703 9.142646 29 C 7.833445 8.193719 8.059737 8.123979 8.020990 30 C 6.530078 6.990703 6.953446 6.993845 6.790578 31 C 10.033624 10.335295 10.259552 10.452780 10.419155 32 H 5.683710 6.352582 7.050790 6.664113 5.818012 33 H 5.512102 6.108367 5.997784 4.906487 3.912815 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390446 3.713417 2.720269 37 H 5.619681 6.445039 7.273495 7.654802 7.171868 38 H 7.207223 7.828825 8.374150 8.754079 8.438634 39 H 9.225975 9.677970 9.978927 10.341437 10.175416 40 H 8.335950 8.617600 8.306646 8.277507 8.240820 41 H 5.999329 6.448204 6.267786 6.160480 5.941986 42 H 4.300917 5.232549 5.251338 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025040 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338138 7.345652 9.049409 9.481288 10.915272 33 H 5.014022 6.460819 8.788445 8.611792 9.788550 34 H 2.958761 3.085243 4.333425 4.716023 6.054152 35 H 4.906552 5.345611 6.812934 6.394509 7.102584 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725608 2.737187 2.160209 39 H 8.228351 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349203 43 H 3.054660 4.068435 6.032758 6.077619 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782025 11.406999 33 H 11.075727 12.195976 12.177653 11.026455 9.778877 34 H 6.963831 8.241697 8.708404 8.008095 6.685977 35 H 8.175066 9.033768 8.953262 7.990122 7.009764 36 H 6.265381 7.323532 7.298474 6.198980 4.910447 37 H 2.912971 4.248713 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628831 9.735911 9.743103 8.636415 7.371649 43 H 8.471524 9.675051 9.898390 8.962335 7.650790 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099753 5.614549 6.077593 0.000000 35 H 10.073779 8.081549 6.992016 4.187408 0.000000 36 H 8.612404 6.909139 4.890155 3.967740 5.156853 37 H 6.630016 9.733929 9.761045 5.041219 7.628318 38 H 4.579614 11.774441 11.296506 6.840736 8.508270 39 H 2.672859 14.056273 13.178032 9.011547 9.923230 40 H 2.673562 13.262170 11.200358 8.629505 8.180847 41 H 4.594748 10.787902 8.888992 6.301345 6.373133 42 H 11.045026 5.197813 2.576430 4.786306 6.235073 43 H 11.252527 4.795472 3.548608 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629258 2.244674 0.000000 39 H 8.327361 4.695984 2.451711 0.000000 40 H 6.507721 6.336551 4.950243 4.296534 0.000000 41 H 4.091376 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879445 10.712796 8.882881 43 H 3.189329 6.905931 8.536045 10.559305 9.376626 41 42 43 41 H 0.000000 42 H 6.533336 0.000000 43 H 6.995611 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964176868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000026 0.000020 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1996 1917. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001097 0.000000083 -0.000000445 2 9 0.000000486 0.000001908 -0.000000434 3 9 0.000001623 -0.000000171 0.000000455 4 8 -0.000000571 -0.000000054 -0.000000173 5 1 -0.000000521 -0.000000097 -0.000000213 6 7 0.000000747 -0.000000465 0.000000377 7 7 -0.000000084 -0.000000360 0.000000028 8 7 0.000000323 -0.000000664 0.000000361 9 7 -0.000000252 -0.000000202 0.000000007 10 7 -0.000000392 -0.000000283 -0.000000174 11 6 0.000000186 -0.000000203 0.000000181 12 6 0.000000809 -0.000000706 0.000000474 13 6 0.000000104 -0.000000846 0.000000417 14 6 0.000000000 -0.000000285 0.000000155 15 6 0.000000476 0.000000107 0.000000158 16 6 0.000000266 0.000000899 -0.000000191 17 6 0.000000919 0.000001475 -0.000000130 18 6 0.000001473 0.000001290 0.000000087 19 6 0.000001358 0.000000714 0.000000269 20 6 0.000000832 0.000000202 0.000000521 21 6 0.000000130 -0.000000312 0.000000068 22 6 -0.000000333 -0.000000103 -0.000000071 23 6 -0.000001178 0.000000216 -0.000000509 24 6 -0.000000698 -0.000000009 -0.000000296 25 6 -0.000000663 -0.000000051 -0.000000205 26 6 -0.000001103 0.000000084 -0.000000476 27 6 -0.000001074 0.000000042 -0.000000391 28 6 -0.000000548 -0.000000172 -0.000000118 29 6 -0.000000054 -0.000000257 0.000000091 30 6 -0.000000140 -0.000000323 -0.000000002 31 6 -0.000000495 -0.000000138 -0.000000005 32 1 -0.000000023 0.000000034 -0.000000024 33 1 0.000001215 -0.000000912 0.000000756 34 1 -0.000000177 0.000000957 -0.000000383 35 1 0.000001631 0.000001577 0.000000082 36 1 0.000000396 -0.000000597 0.000000348 37 1 -0.000001625 0.000000312 -0.000000713 38 1 -0.000001560 0.000000242 -0.000000647 39 1 -0.000001457 0.000000167 -0.000000581 40 1 0.000000372 -0.000000474 0.000000285 41 1 0.000000261 -0.000000382 0.000000210 42 1 0.000000610 -0.000001020 0.000000549 43 1 -0.000000168 -0.000001223 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000648 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 0.000000033 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 3.27D-11 DEPred=-1.70D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00152 0.00291 0.00407 0.00477 0.00939 Eigenvalues --- 0.01150 0.01539 0.01552 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02030 0.02076 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02216 0.02219 Eigenvalues --- 0.02234 0.02243 0.02285 0.02357 0.02446 Eigenvalues --- 0.02483 0.02539 0.02601 0.02625 0.02877 Eigenvalues --- 0.03624 0.03786 0.04484 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06633 0.06658 0.07507 Eigenvalues --- 0.08345 0.08524 0.09253 0.10699 0.12788 Eigenvalues --- 0.13254 0.14380 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16098 Eigenvalues --- 0.16919 0.17690 0.19837 0.20611 0.21173 Eigenvalues --- 0.22066 0.22538 0.22889 0.23047 0.24008 Eigenvalues --- 0.24153 0.24336 0.24501 0.24890 0.25027 Eigenvalues --- 0.25692 0.25927 0.26455 0.27304 0.28850 Eigenvalues --- 0.29933 0.30020 0.31266 0.32036 0.32579 Eigenvalues --- 0.33331 0.34322 0.34561 0.34970 0.35021 Eigenvalues --- 0.35246 0.35378 0.35398 0.35472 0.35492 Eigenvalues --- 0.35496 0.35691 0.35800 0.35891 0.36028 Eigenvalues --- 0.36205 0.36422 0.36870 0.41121 0.42717 Eigenvalues --- 0.42872 0.44316 0.45445 0.46215 0.46743 Eigenvalues --- 0.46903 0.47698 0.48437 0.49644 0.50423 Eigenvalues --- 0.51828 0.52196 0.52509 0.53023 0.53353 Eigenvalues --- 0.55286 0.56424 0.57025 0.59529 0.60767 Eigenvalues --- 0.65015 0.67758 1.40164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.23017357D-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= 1.51970022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 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2.10004 A44 2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 -0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 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0.00000 0.00000 -2.56471 D41 2.45217 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 0.00000 0.00000 0.00000 0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 -0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 -0.00000 0.00000 -0.00000 -0.00000 -0.10410 D76 3.01145 0.00000 0.00000 -0.00000 -0.00000 3.01145 D77 1.23210 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0.00000 0.00000 0.00000 0.00000 -0.00022 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D100 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00090 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.550717D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709349 5.285938 7.306058 2 9 0 -1.132027 7.888707 3.767505 3 9 0 3.824087 9.716033 3.925521 4 8 0 3.137219 5.681923 4.877150 5 1 0 3.382491 5.430048 3.960836 6 7 0 5.340655 7.387230 0.975001 7 7 0 4.515223 5.989815 2.530339 8 7 0 5.004577 7.109625 3.115731 9 7 0 2.011226 7.549465 8.469798 10 7 0 -0.426718 9.364331 15.448276 11 6 0 4.736999 6.207081 1.248182 12 6 0 5.486760 7.928414 2.170742 13 6 0 4.929779 7.268127 4.558644 14 6 0 3.523756 6.994326 5.055543 15 6 0 2.376757 8.047385 4.913035 16 6 0 1.038652 7.524798 4.553907 17 6 0 0.082868 8.355022 4.103141 18 6 0 0.275896 9.786719 4.206012 19 6 0 1.551881 10.216152 4.186360 20 6 0 2.586330 9.399768 4.374127 21 6 0 3.027475 7.622838 6.287172 22 6 0 2.277761 6.933955 7.357450 23 6 0 1.070705 5.488965 8.885074 24 6 0 1.324049 6.746136 9.352992 25 6 0 0.940342 7.292944 10.667593 26 6 0 0.255240 6.518304 11.610206 27 6 0 -0.098536 7.045835 12.839093 28 6 0 0.231093 8.369215 13.147883 29 6 0 0.915564 9.152952 12.215297 30 6 0 1.264325 8.614998 10.988386 31 6 0 -0.132992 8.920114 14.420719 32 1 0 4.453415 5.489539 0.491680 33 1 0 5.923038 8.890445 2.394961 34 1 0 0.834135 6.469410 4.670654 35 1 0 -0.580803 10.405258 4.467085 36 1 0 3.631542 8.428681 6.690242 37 1 0 0.555364 4.676026 9.373839 38 1 0 -0.007172 5.490440 11.388496 39 1 0 -0.629072 6.437850 13.562556 40 1 0 1.170805 10.178704 12.455014 41 1 0 1.794352 9.215635 10.260223 42 1 0 5.267044 8.269199 4.807784 43 1 0 5.591566 6.537646 5.030692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231556 0.000000 3 F 5.960360 5.284615 0.000000 4 O 2.845208 4.932308 4.201360 0.000000 5 H 3.743084 5.144245 4.308820 0.981443 0.000000 6 N 7.595004 7.067190 4.053255 4.794785 4.071877 7 N 5.583535 6.085048 4.038429 2.738835 1.908598 8 N 5.634111 6.220104 2.973664 2.937338 2.483213 9 N 2.563002 5.666276 5.350789 4.202701 5.167498 10 N 9.353705 11.794717 12.286860 11.747787 12.725956 11 C 6.834693 6.604569 4.507138 4.000562 3.130010 12 C 6.900940 6.808786 3.006545 4.229859 3.724811 13 C 4.674241 6.144633 2.759646 2.414697 2.475886 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961188 16 C 3.610632 2.337243 3.599309 2.811522 3.198952 17 C 4.724764 1.343901 3.985050 4.132022 4.411716 18 C 5.649965 2.403536 3.559962 5.048459 5.356457 19 C 5.836465 3.577122 2.341170 4.852805 5.129210 20 C 5.127272 4.059246 1.353999 3.791949 4.069811 21 C 2.869963 4.870407 3.254758 2.401532 3.216552 22 C 1.744046 5.042411 4.680728 2.908288 3.875455 23 C 1.715336 6.066325 7.074347 4.513443 5.440216 24 C 2.543732 6.207692 6.672925 4.945027 5.919849 25 C 3.989908 7.229167 7.722881 6.399288 7.376657 26 C 4.707320 8.081490 9.056298 7.371526 8.335279 27 C 6.081132 9.169092 10.097955 8.701891 9.672216 28 C 6.768956 9.491073 9.988768 9.169085 10.147504 29 C 6.299565 8.783856 8.803235 8.416186 9.385194 30 C 4.983998 7.642717 7.592676 7.032629 8.001062 31 C 8.198772 10.749550 11.244605 10.595276 11.573605 32 H 7.348952 6.905375 5.481840 4.582765 3.631179 33 H 7.407194 7.256811 2.725767 4.921043 4.569540 34 H 3.018603 2.587638 4.476114 2.442738 2.842224 35 H 6.285858 2.669511 4.491255 6.025091 6.380965 36 H 3.735089 5.614762 3.055819 3.328113 4.062448 37 H 2.445280 6.678292 8.109895 5.281857 6.153194 38 H 4.433347 8.068239 9.393092 7.233359 8.164777 39 H 6.777824 9.914685 11.110786 9.496982 10.454728 40 H 7.123268 9.274693 8.944620 9.028391 9.979597 41 H 4.916996 7.244296 6.670733 6.577833 7.518985 42 H 5.272419 6.494233 2.225723 3.351859 3.511358 43 H 4.670724 6.973357 3.800991 2.603777 2.692838 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202646 6.631719 6.149768 0.000000 10 N 15.705006 14.236687 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204238 14.605615 13 C 3.609086 2.433097 1.453518 4.888172 12.315446 14 C 4.484007 2.892872 2.443153 3.775323 11.368028 15 C 4.972786 3.805768 3.318905 3.610001 10.981127 16 C 5.597743 4.305525 4.239019 4.034937 11.145334 17 C 6.194046 5.264379 5.171965 4.840990 11.401337 18 C 6.469062 5.932643 5.542199 5.118256 11.272115 19 C 5.715806 5.420861 4.766327 5.066563 11.466090 20 C 4.815670 4.329892 3.560370 4.530882 11.476781 21 C 5.798748 4.358206 3.772315 2.408735 9.944349 22 C 7.093830 5.403576 5.045648 1.298928 8.870311 23 C 9.187227 7.245565 7.168487 2.302758 7.767649 24 C 9.313155 7.569955 7.251333 1.377527 6.860949 25 C 10.645092 8.982919 8.578009 2.458231 5.386504 26 C 11.820494 10.043444 9.749974 3.742853 4.826564 27 C 13.055958 11.343385 10.981330 4.878061 3.505848 28 C 13.238239 11.693911 11.181091 5.072015 2.591290 29 C 12.208336 10.805619 10.183188 4.219053 3.506930 30 C 10.880798 9.433901 8.845017 2.834873 4.828224 31 C 14.597873 13.098615 12.548914 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202762 33 H 2.148282 3.227062 2.129413 7.348751 14.523533 34 H 5.899912 4.285017 4.496693 4.121355 11.230649 35 H 7.507783 7.015455 6.624487 5.558407 11.031493 36 H 6.055549 4.902423 4.049971 2.562278 9.697839 37 H 10.039428 8.014987 8.054925 3.345665 7.735857 38 H 11.859087 9.958332 9.807040 4.102719 5.627155 39 H 13.963722 12.180901 11.888038 5.843205 3.487289 40 H 12.528794 11.279677 10.551742 4.847799 3.489255 41 H 10.106171 8.806825 8.110770 2.455358 5.645455 42 H 3.933639 3.308713 2.067981 4.952647 12.117686 43 H 4.151311 2.776761 2.082977 5.066563 12.358638 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612199 1.516171 0.000000 15 C 4.731660 4.148064 2.692723 1.563601 0.000000 16 C 5.132443 5.062415 3.899586 2.590132 1.480741 17 C 5.867314 5.754842 4.988123 3.820769 2.452039 18 C 6.439255 5.894805 5.303421 4.366664 2.817584 19 C 5.903433 4.977925 4.498849 3.876073 2.431467 20 C 4.958847 3.928394 3.173278 2.670065 1.470811 21 C 5.506202 4.804837 2.594685 1.469092 1.578584 22 C 6.625658 6.179689 3.870166 2.618190 2.687878 23 C 8.501736 8.398494 6.064311 4.790499 4.901875 24 C 8.810604 8.385145 6.021589 4.834085 4.744962 25 C 10.213668 9.657650 7.296265 6.185330 5.978914 26 C 11.294006 10.883965 8.493414 7.339851 7.189648 27 C 12.587102 12.074278 9.690160 8.585296 8.363766 28 C 12.906622 12.178422 9.852160 8.844089 8.515878 29 C 11.981616 11.103531 8.848210 7.919874 7.528638 30 C 10.617396 9.800571 7.522712 6.552116 6.202385 31 C 14.303604 13.513956 11.208088 10.236551 9.872009 32 H 1.080547 3.136106 4.464358 4.894640 5.513933 33 H 3.149958 1.079869 2.880973 4.053458 4.430300 34 H 5.197545 5.479523 4.174302 2.767262 2.220008 35 H 7.501003 6.944297 6.341647 5.369185 3.808622 36 H 5.981100 4.911006 2.752456 2.177437 2.208696 37 H 9.265878 9.315648 7.002899 5.730056 5.880672 38 H 11.218141 11.004271 8.612812 7.405093 7.358850 39 H 13.434723 13.015322 10.614171 9.482875 9.297303 40 H 12.413082 11.377940 9.217050 8.392188 7.929584 41 H 9.946228 8.985016 6.792032 5.917242 5.504220 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891907 3.181907 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121592 4.174627 4.698646 4.621204 3.882739 23 C 4.785881 5.661889 6.402814 6.682495 6.159557 24 C 4.870214 5.629385 6.069198 6.227922 5.781368 25 C 6.118871 6.704872 6.957904 7.136211 6.837814 26 C 7.170644 7.730413 8.093519 8.394573 8.130047 27 C 8.376569 8.835369 9.065469 9.361869 9.187228 28 C 8.673039 9.045967 9.053639 9.244704 9.142646 29 C 7.833449 8.193726 8.059744 8.123984 8.020992 30 C 6.530083 6.990710 6.953453 6.993850 6.790581 31 C 10.033625 10.335296 10.259553 10.452780 10.419155 32 H 5.683711 6.352584 7.050793 6.664115 5.818015 33 H 5.512102 6.108367 5.997785 4.906488 3.912816 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324212 36 H 3.479082 4.392221 4.390446 3.713417 2.720269 37 H 5.619681 6.445038 7.273494 7.654801 7.171868 38 H 7.207216 7.828814 8.374139 8.754071 8.438629 39 H 9.225970 9.677962 9.978918 10.341431 10.175412 40 H 8.335957 8.617611 8.306657 8.277516 8.240825 41 H 5.999339 6.448217 6.267800 6.160491 5.941992 42 H 4.300917 5.232549 5.251338 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025040 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014022 6.460819 8.788445 8.611792 9.788550 34 H 2.958761 3.085244 4.333426 4.716024 6.054153 35 H 4.906551 5.345609 6.812932 6.394507 7.102583 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725608 2.737187 2.160209 39 H 8.228351 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629099 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349202 43 H 3.054660 4.068435 6.032758 6.077618 7.347041 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929152 13.251450 13.649176 12.782026 11.406999 33 H 11.075728 12.195976 12.177653 11.026454 9.778877 34 H 6.963828 8.241696 8.708406 8.008100 6.685982 35 H 8.175057 9.033760 8.953262 7.990129 7.009771 36 H 6.265382 7.323532 7.298474 6.198979 4.910445 37 H 2.912971 4.248713 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628833 9.735912 9.743102 8.636413 7.371646 43 H 8.471526 9.675052 9.898388 8.962330 7.650785 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464592 4.165145 0.000000 34 H 10.099755 5.614549 6.077592 0.000000 35 H 10.073779 8.081553 6.992017 4.187408 0.000000 36 H 8.612404 6.909139 4.890155 3.967741 5.156853 37 H 6.630016 9.733928 9.761045 5.041219 7.628316 38 H 4.579614 11.774440 11.296508 6.840730 8.508255 39 H 2.672859 14.056272 13.178033 9.011543 9.923218 40 H 2.673562 13.262171 11.200357 8.629512 8.180860 41 H 4.594749 10.787903 8.888990 6.301354 6.373148 42 H 11.045025 5.197813 2.576430 4.786306 6.235073 43 H 11.252525 4.795472 3.548608 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629260 2.244674 0.000000 39 H 8.327362 4.695984 2.451711 0.000000 40 H 6.507719 6.336551 4.950243 4.296534 0.000000 41 H 4.091373 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879448 10.712799 8.882877 43 H 3.189328 6.905931 8.536051 10.559309 9.376619 41 42 43 41 H 0.000000 42 H 6.533331 0.000000 43 H 6.995602 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194841 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963708642 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000007 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2387 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2481 2406. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001084 0.000000149 -0.000000446 2 9 0.000000531 0.000001938 -0.000000421 3 9 0.000001338 -0.000000236 0.000000610 4 8 -0.000000547 -0.000000080 -0.000000176 5 1 -0.000000543 -0.000000066 -0.000000140 6 7 0.000000741 -0.000000418 0.000000346 7 7 -0.000000060 -0.000000301 0.000000088 8 7 0.000000341 -0.000000641 0.000000281 9 7 -0.000000211 -0.000000174 -0.000000017 10 7 -0.000000385 -0.000000300 -0.000000207 11 6 0.000000163 -0.000000247 0.000000166 12 6 0.000000801 -0.000000730 0.000000630 13 6 0.000000158 -0.000000832 0.000000341 14 6 0.000000017 -0.000000342 0.000000047 15 6 0.000000488 0.000000275 0.000000080 16 6 0.000000305 0.000000889 -0.000000158 17 6 0.000000769 0.000001418 -0.000000163 18 6 0.000001262 0.000001191 0.000000091 19 6 0.000001641 0.000000803 0.000000352 20 6 0.000001167 0.000000141 0.000000324 21 6 0.000000107 -0.000000308 0.000000138 22 6 -0.000000353 -0.000000161 -0.000000102 23 6 -0.000001203 0.000000164 -0.000000536 24 6 -0.000000712 -0.000000018 -0.000000237 25 6 -0.000000650 -0.000000036 -0.000000218 26 6 -0.000001120 0.000000075 -0.000000413 27 6 -0.000001018 0.000000191 -0.000000335 28 6 -0.000000562 -0.000000164 -0.000000085 29 6 -0.000000157 -0.000000355 0.000000179 30 6 -0.000000151 -0.000000265 0.000000032 31 6 -0.000000454 -0.000000191 -0.000000141 32 1 -0.000000021 0.000000027 -0.000000030 33 1 0.000001202 -0.000000928 0.000000732 34 1 -0.000000187 0.000000945 -0.000000370 35 1 0.000001586 0.000001619 0.000000064 36 1 0.000000402 -0.000000597 0.000000341 37 1 -0.000001645 0.000000299 -0.000000695 38 1 -0.000001518 0.000000194 -0.000000640 39 1 -0.000001399 0.000000145 -0.000000584 40 1 0.000000330 -0.000000460 0.000000248 41 1 0.000000224 -0.000000358 0.000000177 42 1 0.000000588 -0.000001038 0.000000537 43 1 -0.000000181 -0.000001217 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000047 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 Trust test= 0.00D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00152 0.00291 0.00407 0.00477 0.00939 Eigenvalues --- 0.01150 0.01539 0.01552 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02030 0.02076 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02216 0.02219 Eigenvalues --- 0.02234 0.02243 0.02285 0.02357 0.02446 Eigenvalues --- 0.02483 0.02539 0.02601 0.02625 0.02877 Eigenvalues --- 0.03624 0.03786 0.04484 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06633 0.06658 0.07507 Eigenvalues --- 0.08345 0.08524 0.09253 0.10699 0.12788 Eigenvalues --- 0.13254 0.14380 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16098 Eigenvalues --- 0.16919 0.17690 0.19837 0.20611 0.21173 Eigenvalues --- 0.22066 0.22538 0.22889 0.23047 0.24008 Eigenvalues --- 0.24153 0.24336 0.24501 0.24890 0.25027 Eigenvalues --- 0.25692 0.25927 0.26455 0.27304 0.28850 Eigenvalues --- 0.29933 0.30020 0.31266 0.32036 0.32579 Eigenvalues --- 0.33331 0.34322 0.34561 0.34970 0.35021 Eigenvalues --- 0.35246 0.35378 0.35398 0.35472 0.35492 Eigenvalues --- 0.35496 0.35691 0.35800 0.35891 0.36028 Eigenvalues --- 0.36205 0.36422 0.36870 0.41121 0.42717 Eigenvalues --- 0.42872 0.44316 0.45445 0.46215 0.46743 Eigenvalues --- 0.46903 0.47698 0.48437 0.49644 0.50423 Eigenvalues --- 0.51828 0.52196 0.52509 0.53023 0.53353 Eigenvalues --- 0.55286 0.56424 0.57025 0.59529 0.60767 Eigenvalues --- 0.65015 0.67758 1.40164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.99396268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51970022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 -0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12796 A25 2.10688 -0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 -0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10307 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13980 A41 2.05604 -0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10004 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 -0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 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1.18309 D23 2.24842 -0.00000 0.00000 -0.00002 -0.00002 2.24839 D24 0.09368 -0.00000 0.00000 -0.00002 -0.00002 0.09366 D25 -1.97700 -0.00000 0.00000 -0.00002 -0.00002 -1.97702 D26 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D28 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 D29 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D30 1.14594 0.00000 0.00000 -0.00000 -0.00000 1.14594 D31 -1.35999 -0.00000 0.00000 -0.00000 -0.00000 -1.35999 D32 -2.66816 0.00000 0.00000 -0.00000 -0.00000 -2.66816 D33 -3.02431 0.00000 0.00000 -0.00000 -0.00000 -3.02432 D34 0.75294 -0.00000 0.00000 -0.00000 -0.00000 0.75294 D35 -0.55522 0.00000 0.00000 -0.00000 -0.00000 -0.55522 D36 -0.92812 0.00000 0.00000 -0.00000 -0.00000 -0.92812 D37 2.84913 -0.00000 0.00000 0.00000 0.00000 2.84913 D38 1.54097 0.00000 0.00000 0.00000 0.00000 1.54097 D39 -0.04135 -0.00000 0.00000 -0.00000 -0.00000 -0.04135 D40 -2.56471 -0.00000 0.00000 -0.00000 -0.00000 -2.56471 D41 2.45216 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 -0.00001 -0.00001 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00001 -0.00001 -2.49651 D56 0.50365 0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00001 -0.00001 1.21945 D58 -2.06358 0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00001 0.00001 2.75120 D74 -0.24384 -0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 0.00000 0.00000 0.00000 0.00000 -0.10410 D76 3.01145 0.00000 0.00000 0.00000 0.00000 3.01146 D77 1.23210 0.00000 0.00000 0.00001 0.00001 1.23211 D78 -1.93553 0.00000 0.00000 0.00000 0.00000 -1.93553 D79 -2.69910 0.00000 0.00000 0.00000 0.00000 -2.69910 D80 0.41645 0.00000 0.00000 0.00000 0.00000 0.41645 D81 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D83 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D84 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D85 -3.12855 0.00000 0.00000 0.00012 0.00012 -3.12843 D86 0.01308 0.00000 0.00000 0.00012 0.00012 0.01320 D87 0.01320 0.00000 0.00000 0.00013 0.00013 0.01333 D88 -3.12835 0.00000 0.00000 0.00013 0.00013 -3.12822 D89 -3.14097 -0.00000 0.00000 0.00001 0.00001 -3.14097 D90 0.00154 0.00000 0.00000 0.00002 0.00002 0.00155 D91 0.00058 -0.00000 0.00000 0.00001 0.00001 0.00059 D92 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D94 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D95 -0.00022 -0.00000 0.00000 -0.00001 -0.00001 -0.00023 D96 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 0.00000 -0.00001 -0.00001 3.14015 D100 -0.00090 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00001 -0.00001 3.14117 D104 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-5.663571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709323 5.285936 7.306047 2 9 0 -1.132013 7.888782 3.767506 3 9 0 3.824132 9.716030 3.925554 4 8 0 3.137193 5.681919 4.877139 5 1 0 3.382468 5.430040 3.960827 6 7 0 5.340636 7.387221 0.974999 7 7 0 4.515216 5.989794 2.530333 8 7 0 5.004574 7.109601 3.115730 9 7 0 2.011232 7.549453 8.469800 10 7 0 -0.426744 9.364337 15.448262 11 6 0 4.736983 6.207070 1.248176 12 6 0 5.486749 7.928397 2.170743 13 6 0 4.929781 7.268094 4.558644 14 6 0 3.523754 6.994313 5.055542 15 6 0 2.376772 8.047393 4.913042 16 6 0 1.038659 7.524832 4.553909 17 6 0 0.082889 8.355075 4.103147 18 6 0 0.275941 9.786768 4.206030 19 6 0 1.551933 10.216182 4.186384 20 6 0 2.586368 9.399778 4.374148 21 6 0 3.027483 7.622824 6.287175 22 6 0 2.277759 6.933946 7.357448 23 6 0 1.070682 5.488965 8.885064 24 6 0 1.324044 6.746129 9.352990 25 6 0 0.940340 7.292937 10.667592 26 6 0 0.255354 6.518257 11.610257 27 6 0 -0.098429 7.045792 12.839140 28 6 0 0.231080 8.369214 13.147876 29 6 0 0.915439 9.152990 12.215240 30 6 0 1.264207 8.615032 10.988332 31 6 0 -0.133012 8.920117 14.420708 32 1 0 4.453394 5.489534 0.491670 33 1 0 5.923027 8.890427 2.394966 34 1 0 0.834124 6.469447 4.670647 35 1 0 -0.580748 10.405319 4.467105 36 1 0 3.631564 8.428655 6.690251 37 1 0 0.555319 4.676034 9.373820 38 1 0 -0.006954 5.490358 11.388592 39 1 0 -0.628873 6.437775 13.562644 40 1 0 1.170588 10.178775 12.454916 41 1 0 1.794148 9.215700 10.260132 42 1 0 5.267062 8.269158 4.807791 43 1 0 5.591556 6.537598 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231564 0.000000 3 F 5.960359 5.284618 0.000000 4 O 2.845208 4.932307 4.201363 0.000000 5 H 3.743084 5.144251 4.308830 0.981443 0.000000 6 N 7.594998 7.067166 4.053259 4.794780 4.071873 7 N 5.583538 6.085060 4.038449 2.738838 1.908601 8 N 5.634110 6.220100 2.973673 2.937338 2.483212 9 N 2.563002 5.666277 5.350779 4.202700 5.167498 10 N 9.353705 11.794691 12.286841 11.747787 12.725956 11 C 6.834692 6.604566 4.507155 4.000560 3.130009 12 C 6.900934 6.808761 3.006541 4.229853 3.724806 13 C 4.674240 6.144631 2.759647 2.414697 2.475884 14 C 3.357898 4.912766 2.962236 1.379723 1.914500 15 C 3.714513 3.694452 2.419573 2.484955 2.961195 16 C 3.610638 2.337243 3.599311 2.811521 3.198959 17 C 4.724771 1.343901 3.985052 4.132021 4.411723 18 C 5.649971 2.403536 3.559962 5.048458 5.356464 19 C 5.836471 3.577124 2.341170 4.852807 5.129219 20 C 5.127274 4.059246 1.353999 3.791951 4.069819 21 C 2.869963 4.870408 3.254753 2.401531 3.216553 22 C 1.744046 5.042414 4.680722 2.908287 3.875455 23 C 1.715336 6.066332 7.074342 4.513443 5.440215 24 C 2.543733 6.207697 6.672916 4.945027 5.919849 25 C 3.989909 7.229167 7.722869 6.399288 7.376657 26 C 4.707320 8.081575 9.056301 7.371522 8.335277 27 C 6.081133 9.169159 10.097954 8.701888 9.672215 28 C 6.768956 9.491057 9.988751 9.169086 10.147505 29 C 6.299566 8.783762 8.803204 8.416190 9.385197 30 C 4.983998 7.642620 7.592645 7.032633 8.001065 31 C 8.198773 10.749528 11.244587 10.595277 11.573606 32 H 7.348953 6.905379 5.481860 4.582765 3.631180 33 H 7.407184 7.256773 2.725744 4.921035 4.569534 34 H 3.018610 2.587638 4.476116 2.442738 2.842230 35 H 6.285865 2.669511 4.491255 6.025091 6.380972 36 H 3.735089 5.614762 3.055808 3.328113 4.062449 37 H 2.445280 6.678293 8.109889 5.281858 6.153194 38 H 4.433347 8.068404 9.393107 7.233352 8.164773 39 H 6.777824 9.914801 11.110793 9.496977 10.454725 40 H 7.123268 9.274541 8.944576 9.028397 9.979601 41 H 4.916996 7.244123 6.670685 6.577841 7.518991 42 H 5.272419 6.494231 2.225719 3.351859 3.511357 43 H 4.670724 6.973356 3.800991 2.603778 2.692833 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202640 6.631723 6.149768 0.000000 10 N 15.705000 14.236693 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320616 2.198035 1.340119 7.204230 14.605610 13 C 3.609086 2.433096 1.453518 4.888173 12.315453 14 C 4.484002 2.892877 2.443152 3.775323 11.368029 15 C 4.972776 3.805780 3.318905 3.609999 10.981116 16 C 5.597726 4.305537 4.239017 4.034936 11.145319 17 C 6.194025 5.264392 5.171961 4.840991 11.401315 18 C 6.469043 5.932657 5.542197 5.118256 11.272090 19 C 5.715793 5.420877 4.766328 5.066562 11.466068 20 C 4.815662 4.329908 3.560373 4.530877 11.476764 21 C 5.798742 4.358211 3.772314 2.408734 9.944349 22 C 7.093824 5.403581 5.045647 1.298928 8.870311 23 C 9.187221 7.245568 7.168486 2.302757 7.767648 24 C 9.313149 7.569958 7.251333 1.377527 6.860949 25 C 10.645086 8.982923 8.578009 2.458231 5.386504 26 C 11.820487 10.043442 9.749963 3.742852 4.826563 27 C 13.055951 11.343384 10.981322 4.878061 3.505847 28 C 13.238233 11.693917 11.181093 5.072015 2.591289 29 C 12.208330 10.805630 10.183200 4.219053 3.506930 30 C 10.880793 9.433912 8.845030 2.834874 4.828224 31 C 14.597866 13.098620 12.548917 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594067 16.202762 33 H 2.148282 3.227062 2.129413 7.348739 14.523523 34 H 5.899896 4.285027 4.496690 4.121355 11.230636 35 H 7.507763 7.015469 6.624485 5.558408 11.031464 36 H 6.055544 4.902428 4.049971 2.562278 9.697842 37 H 10.039422 8.014991 8.054925 3.345665 7.735857 38 H 11.859078 9.958324 9.807019 4.102718 5.627154 39 H 13.963714 12.180896 11.888023 5.843205 3.487288 40 H 12.528790 11.279692 10.551762 4.847800 3.489255 41 H 10.106167 8.806842 8.110794 2.455359 5.645454 42 H 3.933640 3.308714 2.067981 4.952647 12.117693 43 H 4.151315 2.776753 2.082976 5.066565 12.358653 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612191 1.516171 0.000000 15 C 4.731662 4.148050 2.692723 1.563602 0.000000 16 C 5.132442 5.062396 3.899585 2.590132 1.480741 17 C 5.867313 5.754818 4.988122 3.820769 2.452039 18 C 6.439256 5.894781 5.303421 4.366665 2.817584 19 C 5.903439 4.977906 4.498851 3.876075 2.431468 20 C 4.958854 3.928380 3.173280 2.670067 1.470810 21 C 5.506202 4.804828 2.594685 1.469092 1.578584 22 C 6.625657 6.179681 3.870166 2.618190 2.687879 23 C 8.501735 8.398487 6.064310 4.790498 4.901876 24 C 8.810603 8.385137 6.021589 4.834084 4.744962 25 C 10.213667 9.657643 7.296266 6.185330 5.978912 26 C 11.294005 10.883952 8.493395 7.339847 7.189670 27 C 12.587101 12.074266 9.690146 8.585293 8.363783 28 C 12.906621 12.178416 9.852165 8.844090 8.515871 29 C 11.981616 11.103532 8.848234 7.919878 7.528608 30 C 10.617396 9.800572 7.522737 6.552121 6.202352 31 C 14.303603 13.513951 11.208094 10.236552 9.872000 32 H 1.080547 3.136106 4.464358 4.894642 5.513940 33 H 3.149958 1.079869 2.880973 4.053446 4.430275 34 H 5.197543 5.479505 4.174301 2.767262 2.220008 35 H 7.501004 6.944274 6.341647 5.369186 3.808622 36 H 5.981100 4.911000 2.752457 2.177437 2.208695 37 H 9.265877 9.315642 7.002900 5.730057 5.880672 38 H 11.218139 11.004251 8.612775 7.405086 7.358895 39 H 13.434722 13.015306 10.614145 9.482870 9.297332 40 H 12.413083 11.377946 9.217088 8.392194 7.929535 41 H 9.946229 8.985024 6.792078 5.917250 5.504159 42 H 4.147776 2.668033 1.085340 2.173875 2.900695 43 H 3.891904 3.181913 1.092883 2.117785 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726215 2.348636 1.331100 0.000000 21 C 2.639932 3.738557 4.072444 3.649121 2.647985 22 C 3.121594 4.174630 4.698649 4.621206 3.882737 23 C 4.785884 5.661895 6.402819 6.682498 6.159556 24 C 4.870216 5.629389 6.069201 6.227922 5.781365 25 C 6.118869 6.704871 6.957902 7.136208 6.837808 26 C 7.170691 7.730481 8.093588 8.394620 8.130071 27 C 8.376605 8.835422 9.065522 9.361905 9.187245 28 C 8.673029 9.045954 9.053622 9.244689 9.142633 29 C 7.833395 8.193647 8.059657 8.123917 8.020949 30 C 6.530024 6.990627 6.953363 6.993781 6.790535 31 C 10.033612 10.335277 10.259531 10.452761 10.419140 32 H 5.683717 6.352590 7.050801 6.664127 5.818027 33 H 5.512072 6.108330 5.997746 4.906452 3.912786 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185493 1.088432 2.159376 3.324210 36 H 3.479082 4.392221 4.390447 3.713417 2.720266 37 H 5.619681 6.445040 7.273494 7.654801 7.171865 38 H 7.207308 7.828945 8.374268 8.754162 8.438680 39 H 9.226032 9.678054 9.979011 10.341495 10.175446 40 H 8.335870 8.617483 8.306514 8.277405 8.240757 41 H 5.999232 6.448065 6.267633 6.160361 5.941911 42 H 4.300915 5.232547 5.251337 4.240193 2.941508 43 H 4.683035 5.874433 6.284339 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615178 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102455 4.727504 3.025042 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419865 28 C 7.446219 6.306976 5.212709 4.269677 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772729 2.484095 1.398463 31 C 8.821908 7.723104 6.623069 5.703596 4.229147 32 H 6.338141 7.345653 9.049409 9.481289 10.915273 33 H 5.014009 6.460807 8.788434 8.611780 9.788538 34 H 2.958762 3.085246 4.333431 4.716027 6.054153 35 H 4.906554 5.345613 6.812939 6.394512 7.102582 36 H 1.084779 2.124169 4.474047 3.904576 4.934752 37 H 4.931789 3.482918 1.079508 2.208318 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870164 5.066407 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054661 4.068436 6.032758 6.077619 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929157 13.251454 13.649177 12.782023 11.406997 33 H 11.075707 12.195958 12.177643 11.026452 9.778875 34 H 6.963874 8.241730 8.708398 8.008052 6.685930 35 H 8.175141 9.033827 8.953244 7.990025 7.009665 36 H 6.265371 7.323523 7.298476 6.198992 4.910461 37 H 2.912974 4.248715 5.290388 5.314743 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401880 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628813 9.735897 9.743108 8.636439 7.371674 43 H 8.471493 9.675027 9.898399 8.962375 7.650833 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464582 4.165145 0.000000 34 H 10.099744 5.614552 6.077566 0.000000 35 H 10.073754 8.081560 6.991978 4.187408 0.000000 36 H 8.612406 6.909141 4.890144 3.967741 5.156855 37 H 6.630017 9.733928 9.761035 5.041221 7.628317 38 H 4.579615 11.774447 11.296480 6.840820 8.508412 39 H 2.672859 14.056278 13.178009 9.011602 9.923334 40 H 2.673562 13.262166 11.200362 8.629436 8.180686 41 H 4.594748 10.787898 8.888998 6.301262 6.372950 42 H 11.045032 5.197813 2.576429 4.786305 6.235073 43 H 11.252538 4.795467 3.548619 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629239 2.244678 0.000000 39 H 8.327347 4.695986 2.451711 0.000000 40 H 6.507741 6.336550 4.950243 4.296533 0.000000 41 H 4.091404 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879410 10.712771 8.882919 43 H 3.189330 6.905934 8.535983 10.559263 9.376691 41 42 43 41 H 0.000000 42 H 6.533383 0.000000 43 H 6.995688 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966534202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000090 0.000071 -0.000047 Rot= 1.000000 -0.000001 0.000001 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1756 1318. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000997 0.000000239 -0.000000397 2 9 0.000000669 0.000002057 -0.000000415 3 9 0.000001304 -0.000000327 0.000000587 4 8 -0.000000579 -0.000000119 -0.000000143 5 1 -0.000000535 0.000000029 -0.000000232 6 7 0.000000721 -0.000000463 0.000000679 7 7 -0.000000171 -0.000000358 0.000000159 8 7 0.000000269 -0.000000588 0.000000288 9 7 -0.000000244 -0.000000127 -0.000000114 10 7 -0.000000641 0.000000171 0.000000748 11 6 0.000000258 -0.000000189 -0.000000055 12 6 0.000000890 -0.000000607 0.000000373 13 6 0.000000380 -0.000000835 0.000000257 14 6 0.000000007 -0.000000296 0.000000172 15 6 0.000000428 0.000000197 0.000000066 16 6 0.000000436 0.000000801 -0.000000164 17 6 0.000000563 0.000001196 -0.000000171 18 6 0.000001257 0.000001387 0.000000106 19 6 0.000001679 0.000000540 0.000000410 20 6 0.000001278 0.000000286 0.000000295 21 6 0.000000063 -0.000000164 0.000000092 22 6 -0.000000390 -0.000000091 -0.000000116 23 6 -0.000001309 0.000000029 -0.000000368 24 6 -0.000000716 -0.000000117 -0.000000265 25 6 -0.000000669 -0.000000185 -0.000000252 26 6 -0.000001250 0.000000019 -0.000000286 27 6 -0.000001082 -0.000000125 -0.000000522 28 6 -0.000000476 -0.000000013 -0.000000187 29 6 -0.000000019 -0.000000387 -0.000000044 30 6 -0.000000040 0.000000041 0.000000169 31 6 -0.000000263 -0.000000669 -0.000000933 32 1 -0.000000041 0.000000002 0.000000024 33 1 0.000001203 -0.000001001 0.000000721 34 1 -0.000000171 0.000001006 -0.000000332 35 1 0.000001525 0.000001607 0.000000043 36 1 0.000000415 -0.000000695 0.000000336 37 1 -0.000001618 0.000000355 -0.000000681 38 1 -0.000001577 0.000000290 -0.000000647 39 1 -0.000001460 0.000000149 -0.000000595 40 1 0.000000387 -0.000000435 0.000000271 41 1 0.000000228 -0.000000407 0.000000257 42 1 0.000000591 -0.000001057 0.000000557 43 1 -0.000000307 -0.000001145 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000946 RMS 0.000000082 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.96D-11 DEPred=-5.66D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 2.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00152 0.00291 0.00407 0.00477 0.00939 Eigenvalues --- 0.01150 0.01539 0.01552 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02030 0.02076 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02216 0.02219 Eigenvalues --- 0.02234 0.02243 0.02285 0.02357 0.02446 Eigenvalues --- 0.02483 0.02539 0.02601 0.02625 0.02877 Eigenvalues --- 0.03624 0.03786 0.04484 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06633 0.06658 0.07507 Eigenvalues --- 0.08345 0.08524 0.09253 0.10699 0.12788 Eigenvalues --- 0.13254 0.14380 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16098 Eigenvalues --- 0.16919 0.17690 0.19837 0.20611 0.21173 Eigenvalues --- 0.22066 0.22538 0.22889 0.23047 0.24008 Eigenvalues --- 0.24153 0.24336 0.24501 0.24890 0.25027 Eigenvalues --- 0.25692 0.25927 0.26455 0.27304 0.28850 Eigenvalues --- 0.29933 0.30020 0.31266 0.32036 0.32579 Eigenvalues --- 0.33331 0.34322 0.34561 0.34970 0.35021 Eigenvalues --- 0.35246 0.35378 0.35398 0.35472 0.35492 Eigenvalues --- 0.35496 0.35691 0.35800 0.35891 0.36028 Eigenvalues --- 0.36205 0.36422 0.36870 0.41121 0.42717 Eigenvalues --- 0.42872 0.44316 0.45445 0.46215 0.46743 Eigenvalues --- 0.46903 0.47698 0.48437 0.49644 0.50423 Eigenvalues --- 0.51828 0.52196 0.52509 0.53023 0.53353 Eigenvalues --- 0.55286 0.56424 0.57025 0.59529 0.60767 Eigenvalues --- 0.65015 0.67758 1.40164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.75155981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62841 0.37159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 -0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.736650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709337 5.285935 7.306053 2 9 0 -1.132018 7.888756 3.767511 3 9 0 3.824117 9.716029 3.925541 4 8 0 3.137203 5.681920 4.877142 5 1 0 3.382474 5.430044 3.960829 6 7 0 5.340643 7.387224 0.974998 7 7 0 4.515214 5.989804 2.530333 8 7 0 5.004574 7.109610 3.115729 9 7 0 2.011230 7.549457 8.469799 10 7 0 -0.426739 9.364336 15.448265 11 6 0 4.736985 6.207076 1.248176 12 6 0 5.486755 7.928402 2.170742 13 6 0 4.929780 7.268105 4.558643 14 6 0 3.523755 6.994317 5.055542 15 6 0 2.376768 8.047390 4.913040 16 6 0 1.038657 7.524820 4.553911 17 6 0 0.082882 8.355056 4.103148 18 6 0 0.275926 9.786750 4.206026 19 6 0 1.551915 10.216171 4.186377 20 6 0 2.586355 9.399774 4.374141 21 6 0 3.027482 7.622828 6.287175 22 6 0 2.277761 6.933949 7.357449 23 6 0 1.070694 5.488964 8.885069 24 6 0 1.324047 6.746131 9.352991 25 6 0 0.940341 7.292940 10.667592 26 6 0 0.255313 6.518274 11.610239 27 6 0 -0.098468 7.045807 12.839123 28 6 0 0.231082 8.369215 13.147877 29 6 0 0.915481 9.152978 12.215259 30 6 0 1.264248 8.615021 10.988351 31 6 0 -0.133009 8.920117 14.420710 32 1 0 4.453396 5.489539 0.491671 33 1 0 5.923037 8.890431 2.394964 34 1 0 0.834128 6.469434 4.670653 35 1 0 -0.580766 10.405298 4.467100 36 1 0 3.631558 8.428663 6.690248 37 1 0 0.555340 4.676029 9.373829 38 1 0 -0.007031 5.490387 11.388558 39 1 0 -0.628945 6.437802 13.562612 40 1 0 1.170661 10.178751 12.454949 41 1 0 1.794219 9.215678 10.260164 42 1 0 5.267056 8.269171 4.807788 43 1 0 5.591560 6.537614 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845208 4.932307 4.201361 0.000000 5 H 3.743084 5.144247 4.308824 0.981443 0.000000 6 N 7.595002 7.067178 4.053256 4.794783 4.071875 7 N 5.583537 6.085052 4.038437 2.738836 1.908599 8 N 5.634110 6.220101 2.973668 2.937338 2.483212 9 N 2.563002 5.666273 5.350783 4.202701 5.167499 10 N 9.353705 11.794693 12.286848 11.747788 12.725956 11 C 6.834692 6.604566 4.507145 4.000561 3.130010 12 C 6.900937 6.808774 3.006542 4.229856 3.724809 13 C 4.674240 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714513 3.694453 2.419573 2.484954 2.961191 16 C 3.610637 2.337243 3.599310 2.811522 3.198955 17 C 4.724770 1.343901 3.985051 4.132021 4.411719 18 C 5.649971 2.403536 3.559962 5.048459 5.356459 19 C 5.836470 3.577123 2.341170 4.852806 5.129214 20 C 5.127274 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254755 2.401532 3.216552 22 C 1.744046 5.042411 4.680725 2.908288 3.875455 23 C 1.715336 6.066329 7.074344 4.513443 5.440216 24 C 2.543733 6.207692 6.672920 4.945028 5.919850 25 C 3.989908 7.229163 7.722874 6.399289 7.376657 26 C 4.707320 8.081540 9.056301 7.371524 8.335278 27 C 6.081132 9.169129 10.097955 8.701890 9.672216 28 C 6.768956 9.491057 9.988758 9.169086 10.147505 29 C 6.299566 8.783789 8.803216 8.416189 9.385196 30 C 4.983998 7.642649 7.592657 7.032632 8.001064 31 C 8.198772 10.749529 11.244594 10.595277 11.573606 32 H 7.348953 6.905376 5.481849 4.582765 3.631180 33 H 7.407189 7.256793 2.725755 4.921039 4.569537 34 H 3.018608 2.587638 4.476115 2.442738 2.842227 35 H 6.285865 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055813 3.328113 4.062448 37 H 2.445280 6.678293 8.109892 5.281858 6.153194 38 H 4.433347 8.068341 9.393102 7.233355 8.164775 39 H 6.777824 9.914755 11.110791 9.496979 10.454726 40 H 7.123268 9.274589 8.944593 9.028396 9.979600 41 H 4.916996 7.244179 6.670703 6.577839 7.518989 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670723 6.973356 3.800990 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149768 0.000000 10 N 15.705003 14.236690 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204234 14.605613 13 C 3.609086 2.433097 1.453518 4.888174 12.315452 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972781 3.805773 3.318905 3.609999 10.981119 16 C 5.597735 4.305531 4.239018 4.034934 11.145320 17 C 6.194035 5.264384 5.171962 4.840988 11.401318 18 C 6.469051 5.932648 5.542197 5.118254 11.272095 19 C 5.715798 5.420867 4.766326 5.066561 11.466073 20 C 4.815665 4.329898 3.560370 4.530879 11.476769 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569957 7.251333 1.377527 6.860949 25 C 10.645089 8.982921 8.578009 2.458231 5.386504 26 C 11.820490 10.043442 9.749967 3.742852 4.826564 27 C 13.055954 11.343384 10.981325 4.878061 3.505847 28 C 13.238236 11.693914 11.181093 5.072015 2.591289 29 C 12.208333 10.805625 10.183196 4.219053 3.506930 30 C 10.880796 9.433908 8.845026 2.834874 4.828224 31 C 14.597869 13.098618 12.548916 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348746 14.523529 34 H 5.899905 4.285022 4.496692 4.121351 11.230636 35 H 7.507772 7.015460 6.624485 5.558406 11.031469 36 H 6.055546 4.902425 4.049970 2.562278 9.697842 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859082 9.958327 9.807027 4.102719 5.627154 39 H 13.963717 12.180898 11.888029 5.843205 3.487288 40 H 12.528792 11.279686 10.551756 4.847799 3.489255 41 H 10.106169 8.806836 8.110786 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952648 12.117692 43 H 4.151313 2.776757 2.082976 5.066566 12.358651 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731660 4.148057 2.692723 1.563602 0.000000 16 C 5.132442 5.062406 3.899586 2.590132 1.480741 17 C 5.867313 5.754830 4.988122 3.820769 2.452039 18 C 6.439254 5.894792 5.303421 4.366664 2.817584 19 C 5.903434 4.977914 4.498850 3.876074 2.431467 20 C 4.958849 3.928386 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790498 4.901876 24 C 8.810604 8.385141 6.021590 4.834085 4.744961 25 C 10.213667 9.657647 7.296267 6.185330 5.978912 26 C 11.294006 10.883958 8.493403 7.339848 7.189661 27 C 12.587101 12.074272 9.690152 8.585294 8.363776 28 C 12.906621 12.178420 9.852165 8.844090 8.515872 29 C 11.981616 11.103533 8.848227 7.919877 7.528617 30 C 10.617396 9.800573 7.522730 6.552120 6.202363 31 C 14.303604 13.513954 11.208093 10.236552 9.872002 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053453 4.430288 34 H 5.197545 5.479515 4.174302 2.767262 2.220008 35 H 7.501001 6.944285 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208695 37 H 9.265878 9.315645 7.002900 5.730057 5.880672 38 H 11.218140 11.004259 8.612789 7.405089 7.358878 39 H 13.434722 13.015313 10.614156 9.482872 9.297321 40 H 12.413083 11.377946 9.217076 8.392192 7.929551 41 H 9.946229 8.985023 6.792064 5.917248 5.504179 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649120 2.647985 22 C 3.121592 4.174628 4.698648 4.621205 3.882738 23 C 4.785883 5.661893 6.402818 6.682498 6.159557 24 C 4.870213 5.629385 6.069199 6.227921 5.781366 25 C 6.118867 6.704868 6.957900 7.136208 6.837810 26 C 7.170671 7.730453 8.093561 8.394602 8.130062 27 C 8.376589 8.835399 9.065501 9.361890 9.187239 28 C 8.673029 9.045954 9.053625 9.244692 9.142637 29 C 7.833411 8.193671 8.059684 8.123939 8.020964 30 C 6.530042 6.990652 6.953392 6.993804 6.790551 31 C 10.033613 10.335279 10.259535 10.452766 10.419144 32 H 5.683713 6.352586 7.050795 6.664119 5.818019 33 H 5.512088 6.108349 5.997766 4.906470 3.912801 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390447 3.713418 2.720268 37 H 5.619681 6.445039 7.273495 7.654802 7.171867 38 H 7.207273 7.828896 8.374220 8.754128 8.438661 39 H 9.226007 9.678017 9.978975 10.341471 10.175433 40 H 8.335897 8.617523 8.306561 8.277442 8.240780 41 H 5.999267 6.448115 6.267689 6.160405 5.941939 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014016 6.460814 8.788440 8.611786 9.788545 34 H 2.958761 3.085244 4.333427 4.716023 6.054149 35 H 4.906553 5.345612 6.812938 6.394509 7.102580 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454520 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349204 43 H 3.054661 4.068436 6.032758 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649176 12.782023 11.406997 33 H 11.075717 12.195967 12.177649 11.026456 9.778878 34 H 6.963854 8.241713 8.708396 8.008065 6.685945 35 H 8.175109 9.033801 8.953246 7.990058 7.009699 36 H 6.265375 7.323527 7.298476 6.198988 4.910456 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628821 9.735903 9.743107 8.636432 7.371665 43 H 8.471507 9.675039 9.898398 8.962362 7.650819 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099743 5.614551 6.077581 0.000000 35 H 10.073758 8.081553 6.991997 4.187408 0.000000 36 H 8.612406 6.909140 4.890150 3.967740 5.156855 37 H 6.630016 9.733929 9.761040 5.041219 7.628319 38 H 4.579614 11.774444 11.296492 6.840784 8.508355 39 H 2.672859 14.056276 13.178020 9.011577 9.923290 40 H 2.673562 13.262167 11.200363 8.629459 8.180743 41 H 4.594748 10.787899 8.888998 6.301291 6.373017 42 H 11.045031 5.197813 2.576430 4.786305 6.235073 43 H 11.252536 4.795469 3.548613 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629247 2.244676 0.000000 39 H 8.327353 4.695985 2.451711 0.000000 40 H 6.507734 6.336550 4.950243 4.296534 0.000000 41 H 4.091394 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879424 10.712782 8.882906 43 H 3.189329 6.905933 8.536009 10.559281 9.376669 41 42 43 41 H 0.000000 42 H 6.533366 0.000000 43 H 6.995660 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966364597 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000035 -0.000027 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2503 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2754 1234. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001056 0.000000168 -0.000000442 2 9 0.000000601 0.000001978 -0.000000409 3 9 0.000001251 -0.000000294 0.000000609 4 8 -0.000000574 -0.000000137 -0.000000160 5 1 -0.000000539 -0.000000045 -0.000000188 6 7 0.000000720 -0.000000469 0.000000466 7 7 -0.000000087 -0.000000341 0.000000091 8 7 0.000000308 -0.000000624 0.000000358 9 7 -0.000000225 -0.000000172 -0.000000038 10 7 -0.000000441 -0.000000189 0.000000003 11 6 0.000000206 -0.000000199 0.000000064 12 6 0.000000831 -0.000000688 0.000000488 13 6 0.000000251 -0.000000843 0.000000305 14 6 0.000000009 -0.000000293 0.000000096 15 6 0.000000460 0.000000284 0.000000075 16 6 0.000000328 0.000000857 -0.000000172 17 6 0.000000676 0.000001337 -0.000000183 18 6 0.000001323 0.000001272 0.000000084 19 6 0.000001667 0.000000625 0.000000379 20 6 0.000001227 0.000000309 0.000000287 21 6 0.000000089 -0.000000257 0.000000159 22 6 -0.000000364 -0.000000133 -0.000000093 23 6 -0.000001238 0.000000136 -0.000000469 24 6 -0.000000711 -0.000000041 -0.000000245 25 6 -0.000000656 -0.000000088 -0.000000231 26 6 -0.000001160 0.000000076 -0.000000425 27 6 -0.000001083 0.000000007 -0.000000431 28 6 -0.000000521 -0.000000137 -0.000000164 29 6 -0.000000042 -0.000000326 0.000000045 30 6 -0.000000096 -0.000000214 0.000000053 31 6 -0.000000461 -0.000000243 -0.000000150 32 1 -0.000000026 0.000000026 -0.000000001 33 1 0.000001208 -0.000000936 0.000000735 34 1 -0.000000179 0.000000933 -0.000000360 35 1 0.000001555 0.000001619 0.000000075 36 1 0.000000408 -0.000000620 0.000000343 37 1 -0.000001630 0.000000320 -0.000000695 38 1 -0.000001543 0.000000234 -0.000000637 39 1 -0.000001428 0.000000145 -0.000000569 40 1 0.000000349 -0.000000436 0.000000270 41 1 0.000000223 -0.000000377 0.000000212 42 1 0.000000599 -0.000001029 0.000000550 43 1 -0.000000230 -0.000001196 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000020 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.96D-11 DEPred=-1.74D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00152 0.00291 0.00407 0.00477 0.00939 Eigenvalues --- 0.01150 0.01539 0.01552 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02030 0.02076 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02216 0.02219 Eigenvalues --- 0.02234 0.02243 0.02285 0.02357 0.02446 Eigenvalues --- 0.02483 0.02539 0.02601 0.02625 0.02877 Eigenvalues --- 0.03624 0.03786 0.04484 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06633 0.06658 0.07507 Eigenvalues --- 0.08345 0.08524 0.09253 0.10699 0.12788 Eigenvalues --- 0.13254 0.14380 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16098 Eigenvalues --- 0.16919 0.17690 0.19837 0.20611 0.21173 Eigenvalues --- 0.22066 0.22538 0.22889 0.23047 0.24008 Eigenvalues --- 0.24153 0.24336 0.24501 0.24890 0.25027 Eigenvalues --- 0.25692 0.25927 0.26455 0.27304 0.28850 Eigenvalues --- 0.29933 0.30020 0.31266 0.32036 0.32579 Eigenvalues --- 0.33331 0.34322 0.34561 0.34970 0.35021 Eigenvalues --- 0.35246 0.35378 0.35398 0.35472 0.35492 Eigenvalues --- 0.35496 0.35691 0.35800 0.35891 0.36028 Eigenvalues --- 0.36205 0.36422 0.36870 0.41121 0.42717 Eigenvalues --- 0.42872 0.44316 0.45445 0.46215 0.46743 Eigenvalues --- 0.46903 0.47698 0.48437 0.49644 0.50423 Eigenvalues --- 0.51828 0.52196 0.52509 0.53023 0.53353 Eigenvalues --- 0.55286 0.56424 0.57025 0.59529 0.60767 Eigenvalues --- 0.65015 0.67758 1.40164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.27212028D-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= 1.51970021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 -0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 -0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 -0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 -0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 -0.00000 0.00000 -0.00000 -0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 -0.00000 0.00000 0.00000 0.00000 2.05604 A42 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A44 2.18873 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2.10110 A63 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 0.00000 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2.45216 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 -0.00000 0.00000 -0.00000 -0.00000 2.75120 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10409 0.00000 0.00000 0.00000 0.00000 -0.10409 D76 3.01146 0.00000 0.00000 0.00000 0.00000 3.01146 D77 1.23211 0.00000 0.00000 -0.00000 -0.00000 1.23211 D78 -1.93553 -0.00000 0.00000 -0.00000 -0.00000 -1.93553 D79 -2.69910 0.00000 0.00000 -0.00000 -0.00000 -2.69910 D80 0.41645 0.00000 0.00000 -0.00000 -0.00000 0.41645 D81 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D83 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12847 0.00000 0.00000 0.00003 0.00003 -3.12844 D86 0.01316 0.00000 0.00000 0.00003 0.00003 0.01319 D87 0.01328 0.00000 0.00000 0.00003 0.00003 0.01331 D88 -3.12827 0.00000 0.00000 0.00003 0.00003 -3.12824 D89 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D91 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000015 0.000004 NO Predicted change in Energy=-2.635749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709330 5.285936 7.306050 2 9 0 -1.132016 7.888772 3.767512 3 9 0 3.824125 9.716028 3.925544 4 8 0 3.137197 5.681919 4.877140 5 1 0 3.382470 5.430043 3.960827 6 7 0 5.340641 7.387221 0.974998 7 7 0 4.515213 5.989799 2.530332 8 7 0 5.004574 7.109604 3.115729 9 7 0 2.011231 7.549456 8.469800 10 7 0 -0.426744 9.364336 15.448263 11 6 0 4.736983 6.207073 1.248176 12 6 0 5.486754 7.928397 2.170742 13 6 0 4.929781 7.268099 4.558643 14 6 0 3.523755 6.994315 5.055542 15 6 0 2.376771 8.047392 4.913041 16 6 0 1.038658 7.524827 4.553911 17 6 0 0.082886 8.355067 4.103150 18 6 0 0.275935 9.786761 4.206031 19 6 0 1.551926 10.216177 4.186382 20 6 0 2.586363 9.399776 4.374144 21 6 0 3.027483 7.622826 6.287175 22 6 0 2.277760 6.933947 7.357449 23 6 0 1.070688 5.488964 8.885067 24 6 0 1.324046 6.746130 9.352990 25 6 0 0.940340 7.292939 10.667592 26 6 0 0.255337 6.518264 11.610249 27 6 0 -0.098445 7.045798 12.839133 28 6 0 0.231080 8.369214 13.147876 29 6 0 0.915455 9.152985 12.215247 30 6 0 1.264223 8.615028 10.988340 31 6 0 -0.133012 8.920116 14.420709 32 1 0 4.453392 5.489537 0.491670 33 1 0 5.923036 8.890426 2.394965 34 1 0 0.834125 6.469441 4.670651 35 1 0 -0.580755 10.405311 4.467107 36 1 0 3.631563 8.428658 6.690249 37 1 0 0.555329 4.676032 9.373824 38 1 0 -0.006985 5.490369 11.388577 39 1 0 -0.628903 6.437785 13.562630 40 1 0 1.170616 10.178765 12.454929 41 1 0 1.794176 9.215691 10.260145 42 1 0 5.267060 8.269164 4.807789 43 1 0 5.591558 6.537605 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845208 4.932307 4.201362 0.000000 5 H 3.743084 5.144249 4.308825 0.981443 0.000000 6 N 7.595000 7.067176 4.053256 4.794782 4.071873 7 N 5.583537 6.085056 4.038440 2.738837 1.908599 8 N 5.634110 6.220102 2.973669 2.937338 2.483212 9 N 2.563002 5.666273 5.350783 4.202701 5.167498 10 N 9.353705 11.794687 12.286848 11.747788 12.725956 11 C 6.834692 6.604568 4.507147 4.000560 3.130009 12 C 6.900936 6.808771 3.006541 4.229855 3.724807 13 C 4.674240 6.144632 2.759646 2.414697 2.475884 14 C 3.357898 4.912767 2.962236 1.379723 1.914500 15 C 3.714512 3.694453 2.419573 2.484954 2.961192 16 C 3.610637 2.337243 3.599310 2.811522 3.198956 17 C 4.724770 1.343901 3.985051 4.132021 4.411721 18 C 5.649970 2.403536 3.559962 5.048459 5.356461 19 C 5.836470 3.577123 2.341170 4.852806 5.129215 20 C 5.127274 4.059246 1.353999 3.791950 4.069816 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042411 4.680725 2.908287 3.875455 23 C 1.715336 6.066329 7.074345 4.513443 5.440215 24 C 2.543733 6.207691 6.672920 4.945027 5.919849 25 C 3.989908 7.229162 7.722874 6.399288 7.376657 26 C 4.707320 8.081557 9.056304 7.371522 8.335277 27 C 6.081132 9.169142 10.097958 8.701889 9.672215 28 C 6.768956 9.491053 9.988758 9.169086 10.147505 29 C 6.299566 8.783769 8.803213 8.416190 9.385197 30 C 4.983998 7.642628 7.592654 7.032633 8.001065 31 C 8.198772 10.749524 11.244594 10.595277 11.573606 32 H 7.348952 6.905379 5.481851 4.582764 3.631179 33 H 7.407187 7.256787 2.725751 4.921038 4.569536 34 H 3.018608 2.587638 4.476115 2.442738 2.842228 35 H 6.285864 2.669511 4.491255 6.025092 6.380969 36 H 3.735089 5.614762 3.055814 3.328113 4.062448 37 H 2.445280 6.678291 8.109892 5.281858 6.153194 38 H 4.433347 8.068374 9.393108 7.233352 8.164773 39 H 6.777824 9.914778 11.110795 9.496977 10.454725 40 H 7.123268 9.274556 8.944588 9.028397 9.979601 41 H 4.916996 7.244142 6.670697 6.577841 7.518990 42 H 5.272419 6.494232 2.225721 3.351859 3.511358 43 H 4.670723 6.973357 3.800991 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631721 6.149768 0.000000 10 N 15.705003 14.236692 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204234 14.605613 13 C 3.609086 2.433097 1.453518 4.888174 12.315454 14 C 4.484004 2.892875 2.443153 3.775323 11.368030 15 C 4.972779 3.805775 3.318905 3.609999 10.981117 16 C 5.597732 4.305533 4.239018 4.034934 11.145318 17 C 6.194033 5.264387 5.171963 4.840987 11.401313 18 C 6.469050 5.932652 5.542198 5.118253 11.272089 19 C 5.715797 5.420871 4.766327 5.066561 11.466069 20 C 4.815664 4.329902 3.560371 4.530878 11.476767 21 C 5.798744 4.358209 3.772315 2.408735 9.944349 22 C 7.093826 5.403579 5.045648 1.298928 8.870311 23 C 9.187223 7.245567 7.168486 2.302758 7.767648 24 C 9.313151 7.569957 7.251333 1.377527 6.860949 25 C 10.645088 8.982922 8.578009 2.458231 5.386504 26 C 11.820489 10.043441 9.749965 3.742852 4.826564 27 C 13.055953 11.343383 10.981324 4.878061 3.505847 28 C 13.238236 11.693915 11.181093 5.072015 2.591289 29 C 12.208333 10.805628 10.183199 4.219053 3.506930 30 C 10.880795 9.433910 8.845029 2.834874 4.828224 31 C 14.597869 13.098619 12.548917 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202761 33 H 2.148282 3.227062 2.129413 7.348744 14.523529 34 H 5.899902 4.285024 4.496692 4.121352 11.230634 35 H 7.507771 7.015464 6.624486 5.558404 11.031461 36 H 6.055546 4.902426 4.049971 2.562278 9.697843 37 H 10.039424 8.014989 8.054925 3.345665 7.735856 38 H 11.859080 9.958324 9.807022 4.102718 5.627154 39 H 13.963716 12.180896 11.888026 5.843205 3.487288 40 H 12.528793 11.279690 10.551761 4.847800 3.489255 41 H 10.106170 8.806840 8.110792 2.455360 5.645454 42 H 3.933640 3.308714 2.067981 4.952648 12.117694 43 H 4.151313 2.776756 2.082976 5.066566 12.358653 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612194 1.516171 0.000000 15 C 4.731661 4.148055 2.692723 1.563602 0.000000 16 C 5.132443 5.062403 3.899586 2.590132 1.480741 17 C 5.867314 5.754828 4.988123 3.820769 2.452039 18 C 6.439256 5.894790 5.303421 4.366664 2.817584 19 C 5.903436 4.977913 4.498850 3.876074 2.431467 20 C 4.958850 3.928384 3.173279 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625657 6.179684 3.870166 2.618190 2.687878 23 C 8.501735 8.398490 6.064310 4.790498 4.901876 24 C 8.810604 8.385140 6.021590 4.834085 4.744961 25 C 10.213667 9.657647 7.296267 6.185330 5.978912 26 C 11.294005 10.883956 8.493399 7.339847 7.189666 27 C 12.587101 12.074270 9.690149 8.585294 8.363780 28 C 12.906622 12.178419 9.852166 8.844090 8.515871 29 C 11.981616 11.103534 8.848232 7.919878 7.528612 30 C 10.617396 9.800575 7.522735 6.552121 6.202357 31 C 14.303604 13.513954 11.208095 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053451 4.430284 34 H 5.197544 5.479512 4.174301 2.767262 2.220008 35 H 7.501004 6.944283 6.341647 5.369186 3.808622 36 H 5.981100 4.911002 2.752456 2.177437 2.208696 37 H 9.265877 9.315644 7.002900 5.730057 5.880672 38 H 11.218139 11.004255 8.612780 7.405087 7.358887 39 H 13.434722 13.015310 10.614150 9.482871 9.297327 40 H 12.413083 11.377948 9.217084 8.392194 7.929542 41 H 9.946230 8.985026 6.792073 5.917250 5.504167 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649119 2.647985 22 C 3.121592 4.174628 4.698647 4.621205 3.882738 23 C 4.785883 5.661892 6.402817 6.682497 6.159557 24 C 4.870213 5.629385 6.069198 6.227921 5.781366 25 C 6.118867 6.704867 6.957898 7.136206 6.837810 26 C 7.170681 7.730467 8.093574 8.394612 8.130068 27 C 8.376597 8.835409 9.065511 9.361898 9.187243 28 C 8.673028 9.045951 9.053620 9.244690 9.142636 29 C 7.833400 8.193654 8.059665 8.123925 8.020956 30 C 6.530030 6.990635 6.953372 6.993789 6.790543 31 C 10.033611 10.335275 10.259530 10.452762 10.419143 32 H 5.683715 6.352589 7.050799 6.664123 5.818022 33 H 5.512083 6.108344 5.997760 4.906465 3.912797 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619680 6.445038 7.273493 7.654801 7.171866 38 H 7.207292 7.828922 8.374246 8.754147 8.438672 39 H 9.226020 9.678036 9.978994 10.341484 10.175441 40 H 8.335880 8.617496 8.306530 8.277420 8.240768 41 H 5.999245 6.448083 6.267653 6.160378 5.941923 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049408 9.481288 10.915272 33 H 5.014014 6.460812 8.788439 8.611785 9.788543 34 H 2.958761 3.085244 4.333428 4.716024 6.054150 35 H 4.906552 5.345610 6.812936 6.394507 7.102577 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349205 43 H 3.054660 4.068436 6.032758 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649176 12.782023 11.406997 33 H 11.075714 12.195964 12.177649 11.026457 9.778879 34 H 6.963864 8.241721 8.708395 8.008056 6.685935 35 H 8.175124 9.033812 8.953240 7.990034 7.009674 36 H 6.265373 7.323526 7.298476 6.198991 4.910460 37 H 2.912973 4.248714 5.290388 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628817 9.735900 9.743108 8.636437 7.371671 43 H 8.471499 9.675032 9.898399 8.962371 7.650828 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099742 5.614551 6.077576 0.000000 35 H 10.073751 8.081558 6.991992 4.187408 0.000000 36 H 8.612407 6.909141 4.890148 3.967740 5.156854 37 H 6.630016 9.733928 9.761039 5.041219 7.628316 38 H 4.579614 11.774445 11.296487 6.840803 8.508385 39 H 2.672859 14.056276 13.178016 9.011590 9.923312 40 H 2.673562 13.262166 11.200366 8.629444 8.180704 41 H 4.594748 10.787899 8.889001 6.301272 6.372973 42 H 11.045033 5.197813 2.576430 4.786305 6.235073 43 H 11.252538 4.795469 3.548615 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629243 2.244677 0.000000 39 H 8.327350 4.695985 2.451711 0.000000 40 H 6.507739 6.336550 4.950243 4.296534 0.000000 41 H 4.091401 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879416 10.712776 8.882916 43 H 3.189329 6.905933 8.535993 10.559270 9.376683 41 42 43 41 H 0.000000 42 H 6.533378 0.000000 43 H 6.995678 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966967484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000020 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3297 2691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2828 105. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001038 0.000000165 -0.000000415 2 9 0.000000599 0.000001984 -0.000000417 3 9 0.000001552 -0.000000206 0.000000518 4 8 -0.000000550 -0.000000080 -0.000000145 5 1 -0.000000530 -0.000000050 -0.000000222 6 7 0.000000753 -0.000000433 0.000000513 7 7 -0.000000150 -0.000000367 0.000000094 8 7 0.000000318 -0.000000632 0.000000284 9 7 -0.000000253 -0.000000194 -0.000000077 10 7 -0.000000477 -0.000000123 0.000000155 11 6 0.000000214 -0.000000205 0.000000110 12 6 0.000000850 -0.000000657 0.000000437 13 6 0.000000206 -0.000000863 0.000000344 14 6 -0.000000007 -0.000000246 0.000000177 15 6 0.000000437 0.000000033 0.000000110 16 6 0.000000336 0.000000858 -0.000000172 17 6 0.000000752 0.000001415 -0.000000165 18 6 0.000001329 0.000001276 0.000000135 19 6 0.000001324 0.000000778 0.000000322 20 6 0.000001109 0.000000135 0.000000426 21 6 0.000000103 -0.000000280 0.000000082 22 6 -0.000000352 -0.000000073 -0.000000109 23 6 -0.000001232 0.000000126 -0.000000438 24 6 -0.000000711 -0.000000036 -0.000000272 25 6 -0.000000679 -0.000000103 -0.000000206 26 6 -0.000001164 0.000000077 -0.000000416 27 6 -0.000001116 -0.000000130 -0.000000500 28 6 -0.000000487 -0.000000135 -0.000000239 29 6 0.000000035 -0.000000275 -0.000000042 30 6 -0.000000095 -0.000000192 0.000000081 31 6 -0.000000462 -0.000000260 -0.000000179 32 1 -0.000000030 0.000000012 -0.000000009 33 1 0.000001212 -0.000000951 0.000000735 34 1 -0.000000167 0.000001007 -0.000000356 35 1 0.000001634 0.000001566 0.000000030 36 1 0.000000397 -0.000000637 0.000000329 37 1 -0.000001623 0.000000320 -0.000000691 38 1 -0.000001587 0.000000276 -0.000000648 39 1 -0.000001482 0.000000169 -0.000000573 40 1 0.000000390 -0.000000455 0.000000304 41 1 0.000000263 -0.000000399 0.000000246 42 1 0.000000604 -0.000001024 0.000000552 43 1 -0.000000223 -0.000001191 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000049 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -2.27D-11 DEPred=-2.64D-12 R= 8.63D+00 Trust test= 8.63D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00152 0.00291 0.00407 0.00477 0.00939 Eigenvalues --- 0.01150 0.01539 0.01552 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02030 0.02076 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02216 0.02219 Eigenvalues --- 0.02234 0.02243 0.02285 0.02357 0.02446 Eigenvalues --- 0.02483 0.02539 0.02601 0.02625 0.02877 Eigenvalues --- 0.03624 0.03786 0.04484 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06633 0.06658 0.07507 Eigenvalues --- 0.08345 0.08524 0.09253 0.10699 0.12788 Eigenvalues --- 0.13254 0.14380 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16098 Eigenvalues --- 0.16919 0.17690 0.19837 0.20611 0.21173 Eigenvalues --- 0.22066 0.22538 0.22889 0.23047 0.24008 Eigenvalues --- 0.24153 0.24336 0.24501 0.24890 0.25027 Eigenvalues --- 0.25692 0.25927 0.26455 0.27304 0.28850 Eigenvalues --- 0.29933 0.30020 0.31266 0.32036 0.32579 Eigenvalues --- 0.33331 0.34322 0.34561 0.34970 0.35021 Eigenvalues --- 0.35246 0.35378 0.35398 0.35472 0.35492 Eigenvalues --- 0.35496 0.35691 0.35800 0.35891 0.36028 Eigenvalues --- 0.36205 0.36422 0.36870 0.41121 0.42717 Eigenvalues --- 0.42872 0.44316 0.45445 0.46215 0.46743 Eigenvalues --- 0.46903 0.47698 0.48437 0.49644 0.50423 Eigenvalues --- 0.51828 0.52196 0.52509 0.53023 0.53353 Eigenvalues --- 0.55286 0.56424 0.57025 0.59529 0.60767 Eigenvalues --- 0.65015 0.67758 1.40164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.33798028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51970021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 -0.00000 -0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 -0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 0.00000 0.00000 -0.00000 -0.00000 2.08141 A30 2.10308 -0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 -0.00000 0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07285 -0.00000 0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 -0.00000 0.00000 -0.00000 -0.00000 2.02700 A38 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 0.00000 0.00000 0.00000 0.00000 2.17506 A40 2.13981 0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 A42 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A44 2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13852 -0.00000 0.00000 0.00001 0.00001 3.13853 D5 -0.81119 -0.00000 0.00000 -0.00001 -0.00001 -0.81120 D6 1.74057 0.00000 0.00000 -0.00001 -0.00001 1.74056 D7 2.96188 -0.00000 0.00000 -0.00001 -0.00001 2.96187 D8 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D11 -3.12961 -0.00000 0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D13 3.12700 0.00000 0.00000 0.00000 0.00000 3.12700 D14 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D15 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 0.00000 0.00000 -0.00558 D17 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D18 -3.13019 -0.00000 0.00000 -0.00001 -0.00001 -3.13020 D19 0.00771 -0.00000 0.00000 -0.00000 -0.00000 0.00771 D20 -0.87467 0.00000 0.00000 0.00001 0.00001 -0.87466 D21 -3.02941 0.00000 0.00000 0.00001 0.00001 -3.02939 D22 1.18310 0.00000 0.00000 0.00001 0.00001 1.18311 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0.00000 0.00000 2.45216 D42 -0.07120 0.00000 0.00000 0.00000 0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 -0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 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1.23210 D78 -1.93553 -0.00000 0.00000 -0.00000 -0.00000 -1.93553 D79 -2.69910 -0.00000 0.00000 -0.00000 -0.00000 -2.69910 D80 0.41645 -0.00000 0.00000 -0.00000 -0.00000 0.41645 D81 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 0.00000 -0.00001 -0.00001 3.14149 D84 -0.00025 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D85 -3.12844 -0.00000 0.00000 -0.00010 -0.00010 -3.12854 D86 0.01319 -0.00000 0.00000 -0.00010 -0.00010 0.01309 D87 0.01331 -0.00000 0.00000 -0.00011 -0.00011 0.01321 D88 -3.12824 -0.00000 0.00000 -0.00011 -0.00011 -3.12835 D89 -3.14097 0.00000 0.00000 -0.00001 -0.00001 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00001 -0.00001 0.00154 D91 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D92 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14009 D93 3.14133 0.00000 0.00000 0.00001 0.00001 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00001 0.00001 3.14016 D100 -0.00091 0.00000 0.00000 0.00001 0.00001 -0.00090 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.856765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709354 5.285935 7.306060 2 9 0 -1.132026 7.888709 3.767510 3 9 0 3.824090 9.716031 3.925524 4 8 0 3.137219 5.681922 4.877149 5 1 0 3.382488 5.430048 3.960834 6 7 0 5.340654 7.387232 0.974999 7 7 0 4.515215 5.989819 2.530335 8 7 0 5.004576 7.109626 3.115729 9 7 0 2.011227 7.549464 8.469798 10 7 0 -0.426723 9.364335 15.448273 11 6 0 4.736992 6.207087 1.248179 12 6 0 5.486763 7.928413 2.170741 13 6 0 4.929780 7.268125 4.558642 14 6 0 3.523758 6.994324 5.055544 15 6 0 2.376759 8.047383 4.913036 16 6 0 1.038653 7.524798 4.553910 17 6 0 0.082870 8.355022 4.103145 18 6 0 0.275899 9.786719 4.206016 19 6 0 1.551884 10.216152 4.186363 20 6 0 2.586333 9.399767 4.374129 21 6 0 3.027477 7.622836 6.287173 22 6 0 2.277764 6.933953 7.357450 23 6 0 1.070708 5.488963 8.885076 24 6 0 1.324050 6.746135 9.352992 25 6 0 0.940342 7.292944 10.667593 26 6 0 0.255243 6.518303 11.610208 27 6 0 -0.098534 7.045834 12.839094 28 6 0 0.231090 8.369216 13.147881 29 6 0 0.915557 9.152955 12.215293 30 6 0 1.264320 8.615000 10.988383 31 6 0 -0.132997 8.920116 14.420716 32 1 0 4.453404 5.489548 0.491675 33 1 0 5.923047 8.890442 2.394962 34 1 0 0.834135 6.469410 4.670658 35 1 0 -0.580800 10.405259 4.467088 36 1 0 3.631546 8.428678 6.690242 37 1 0 0.555367 4.676024 9.373841 38 1 0 -0.007164 5.490438 11.388499 39 1 0 -0.629068 6.437848 13.562558 40 1 0 1.170794 10.178709 12.455008 41 1 0 1.794344 9.215638 10.260219 42 1 0 5.267046 8.269195 4.807784 43 1 0 5.591567 6.537642 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845209 4.932308 4.201360 0.000000 5 H 3.743085 5.144242 4.308818 0.981443 0.000000 6 N 7.595007 7.067191 4.053254 4.794787 4.071878 7 N 5.583535 6.085040 4.038423 2.738834 1.908597 8 N 5.634112 6.220102 2.973662 2.937339 2.483214 9 N 2.563002 5.666272 5.350787 4.202702 5.167498 10 N 9.353705 11.794708 12.286857 11.747788 12.725956 11 C 6.834694 6.604564 4.507134 4.000562 3.130011 12 C 6.900943 6.808789 3.006546 4.229861 3.724813 13 C 4.674241 6.144633 2.759645 2.414697 2.475886 14 C 3.357898 4.912767 2.962235 1.379723 1.914498 15 C 3.714511 3.694453 2.419573 2.484954 2.961186 16 C 3.610634 2.337243 3.599310 2.811522 3.198949 17 C 4.724766 1.343901 3.985050 4.132022 4.411712 18 C 5.649967 2.403536 3.559962 5.048459 5.356453 19 C 5.836467 3.577122 2.341170 4.852805 5.129207 20 C 5.127273 4.059246 1.353999 3.791949 4.069808 21 C 2.869963 4.870406 3.254757 2.401532 3.216551 22 C 1.744046 5.042409 4.680727 2.908288 3.875455 23 C 1.715336 6.066324 7.074346 4.513444 5.440217 24 C 2.543732 6.207688 6.672923 4.945028 5.919850 25 C 3.989908 7.229162 7.722879 6.399289 7.376657 26 C 4.707319 8.081487 9.056297 7.371526 8.335279 27 C 6.081132 9.169088 10.097954 8.701892 9.672217 28 C 6.768955 9.491065 9.988765 9.169086 10.147505 29 C 6.299565 8.783846 8.803232 8.416187 9.385194 30 C 4.983998 7.642708 7.592673 7.032630 8.001063 31 C 8.198772 10.749542 11.244603 10.595277 11.573606 32 H 7.348953 6.905367 5.481835 4.582765 3.631179 33 H 7.407197 7.256818 2.725773 4.921046 4.569542 34 H 3.018604 2.587638 4.476115 2.442739 2.842222 35 H 6.285861 2.669510 4.491256 6.025092 6.380961 36 H 3.735089 5.614762 3.055818 3.328113 4.062448 37 H 2.445280 6.678292 8.109894 5.281859 6.153196 38 H 4.433347 8.068239 9.393091 7.233360 8.164778 39 H 6.777823 9.914683 11.110785 9.496982 10.454729 40 H 7.123268 9.274681 8.944616 9.028393 9.979598 41 H 4.916996 7.244284 6.670729 6.577835 7.518986 42 H 5.272419 6.494233 2.225723 3.351859 3.511359 43 H 4.670724 6.973356 3.800990 2.603776 2.692839 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202647 6.631717 6.149769 0.000000 10 N 15.705007 14.236687 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204240 14.605617 13 C 3.609086 2.433097 1.453518 4.888174 12.315449 14 C 4.484008 2.892870 2.443153 3.775323 11.368029 15 C 4.972787 3.805762 3.318903 3.609999 10.981125 16 C 5.597744 4.305519 4.239018 4.034934 11.145330 17 C 6.194047 5.264371 5.171962 4.840987 11.401331 18 C 6.469061 5.932635 5.542196 5.118253 11.272109 19 C 5.715805 5.420853 4.766324 5.066561 11.466084 20 C 4.815669 4.329885 3.560367 4.530880 11.476778 21 C 5.798749 4.358204 3.772315 2.408735 9.944349 22 C 7.093831 5.403575 5.045648 1.298928 8.870311 23 C 9.187229 7.245566 7.168488 2.302758 7.767649 24 C 9.313157 7.569954 7.251334 1.377527 6.860949 25 C 10.645093 8.982918 8.578010 2.458231 5.386504 26 C 11.820495 10.043443 9.749974 3.742853 4.826564 27 C 13.055959 11.343384 10.981331 4.878061 3.505848 28 C 13.238240 11.693911 11.181091 5.072015 2.591290 29 C 12.208336 10.805618 10.183189 4.219053 3.506930 30 C 10.880798 9.433900 8.845018 2.834873 4.828224 31 C 14.597873 13.098614 12.548915 6.472234 1.157359 32 H 2.149889 2.100054 3.132747 8.594064 16.202760 33 H 2.148282 3.227062 2.129413 7.348755 14.523536 34 H 5.899915 4.285013 4.496694 4.121351 11.230643 35 H 7.507782 7.015446 6.624484 5.558405 11.031487 36 H 6.055549 4.902421 4.049970 2.562278 9.697840 37 H 10.039431 8.014988 8.054927 3.345665 7.735857 38 H 11.859088 9.958332 9.807040 4.102719 5.627155 39 H 13.963723 12.180900 11.888039 5.843205 3.487289 40 H 12.528794 11.279676 10.551744 4.847799 3.489255 41 H 10.106171 8.806825 8.110772 2.455358 5.645454 42 H 3.933639 3.308713 2.067981 4.952648 12.117687 43 H 4.151310 2.776762 2.082977 5.066566 12.358644 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612201 1.516172 0.000000 15 C 4.731656 4.148066 2.692723 1.563601 0.000000 16 C 5.132439 5.062418 3.899586 2.590132 1.480741 17 C 5.867309 5.754845 4.988123 3.820769 2.452039 18 C 6.439249 5.894806 5.303421 4.366664 2.817584 19 C 5.903427 4.977926 4.498849 3.876073 2.431467 20 C 4.958841 3.928396 3.173277 2.670065 1.470810 21 C 5.506201 4.804838 2.594686 1.469092 1.578584 22 C 6.625658 6.179691 3.870167 2.618191 2.687878 23 C 8.501738 8.398497 6.064312 4.790499 4.901876 24 C 8.810605 8.385147 6.021591 4.834085 4.744961 25 C 10.213668 9.657652 7.296267 6.185330 5.978913 26 C 11.294007 10.883967 8.493416 7.339851 7.189648 27 C 12.587102 12.074280 9.690162 8.585296 8.363765 28 C 12.906621 12.178423 9.852163 8.844089 8.515876 29 C 11.981615 11.103533 8.848213 7.919874 7.528636 30 C 10.617395 9.800573 7.522715 6.552117 6.202383 31 C 14.303603 13.513958 11.208090 10.236552 9.872007 32 H 1.080547 3.136106 4.464358 4.894639 5.513928 33 H 3.149958 1.079869 2.880973 4.053461 4.430305 34 H 5.197545 5.479527 4.174302 2.767263 2.220008 35 H 7.500996 6.944299 6.341647 5.369186 3.808622 36 H 5.981099 4.911006 2.752456 2.177437 2.208696 37 H 9.265880 9.315651 7.002901 5.730057 5.880673 38 H 11.218142 11.004273 8.612812 7.405094 7.358851 39 H 13.434724 13.015324 10.614172 9.482875 9.297303 40 H 12.413081 11.377942 9.217053 8.392188 7.929581 41 H 9.946227 8.985018 6.792036 5.917243 5.504216 42 H 4.147776 2.668034 1.085340 2.173876 2.900696 43 H 3.891907 3.181906 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121591 4.174626 4.698646 4.621204 3.882738 23 C 4.785880 5.661889 6.402814 6.682495 6.159557 24 C 4.870212 5.629382 6.069196 6.227920 5.781367 25 C 6.118868 6.704868 6.957900 7.136208 6.837812 26 C 7.170642 7.730411 8.093518 8.394572 8.130046 27 C 8.376567 8.835366 9.065466 9.361866 9.187227 28 C 8.673035 9.045962 9.053633 9.244699 9.142643 29 C 7.833444 8.193718 8.059735 8.123977 8.020988 30 C 6.530078 6.990703 6.953446 6.993844 6.790577 31 C 10.033621 10.335290 10.259547 10.452775 10.419152 32 H 5.683706 6.352576 7.050784 6.664107 5.818008 33 H 5.512109 6.108374 5.997792 4.906495 3.912822 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390447 3.713417 2.720269 37 H 5.619681 6.445038 7.273494 7.654802 7.171868 38 H 7.207216 7.828815 8.374140 8.754071 8.438629 39 H 9.225969 9.677960 9.978917 10.341429 10.175411 40 H 8.335950 8.617601 8.306646 8.277507 8.240820 41 H 5.999331 6.448207 6.267789 6.160482 5.941987 42 H 4.300917 5.232549 5.251338 4.240193 2.941508 43 H 4.683035 5.874432 6.284338 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889918 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025040 2.507843 1.399269 27 C 7.282345 5.975594 4.407406 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338137 7.345651 9.049409 9.481287 10.915271 33 H 5.014026 6.460823 8.788449 8.611795 9.788553 34 H 2.958760 3.085242 4.333424 4.716021 6.054149 35 H 4.906552 5.345610 6.812933 6.394506 7.102580 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725608 2.737187 2.160209 39 H 8.228351 6.870164 5.066405 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723687 4.037670 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349204 43 H 3.054661 4.068437 6.032760 6.077621 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420221 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929152 13.251450 13.649175 12.782024 11.406997 33 H 11.075730 12.195979 12.177656 11.026457 9.778880 34 H 6.963825 8.241692 8.708400 8.008093 6.685976 35 H 8.175057 9.033759 8.953257 7.990121 7.009764 36 H 6.265382 7.323532 7.298474 6.198980 4.910447 37 H 2.912971 4.248713 5.290387 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397007 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628833 9.735913 9.743104 8.636415 7.371648 43 H 8.471529 9.675056 9.898393 8.962336 7.650792 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464595 4.165145 0.000000 34 H 10.099750 5.614546 6.077599 0.000000 35 H 10.073773 8.081542 6.992024 4.187408 0.000000 36 H 8.612405 6.909137 4.890157 3.967740 5.156854 37 H 6.630016 9.733930 9.761048 5.041218 7.628318 38 H 4.579614 11.774440 11.296510 6.840728 8.508258 39 H 2.672859 14.056272 13.178036 9.011540 9.923219 40 H 2.673562 13.262168 11.200360 8.629504 8.180849 41 H 4.594748 10.787901 8.888994 6.301346 6.373137 42 H 11.045027 5.197813 2.576431 4.786306 6.235074 43 H 11.252530 4.795472 3.548605 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629260 2.244673 0.000000 39 H 8.327362 4.695983 2.451710 0.000000 40 H 6.507721 6.336551 4.950243 4.296534 0.000000 41 H 4.091375 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879448 10.712799 8.882880 43 H 3.189329 6.905933 8.536052 10.559312 9.376627 41 42 43 41 H 0.000000 42 H 6.533335 0.000000 43 H 6.995610 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194844 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965387670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000077 -0.000059 0.000039 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1679 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2508 776. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001132 0.000000059 -0.000000492 2 9 0.000000497 0.000001881 -0.000000418 3 9 0.000001293 -0.000000219 0.000000572 4 8 -0.000000555 -0.000000090 -0.000000226 5 1 -0.000000548 -0.000000129 -0.000000107 6 7 0.000000769 -0.000000435 0.000000189 7 7 0.000000021 -0.000000274 0.000000006 8 7 0.000000377 -0.000000664 0.000000388 9 7 -0.000000225 -0.000000197 0.000000062 10 7 -0.000000265 -0.000000519 -0.000000652 11 6 0.000000113 -0.000000267 0.000000253 12 6 0.000000721 -0.000000799 0.000000669 13 6 0.000000051 -0.000000814 0.000000389 14 6 -0.000000018 -0.000000331 0.000000033 15 6 0.000000520 0.000000311 0.000000154 16 6 0.000000216 0.000000950 -0.000000179 17 6 0.000000832 0.000001449 -0.000000167 18 6 0.000001419 0.000001206 0.000000029 19 6 0.000001568 0.000000788 0.000000281 20 6 0.000001102 0.000000225 0.000000403 21 6 0.000000141 -0.000000332 0.000000138 22 6 -0.000000329 -0.000000201 -0.000000048 23 6 -0.000001111 0.000000267 -0.000000605 24 6 -0.000000719 0.000000043 -0.000000247 25 6 -0.000000640 0.000000031 -0.000000212 26 6 -0.000001051 0.000000124 -0.000000542 27 6 -0.000001044 0.000000295 -0.000000256 28 6 -0.000000602 -0.000000240 -0.000000041 29 6 -0.000000151 -0.000000297 0.000000266 30 6 -0.000000183 -0.000000482 -0.000000057 31 6 -0.000000562 0.000000050 0.000000293 32 1 -0.000000008 0.000000049 -0.000000049 33 1 0.000001212 -0.000000878 0.000000756 34 1 -0.000000189 0.000000874 -0.000000404 35 1 0.000001607 0.000001617 0.000000126 36 1 0.000000391 -0.000000544 0.000000358 37 1 -0.000001642 0.000000280 -0.000000709 38 1 -0.000001539 0.000000180 -0.000000652 39 1 -0.000001421 0.000000165 -0.000000586 40 1 0.000000343 -0.000000488 0.000000268 41 1 0.000000262 -0.000000356 0.000000162 42 1 0.000000597 -0.000001028 0.000000536 43 1 -0.000000118 -0.000001262 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000657 RMS 0.000000065 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 167 DE= 2.68D-11 DEPred=-3.86D-11 R=-6.96D-01 Trust test=-6.96D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00291 0.00409 0.00474 0.00938 Eigenvalues --- 0.01148 0.01540 0.01551 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02028 0.02074 0.02121 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02624 0.02877 Eigenvalues --- 0.03625 0.03783 0.04488 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06630 0.06657 0.07507 Eigenvalues --- 0.08344 0.08518 0.09253 0.10700 0.12795 Eigenvalues --- 0.13253 0.14382 0.15804 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16099 Eigenvalues --- 0.16930 0.17686 0.19827 0.20603 0.21176 Eigenvalues --- 0.22064 0.22533 0.22889 0.23042 0.24007 Eigenvalues --- 0.24156 0.24337 0.24502 0.24898 0.25028 Eigenvalues --- 0.25691 0.25927 0.26439 0.27298 0.28851 Eigenvalues --- 0.29936 0.30030 0.31224 0.32009 0.32582 Eigenvalues --- 0.33331 0.34321 0.34544 0.34965 0.35021 Eigenvalues --- 0.35246 0.35378 0.35399 0.35472 0.35493 Eigenvalues --- 0.35495 0.35687 0.35799 0.35890 0.36027 Eigenvalues --- 0.36197 0.36422 0.36871 0.41121 0.42717 Eigenvalues --- 0.42869 0.44285 0.45461 0.46215 0.46721 Eigenvalues --- 0.46904 0.47698 0.48433 0.49642 0.50397 Eigenvalues --- 0.51806 0.52172 0.52529 0.53002 0.53355 Eigenvalues --- 0.55288 0.56422 0.57025 0.59530 0.60765 Eigenvalues --- 0.65015 0.67764 1.39413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.82193613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60531 0.39469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 -0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 -0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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-0.00000 0.00000 0.00154 D91 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D92 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00090 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D104 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.363975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709341 5.285937 7.306055 2 9 0 -1.132022 7.888732 3.767507 3 9 0 3.824103 9.716031 3.925532 4 8 0 3.137211 5.681921 4.877146 5 1 0 3.382482 5.430046 3.960832 6 7 0 5.340648 7.387227 0.975000 7 7 0 4.515218 5.989810 2.530335 8 7 0 5.004576 7.109617 3.115730 9 7 0 2.011228 7.549461 8.469799 10 7 0 -0.426728 9.364334 15.448271 11 6 0 4.736992 6.207079 1.248179 12 6 0 5.486757 7.928408 2.170742 13 6 0 4.929780 7.268115 4.558643 14 6 0 3.523756 6.994321 5.055543 15 6 0 2.376763 8.047387 4.913037 16 6 0 1.038655 7.524809 4.553908 17 6 0 0.082876 8.355039 4.103144 18 6 0 0.275912 9.786735 4.206020 19 6 0 1.551899 10.216162 4.186369 20 6 0 2.586343 9.399771 4.374135 21 6 0 3.027478 7.622833 6.287173 22 6 0 2.277761 6.933952 7.357449 23 6 0 1.070698 5.488965 8.885071 24 6 0 1.324048 6.746133 9.352991 25 6 0 0.940341 7.292942 10.667593 26 6 0 0.255278 6.518288 11.610224 27 6 0 -0.098500 7.045820 12.839109 28 6 0 0.231088 8.369215 13.147880 29 6 0 0.915520 9.152966 12.215277 30 6 0 1.264284 8.615010 10.988367 31 6 0 -0.133000 8.920115 14.420715 32 1 0 4.453404 5.489540 0.491675 33 1 0 5.923038 8.890438 2.394963 34 1 0 0.834132 6.469422 4.670652 35 1 0 -0.580784 10.405278 4.467093 36 1 0 3.631550 8.428672 6.690245 37 1 0 0.555349 4.676028 9.373833 38 1 0 -0.007097 5.490412 11.388529 39 1 0 -0.629005 6.437824 13.562586 40 1 0 1.170729 10.178729 12.454980 41 1 0 1.794282 9.215658 10.260192 42 1 0 5.267051 8.269184 4.807787 43 1 0 5.591563 6.537629 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144246 4.308822 0.981443 0.000000 6 N 7.595003 7.067182 4.053256 4.794784 4.071876 7 N 5.583536 6.085049 4.038433 2.738836 1.908598 8 N 5.634111 6.220102 2.973666 2.937338 2.483213 9 N 2.563002 5.666275 5.350785 4.202701 5.167498 10 N 9.353705 11.794706 12.286853 11.747787 12.725956 11 C 6.834693 6.604566 4.507142 4.000561 3.130010 12 C 6.900939 6.808779 3.006544 4.229857 3.724810 13 C 4.674241 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961189 16 C 3.610634 2.337243 3.599310 2.811522 3.198953 17 C 4.724766 1.343901 3.985050 4.132021 4.411717 18 C 5.649966 2.403536 3.559962 5.048458 5.356457 19 C 5.836467 3.577123 2.341170 4.852806 5.129212 20 C 5.127272 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680726 2.908288 3.875455 23 C 1.715336 6.066327 7.074345 4.513443 5.440216 24 C 2.543732 6.207692 6.672922 4.945027 5.919850 25 C 3.989908 7.229166 7.722877 6.399289 7.376657 26 C 4.707320 8.081517 9.056299 7.371525 8.335278 27 C 6.081132 9.169113 10.097955 8.701890 9.672216 28 C 6.768956 9.491066 9.988762 9.169086 10.147505 29 C 6.299565 8.783822 8.803224 8.416188 9.385195 30 C 4.983998 7.642682 7.592665 7.032630 8.001063 31 C 8.198772 10.749541 11.244599 10.595276 11.573605 32 H 7.348953 6.905373 5.481845 4.582765 3.631179 33 H 7.407192 7.256801 2.725761 4.921041 4.569539 34 H 3.018605 2.587638 4.476115 2.442738 2.842224 35 H 6.285860 2.669511 4.491255 6.025091 6.380965 36 H 3.735089 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678292 8.109893 5.281858 6.153195 38 H 4.433347 8.068294 9.393097 7.233357 8.164776 39 H 6.777824 9.914723 11.110788 9.496980 10.454727 40 H 7.123268 9.274639 8.944605 9.028394 9.979599 41 H 4.916996 7.244235 6.670717 6.577836 7.518987 42 H 5.272419 6.494233 2.225722 3.351859 3.511358 43 H 4.670725 6.973356 3.800991 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631719 6.149768 0.000000 10 N 15.705004 14.236689 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204236 14.605614 13 C 3.609086 2.433097 1.453518 4.888173 12.315449 14 C 4.484006 2.892873 2.443153 3.775323 11.368029 15 C 4.972783 3.805770 3.318905 3.610000 10.981123 16 C 5.597737 4.305527 4.239018 4.034936 11.145328 17 C 6.194039 5.264380 5.171963 4.840989 11.401328 18 C 6.469056 5.932645 5.542197 5.118255 11.272104 19 C 5.715802 5.420864 4.766326 5.066562 11.466080 20 C 4.815667 4.329895 3.560370 4.530880 11.476774 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168487 2.302758 7.767649 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820492 10.043443 9.749970 3.742852 4.826564 27 C 13.055956 11.343384 10.981327 4.878061 3.505848 28 C 13.238237 11.693913 11.181092 5.072015 2.591290 29 C 12.208334 10.805622 10.183192 4.219053 3.506930 30 C 10.880796 9.433904 8.845022 2.834874 4.828224 31 C 14.597871 13.098616 12.548915 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348749 14.523531 34 H 5.899907 4.285018 4.496692 4.121354 11.230643 35 H 7.507777 7.015457 6.624486 5.558406 11.031480 36 H 6.055547 4.902424 4.049971 2.562278 9.697840 37 H 10.039427 8.014989 8.054926 3.345665 7.735857 38 H 11.859084 9.958329 9.807033 4.102719 5.627155 39 H 13.963719 12.180899 11.888034 5.843205 3.487289 40 H 12.528793 11.279682 10.551749 4.847799 3.489255 41 H 10.106170 8.806831 8.110779 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117688 43 H 4.151312 2.776759 2.082977 5.066565 12.358645 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731659 4.148060 2.692723 1.563601 0.000000 16 C 5.132441 5.062409 3.899586 2.590132 1.480741 17 C 5.867312 5.754835 4.988123 3.820769 2.452039 18 C 6.439253 5.894798 5.303421 4.366664 2.817584 19 C 5.903433 4.977920 4.498850 3.876073 2.431467 20 C 4.958847 3.928390 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501736 8.398493 6.064311 4.790499 4.901876 24 C 8.810604 8.385143 6.021590 4.834085 4.744962 25 C 10.213667 9.657649 7.296266 6.185330 5.978913 26 C 11.294006 10.883961 8.493409 7.339849 7.189655 27 C 12.587101 12.074275 9.690156 8.585295 8.363772 28 C 12.906621 12.178420 9.852163 8.844089 8.515875 29 C 11.981616 11.103532 8.848219 7.919875 7.528628 30 C 10.617396 9.800572 7.522721 6.552118 6.202374 31 C 14.303604 13.513955 11.208091 10.236552 9.872006 32 H 1.080547 3.136106 4.464358 4.894640 5.513933 33 H 3.149958 1.079869 2.880973 4.053455 4.430294 34 H 5.197544 5.479518 4.174302 2.767262 2.220008 35 H 7.501001 6.944291 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315647 7.002900 5.730057 5.880672 38 H 11.218141 11.004265 8.612800 7.405091 7.358865 39 H 13.434723 13.015318 10.614163 9.482874 9.297313 40 H 12.413082 11.377943 9.217064 8.392190 7.929567 41 H 9.946228 8.985020 6.792049 5.917245 5.504199 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121593 4.174627 4.698646 4.621204 3.882738 23 C 4.785882 5.661890 6.402815 6.682496 6.159557 24 C 4.870214 5.629385 6.069198 6.227921 5.781366 25 C 6.118870 6.704870 6.957902 7.136209 6.837812 26 C 7.170659 7.730435 8.093541 8.394588 8.130055 27 C 8.376581 8.835385 9.065485 9.361879 9.187234 28 C 8.673035 9.045961 9.053631 9.244697 9.142641 29 C 7.833430 8.193697 8.059712 8.123959 8.020977 30 C 6.530062 6.990680 6.953421 6.993825 6.790565 31 C 10.033620 10.335288 10.259543 10.452772 10.419149 32 H 5.683711 6.352583 7.050793 6.664117 5.818016 33 H 5.512095 6.108358 5.997775 4.906479 3.912809 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619681 6.445038 7.273493 7.654801 7.171866 38 H 7.207247 7.828858 8.374181 8.754101 8.438646 39 H 9.225991 9.677992 9.978948 10.341451 10.175423 40 H 8.335927 8.617565 8.306606 8.277476 8.240801 41 H 5.999301 6.448164 6.267741 6.160444 5.941963 42 H 4.300916 5.232549 5.251338 4.240193 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014019 6.460817 8.788443 8.611789 9.788547 34 H 2.958761 3.085245 4.333427 4.716025 6.054153 35 H 4.906552 5.345610 6.812933 6.394507 7.102581 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349203 43 H 3.054661 4.068436 6.032759 6.077620 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782024 11.406998 33 H 11.075722 12.195971 12.177651 11.026455 9.778877 34 H 6.963843 8.241707 8.708402 8.008083 6.685964 35 H 8.175084 9.033781 8.953253 7.990091 7.009733 36 H 6.265378 7.323529 7.298474 6.198983 4.910451 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628827 9.735907 9.743105 8.636423 7.371656 43 H 8.471516 9.675045 9.898393 8.962347 7.650803 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464590 4.165145 0.000000 34 H 10.099751 5.614548 6.077586 0.000000 35 H 10.073768 8.081552 6.992007 4.187408 0.000000 36 H 8.612405 6.909139 4.890152 3.967741 5.156853 37 H 6.630016 9.733929 9.761043 5.041220 7.628316 38 H 4.579614 11.774442 11.296499 6.840760 8.508307 39 H 2.672859 14.056274 13.178026 9.011563 9.923256 40 H 2.673562 13.262168 11.200360 8.629485 8.180798 41 H 4.594748 10.787901 8.888994 6.301322 6.373078 42 H 11.045028 5.197813 2.576430 4.786306 6.235073 43 H 11.252531 4.795471 3.548610 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629253 2.244675 0.000000 39 H 8.327357 4.695985 2.451711 0.000000 40 H 6.507727 6.336551 4.950243 4.296534 0.000000 41 H 4.091384 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879436 10.712790 8.882892 43 H 3.189329 6.905933 8.536029 10.559294 9.376645 41 42 43 41 H 0.000000 42 H 6.533350 0.000000 43 H 6.995633 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965421890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000032 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1923 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2633 2473. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 0.000000097 -0.000000430 2 9 0.000000580 0.000001963 -0.000000414 3 9 0.000001333 -0.000000255 0.000000590 4 8 -0.000000549 -0.000000108 -0.000000171 5 1 -0.000000536 -0.000000065 -0.000000164 6 7 0.000000753 -0.000000438 0.000000438 7 7 -0.000000111 -0.000000362 0.000000070 8 7 0.000000340 -0.000000620 0.000000312 9 7 -0.000000265 -0.000000183 0.000000029 10 7 -0.000000374 -0.000000312 -0.000000232 11 6 0.000000204 -0.000000187 0.000000150 12 6 0.000000805 -0.000000727 0.000000483 13 6 0.000000166 -0.000000835 0.000000357 14 6 -0.000000001 -0.000000331 0.000000051 15 6 0.000000521 0.000000298 0.000000104 16 6 0.000000300 0.000000877 -0.000000152 17 6 0.000000676 0.000001324 -0.000000174 18 6 0.000001401 0.000001314 0.000000079 19 6 0.000001605 0.000000662 0.000000341 20 6 0.000001113 0.000000253 0.000000324 21 6 0.000000113 -0.000000269 0.000000118 22 6 -0.000000363 -0.000000147 -0.000000071 23 6 -0.000001172 0.000000212 -0.000000500 24 6 -0.000000722 -0.000000026 -0.000000268 25 6 -0.000000664 -0.000000057 -0.000000212 26 6 -0.000001099 0.000000100 -0.000000498 27 6 -0.000001101 -0.000000073 -0.000000440 28 6 -0.000000526 -0.000000202 -0.000000196 29 6 0.000000012 -0.000000225 -0.000000007 30 6 -0.000000132 -0.000000333 -0.000000000 31 6 -0.000000560 -0.000000037 0.000000222 32 1 -0.000000023 0.000000026 -0.000000019 33 1 0.000001206 -0.000000931 0.000000744 34 1 -0.000000187 0.000000927 -0.000000373 35 1 0.000001561 0.000001623 0.000000078 36 1 0.000000405 -0.000000600 0.000000349 37 1 -0.000001625 0.000000314 -0.000000705 38 1 -0.000001569 0.000000246 -0.000000644 39 1 -0.000001470 0.000000168 -0.000000562 40 1 0.000000375 -0.000000451 0.000000306 41 1 0.000000261 -0.000000382 0.000000224 42 1 0.000000591 -0.000001025 0.000000545 43 1 -0.000000178 -0.000001224 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000647 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 0.000000027 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 2.64D-11 DEPred=-1.36D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00161 0.00291 0.00409 0.00474 0.00938 Eigenvalues --- 0.01148 0.01540 0.01551 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02028 0.02074 0.02121 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02624 0.02877 Eigenvalues --- 0.03625 0.03783 0.04488 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06630 0.06657 0.07507 Eigenvalues --- 0.08344 0.08518 0.09253 0.10700 0.12795 Eigenvalues --- 0.13253 0.14382 0.15804 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16099 Eigenvalues --- 0.16930 0.17686 0.19827 0.20603 0.21176 Eigenvalues --- 0.22064 0.22533 0.22889 0.23042 0.24007 Eigenvalues --- 0.24156 0.24337 0.24502 0.24898 0.25028 Eigenvalues --- 0.25691 0.25927 0.26439 0.27298 0.28851 Eigenvalues --- 0.29936 0.30030 0.31224 0.32009 0.32582 Eigenvalues --- 0.33331 0.34321 0.34544 0.34965 0.35021 Eigenvalues --- 0.35246 0.35378 0.35399 0.35472 0.35493 Eigenvalues --- 0.35495 0.35687 0.35799 0.35890 0.36027 Eigenvalues --- 0.36197 0.36422 0.36871 0.41121 0.42717 Eigenvalues --- 0.42869 0.44285 0.45461 0.46215 0.46721 Eigenvalues --- 0.46904 0.47698 0.48433 0.49642 0.50397 Eigenvalues --- 0.51806 0.52172 0.52529 0.53002 0.53355 Eigenvalues --- 0.55288 0.56422 0.57025 0.59530 0.60765 Eigenvalues --- 0.65015 0.67764 1.39413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.54147831D-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= 1.61189975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 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2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 -0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 -0.00000 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2.18873 0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 -0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 -0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 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2.45216 0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07120 0.00000 0.00000 0.00000 0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 -0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75119 0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10410 -0.00000 0.00000 -0.00000 -0.00000 -0.10410 D76 3.01146 -0.00000 0.00000 -0.00000 -0.00000 3.01146 D77 1.23210 -0.00000 0.00000 -0.00000 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-0.00022 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000020 0.000004 NO Predicted change in Energy=-4.518793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709350 5.285937 7.306058 2 9 0 -1.132026 7.888713 3.767509 3 9 0 3.824090 9.716032 3.925523 4 8 0 3.137217 5.681923 4.877149 5 1 0 3.382489 5.430047 3.960835 6 7 0 5.340653 7.387230 0.975000 7 7 0 4.515220 5.989815 2.530337 8 7 0 5.004577 7.109624 3.115730 9 7 0 2.011227 7.549464 8.469798 10 7 0 -0.426722 9.364333 15.448274 11 6 0 4.736996 6.207082 1.248181 12 6 0 5.486760 7.928412 2.170742 13 6 0 4.929780 7.268124 4.558643 14 6 0 3.523757 6.994324 5.055543 15 6 0 2.376759 8.047385 4.913035 16 6 0 1.038653 7.524800 4.553909 17 6 0 0.082869 8.355026 4.103144 18 6 0 0.275900 9.786722 4.206016 19 6 0 1.551885 10.216154 4.186363 20 6 0 2.586334 9.399768 4.374129 21 6 0 3.027476 7.622837 6.287172 22 6 0 2.277762 6.933954 7.357450 23 6 0 1.070705 5.488964 8.885074 24 6 0 1.324049 6.746135 9.352992 25 6 0 0.940342 7.292944 10.667593 26 6 0 0.255248 6.518300 11.610210 27 6 0 -0.098529 7.045832 12.839096 28 6 0 0.231091 8.369215 13.147881 29 6 0 0.915553 9.152956 12.215292 30 6 0 1.264316 8.615001 10.988382 31 6 0 -0.132996 8.920115 14.420717 32 1 0 4.453410 5.489541 0.491677 33 1 0 5.923040 8.890443 2.394961 34 1 0 0.834134 6.469413 4.670655 35 1 0 -0.580798 10.405263 4.467089 36 1 0 3.631545 8.428679 6.690242 37 1 0 0.555363 4.676026 9.373838 38 1 0 -0.007155 5.490434 11.388502 39 1 0 -0.629059 6.437844 13.562562 40 1 0 1.170787 10.178710 12.455006 41 1 0 1.794337 9.215641 10.260216 42 1 0 5.267046 8.269195 4.807784 43 1 0 5.591565 6.537642 5.030690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231557 0.000000 3 F 5.960360 5.284615 0.000000 4 O 2.845208 4.932308 4.201360 0.000000 5 H 3.743084 5.144245 4.308819 0.981443 0.000000 6 N 7.595004 7.067190 4.053254 4.794786 4.071877 7 N 5.583535 6.085048 4.038428 2.738835 1.908598 8 N 5.634111 6.220104 2.973664 2.937339 2.483213 9 N 2.563002 5.666274 5.350788 4.202701 5.167498 10 N 9.353705 11.794710 12.286859 11.747787 12.725956 11 C 6.834693 6.604568 4.507137 4.000562 3.130011 12 C 6.900940 6.808786 3.006544 4.229859 3.724811 13 C 4.674240 6.144633 2.759646 2.414697 2.475886 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961188 16 C 3.610633 2.337243 3.599310 2.811522 3.198952 17 C 4.724765 1.343901 3.985050 4.132022 4.411716 18 C 5.649965 2.403536 3.559962 5.048459 5.356456 19 C 5.836466 3.577122 2.341170 4.852805 5.129210 20 C 5.127272 4.059246 1.353999 3.791949 4.069811 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042410 4.680728 2.908288 3.875455 23 C 1.715336 6.066324 7.074347 4.513443 5.440216 24 C 2.543732 6.207690 6.672924 4.945027 5.919849 25 C 3.989908 7.229164 7.722880 6.399288 7.376657 26 C 4.707319 8.081492 9.056298 7.371525 8.335279 27 C 6.081132 9.169092 10.097955 8.701891 9.672216 28 C 6.768956 9.491067 9.988767 9.169086 10.147504 29 C 6.299565 8.783844 8.803233 8.416187 9.385194 30 C 4.983998 7.642706 7.592674 7.032629 8.001062 31 C 8.198772 10.749544 11.244604 10.595276 11.573605 32 H 7.348953 6.905375 5.481839 4.582765 3.631180 33 H 7.407194 7.256811 2.725767 4.921043 4.569540 34 H 3.018603 2.587638 4.476114 2.442739 2.842224 35 H 6.285859 2.669511 4.491255 6.025092 6.380964 36 H 3.735089 5.614762 3.055819 3.328113 4.062448 37 H 2.445280 6.678291 8.109894 5.281857 6.153194 38 H 4.433347 8.068247 9.393093 7.233358 8.164777 39 H 6.777823 9.914689 11.110787 9.496981 10.454728 40 H 7.123268 9.274678 8.944617 9.028392 9.979598 41 H 4.916996 7.244280 6.670730 6.577834 7.518986 42 H 5.272419 6.494233 2.225723 3.351859 3.511358 43 H 4.670724 6.973357 3.800991 2.603777 2.692838 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202646 6.631719 6.149768 0.000000 10 N 15.705006 14.236688 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204238 14.605616 13 C 3.609086 2.433097 1.453518 4.888173 12.315448 14 C 4.484007 2.892872 2.443153 3.775323 11.368029 15 C 4.972786 3.805767 3.318905 3.610000 10.981125 16 C 5.597742 4.305525 4.239019 4.034935 11.145331 17 C 6.194046 5.264378 5.171964 4.840988 11.401332 18 C 6.469061 5.932642 5.542198 5.118254 11.272110 19 C 5.715805 5.420860 4.766326 5.066562 11.466086 20 C 4.815669 4.329891 3.560369 4.530881 11.476779 21 C 5.798748 4.358206 3.772315 2.408735 9.944349 22 C 7.093830 5.403576 5.045648 1.298928 8.870311 23 C 9.187227 7.245566 7.168487 2.302758 7.767649 24 C 9.313155 7.569955 7.251334 1.377527 6.860950 25 C 10.645092 8.982919 8.578009 2.458231 5.386505 26 C 11.820494 10.043444 9.749973 3.742853 4.826564 27 C 13.055958 11.343384 10.981330 4.878061 3.505848 28 C 13.238239 11.693912 11.181091 5.072015 2.591290 29 C 12.208335 10.805619 10.183189 4.219053 3.506930 30 C 10.880798 9.433902 8.845019 2.834873 4.828224 31 C 14.597873 13.098615 12.548915 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202762 33 H 2.148282 3.227062 2.129413 7.348751 14.523533 34 H 5.899913 4.285017 4.496694 4.121353 11.230645 35 H 7.507782 7.015454 6.624486 5.558405 11.031487 36 H 6.055548 4.902423 4.049970 2.562278 9.697840 37 H 10.039428 8.014988 8.054926 3.345665 7.735857 38 H 11.859086 9.958331 9.807038 4.102719 5.627155 39 H 13.963721 12.180900 11.888038 5.843205 3.487289 40 H 12.528794 11.279678 10.551745 4.847799 3.489255 41 H 10.106171 8.806827 8.110773 2.455358 5.645455 42 H 3.933639 3.308713 2.067981 4.952647 12.117687 43 H 4.151311 2.776761 2.082977 5.066564 12.358642 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612199 1.516171 0.000000 15 C 4.731659 4.148064 2.692723 1.563601 0.000000 16 C 5.132442 5.062415 3.899586 2.590132 1.480741 17 C 5.867314 5.754842 4.988123 3.820769 2.452039 18 C 6.439254 5.894804 5.303421 4.366664 2.817584 19 C 5.903432 4.977924 4.498849 3.876073 2.431467 20 C 4.958845 3.928393 3.173278 2.670065 1.470810 21 C 5.506202 4.804836 2.594685 1.469092 1.578584 22 C 6.625658 6.179689 3.870166 2.618190 2.687878 23 C 8.501736 8.398494 6.064311 4.790499 4.901875 24 C 8.810604 8.385145 6.021590 4.834085 4.744962 25 C 10.213668 9.657651 7.296266 6.185330 5.978913 26 C 11.294006 10.883965 8.493414 7.339850 7.189649 27 C 12.587102 12.074278 9.690160 8.585296 8.363767 28 C 12.906622 12.178422 9.852162 8.844089 8.515877 29 C 11.981616 11.103532 8.848213 7.919874 7.528635 30 C 10.617396 9.800572 7.522715 6.552117 6.202382 31 C 14.303604 13.513957 11.208090 10.236552 9.872008 32 H 1.080547 3.136106 4.464358 4.894640 5.513932 33 H 3.149958 1.079869 2.880973 4.053458 4.430299 34 H 5.197546 5.479523 4.174302 2.767262 2.220008 35 H 7.501002 6.944297 6.341647 5.369185 3.808622 36 H 5.981099 4.911005 2.752456 2.177437 2.208696 37 H 9.265879 9.315648 7.002899 5.730056 5.880672 38 H 11.218141 11.004270 8.612809 7.405093 7.358853 39 H 13.434723 13.015322 10.614170 9.482875 9.297305 40 H 12.413082 11.377942 9.217054 8.392189 7.929580 41 H 9.946228 8.985018 6.792036 5.917243 5.504215 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891907 3.181907 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121592 4.174626 4.698646 4.621204 3.882739 23 C 4.785880 5.661889 6.402814 6.682495 6.159557 24 C 4.870213 5.629384 6.069197 6.227921 5.781367 25 C 6.118869 6.704869 6.957902 7.136209 6.837813 26 C 7.170645 7.730415 8.093522 8.394575 8.130048 27 C 8.376570 8.835369 9.065470 9.361869 9.187229 28 C 8.673037 9.045963 9.053634 9.244701 9.142644 29 C 7.833443 8.193717 8.059734 8.123977 8.020989 30 C 6.530077 6.990701 6.953444 6.993843 6.790577 31 C 10.033622 10.335291 10.259548 10.452777 10.419154 32 H 5.683711 6.352583 7.050792 6.664114 5.818013 33 H 5.512102 6.108367 5.997785 4.906488 3.912815 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390446 3.713417 2.720269 37 H 5.619680 6.445038 7.273493 7.654801 7.171867 38 H 7.207221 7.828821 8.374146 8.754076 8.438632 39 H 9.225973 9.677966 9.978922 10.341434 10.175414 40 H 8.335949 8.617598 8.306643 8.277505 8.240819 41 H 5.999329 6.448203 6.267785 6.160479 5.941985 42 H 4.300917 5.232549 5.251338 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025040 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338138 7.345652 9.049409 9.481288 10.915272 33 H 5.014022 6.460819 8.788445 8.611792 9.788550 34 H 2.958761 3.085243 4.333425 4.716023 6.054151 35 H 4.906551 5.345609 6.812932 6.394506 7.102580 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307115 4.853245 2.725608 2.737187 2.160209 39 H 8.228351 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629099 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349203 43 H 3.054660 4.068435 6.032759 6.077619 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929152 13.251450 13.649176 12.782025 11.406999 33 H 11.075727 12.195976 12.177654 11.026455 9.778878 34 H 6.963829 8.241696 8.708403 8.008094 6.685976 35 H 8.175061 9.033762 8.953257 7.990118 7.009760 36 H 6.265382 7.323532 7.298474 6.198980 4.910447 37 H 2.912971 4.248713 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154533 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628832 9.735912 9.743103 8.636416 7.371649 43 H 8.471525 9.675052 9.898391 8.962335 7.650791 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464593 4.165145 0.000000 34 H 10.099752 5.614549 6.077592 0.000000 35 H 10.073773 8.081551 6.992017 4.187408 0.000000 36 H 8.612405 6.909139 4.890155 3.967740 5.156853 37 H 6.630016 9.733928 9.761045 5.041218 7.628316 38 H 4.579614 11.774440 11.296506 6.840734 8.508265 39 H 2.672859 14.056272 13.178033 9.011545 9.923224 40 H 2.673562 13.262170 11.200359 8.629504 8.180843 41 H 4.594749 10.787902 8.888992 6.301345 6.373130 42 H 11.045027 5.197813 2.576430 4.786306 6.235073 43 H 11.252528 4.795472 3.548608 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629259 2.244673 0.000000 39 H 8.327361 4.695984 2.451711 0.000000 40 H 6.507722 6.336551 4.950243 4.296534 0.000000 41 H 4.091376 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879446 10.712797 8.882881 43 H 3.189328 6.905931 8.536047 10.559307 9.376627 41 42 43 41 H 0.000000 42 H 6.533336 0.000000 43 H 6.995611 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964596494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000025 -0.000019 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1034 318. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3112 2929. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001088 0.000000139 -0.000000447 2 9 0.000000543 0.000001929 -0.000000414 3 9 0.000001268 -0.000000262 0.000000617 4 8 -0.000000539 -0.000000100 -0.000000190 5 1 -0.000000548 -0.000000090 -0.000000146 6 7 0.000000747 -0.000000449 0.000000230 7 7 -0.000000020 -0.000000257 0.000000038 8 7 0.000000319 -0.000000697 0.000000327 9 7 -0.000000196 -0.000000210 -0.000000046 10 7 -0.000000352 -0.000000362 -0.000000328 11 6 0.000000134 -0.000000291 0.000000232 12 6 0.000000786 -0.000000711 0.000000700 13 6 0.000000144 -0.000000840 0.000000324 14 6 0.000000014 -0.000000309 0.000000046 15 6 0.000000500 0.000000287 0.000000098 16 6 0.000000229 0.000000914 -0.000000182 17 6 0.000000826 0.000001449 -0.000000165 18 6 0.000001328 0.000001176 0.000000089 19 6 0.000001514 0.000000782 0.000000318 20 6 0.000001262 0.000000209 0.000000338 21 6 0.000000098 -0.000000325 0.000000185 22 6 -0.000000337 -0.000000125 -0.000000102 23 6 -0.000001192 0.000000162 -0.000000545 24 6 -0.000000724 0.000000023 -0.000000218 25 6 -0.000000641 -0.000000021 -0.000000229 26 6 -0.000001116 0.000000097 -0.000000454 27 6 -0.000001031 0.000000286 -0.000000287 28 6 -0.000000569 -0.000000188 -0.000000083 29 6 -0.000000172 -0.000000374 0.000000258 30 6 -0.000000149 -0.000000336 0.000000016 31 6 -0.000000467 -0.000000144 -0.000000074 32 1 -0.000000012 0.000000040 -0.000000032 33 1 0.000001215 -0.000000888 0.000000737 34 1 -0.000000183 0.000000926 -0.000000379 35 1 0.000001609 0.000001611 0.000000076 36 1 0.000000397 -0.000000592 0.000000341 37 1 -0.000001650 0.000000283 -0.000000691 38 1 -0.000001540 0.000000186 -0.000000647 39 1 -0.000001415 0.000000153 -0.000000596 40 1 0.000000347 -0.000000473 0.000000255 41 1 0.000000248 -0.000000356 0.000000175 42 1 0.000000590 -0.000001029 0.000000542 43 1 -0.000000177 -0.000001220 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000646 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 0.000000042 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -1.00D-11 DEPred=-4.52D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00161 0.00291 0.00409 0.00474 0.00938 Eigenvalues --- 0.01148 0.01540 0.01551 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02028 0.02074 0.02121 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02624 0.02877 Eigenvalues --- 0.03625 0.03783 0.04488 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06630 0.06657 0.07507 Eigenvalues --- 0.08344 0.08518 0.09253 0.10700 0.12795 Eigenvalues --- 0.13253 0.14382 0.15804 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16099 Eigenvalues --- 0.16930 0.17686 0.19827 0.20603 0.21176 Eigenvalues --- 0.22064 0.22533 0.22889 0.23042 0.24007 Eigenvalues --- 0.24156 0.24337 0.24502 0.24898 0.25028 Eigenvalues --- 0.25691 0.25927 0.26439 0.27298 0.28851 Eigenvalues --- 0.29936 0.30030 0.31224 0.32009 0.32582 Eigenvalues --- 0.33331 0.34321 0.34544 0.34965 0.35021 Eigenvalues --- 0.35246 0.35378 0.35399 0.35472 0.35493 Eigenvalues --- 0.35495 0.35687 0.35799 0.35890 0.36027 Eigenvalues --- 0.36197 0.36422 0.36871 0.41121 0.42717 Eigenvalues --- 0.42869 0.44285 0.45461 0.46215 0.46721 Eigenvalues --- 0.46904 0.47698 0.48433 0.49642 0.50397 Eigenvalues --- 0.51806 0.52172 0.52529 0.53002 0.53355 Eigenvalues --- 0.55288 0.56422 0.57025 0.59530 0.60765 Eigenvalues --- 0.65015 0.67764 1.39413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.77722488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61189975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12796 A25 2.10688 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A44 2.18873 -0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 -0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 -0.00000 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-2.56471 D41 2.45217 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 -0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 0.00000 0.00000 -0.00000 -0.00000 -0.10410 D76 3.01146 -0.00000 0.00000 -0.00000 -0.00000 3.01145 D77 1.23210 0.00000 0.00000 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-0.00023 D96 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 0.00000 -0.00001 -0.00001 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D104 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000033 0.000004 NO Predicted change in Energy=-1.277431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709333 5.285938 7.306051 2 9 0 -1.132020 7.888746 3.767506 3 9 0 3.824110 9.716032 3.925538 4 8 0 3.137206 5.681921 4.877144 5 1 0 3.382480 5.430043 3.960832 6 7 0 5.340644 7.387225 0.975000 7 7 0 4.515222 5.989803 2.530336 8 7 0 5.004576 7.109613 3.115730 9 7 0 2.011229 7.549459 8.469799 10 7 0 -0.426730 9.364334 15.448269 11 6 0 4.736992 6.207075 1.248180 12 6 0 5.486753 7.928406 2.170743 13 6 0 4.929780 7.268110 4.558644 14 6 0 3.523755 6.994319 5.055543 15 6 0 2.376765 8.047389 4.913038 16 6 0 1.038656 7.524815 4.553907 17 6 0 0.082879 8.355049 4.103144 18 6 0 0.275920 9.786744 4.206022 19 6 0 1.551908 10.216168 4.186373 20 6 0 2.586350 9.399773 4.374138 21 6 0 3.027479 7.622831 6.287174 22 6 0 2.277759 6.933950 7.357449 23 6 0 1.070691 5.488965 8.885068 24 6 0 1.324046 6.746132 9.352990 25 6 0 0.940341 7.292941 10.667592 26 6 0 0.255299 6.518280 11.610233 27 6 0 -0.098480 7.045812 12.839118 28 6 0 0.231087 8.369214 13.147879 29 6 0 0.915499 9.152972 12.215267 30 6 0 1.264264 8.615016 10.988358 31 6 0 -0.133002 8.920115 14.420714 32 1 0 4.453407 5.489535 0.491675 33 1 0 5.923030 8.890437 2.394963 34 1 0 0.834129 6.469429 4.670649 35 1 0 -0.580774 10.405290 4.467096 36 1 0 3.631553 8.428667 6.690246 37 1 0 0.555338 4.676031 9.373828 38 1 0 -0.007058 5.490397 11.388546 39 1 0 -0.628968 6.437811 13.562602 40 1 0 1.170692 10.178741 12.454963 41 1 0 1.794246 9.215669 10.260176 42 1 0 5.267053 8.269178 4.807788 43 1 0 5.591561 6.537622 5.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231559 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932308 4.201362 0.000000 5 H 3.743085 5.144249 4.308825 0.981443 0.000000 6 N 7.595001 7.067177 4.053257 4.794782 4.071874 7 N 5.583538 6.085056 4.038440 2.738837 1.908599 8 N 5.634111 6.220102 2.973669 2.937338 2.483212 9 N 2.563002 5.666277 5.350783 4.202701 5.167498 10 N 9.353705 11.794704 12.286850 11.747787 12.725956 11 C 6.834692 6.604568 4.507148 4.000561 3.130010 12 C 6.900937 6.808772 3.006542 4.229855 3.724808 13 C 4.674241 6.144632 2.759646 2.414697 2.475885 14 C 3.357899 4.912767 2.962236 1.379723 1.914500 15 C 3.714511 3.694453 2.419573 2.484954 2.961192 16 C 3.610634 2.337243 3.599310 2.811522 3.198956 17 C 4.724766 1.343901 3.985051 4.132022 4.411721 18 C 5.649966 2.403536 3.559962 5.048459 5.356461 19 C 5.836467 3.577123 2.341170 4.852806 5.129215 20 C 5.127272 4.059246 1.353999 3.791950 4.069816 21 C 2.869963 4.870407 3.254755 2.401532 3.216552 22 C 1.744046 5.042412 4.680725 2.908288 3.875455 23 C 1.715336 6.066328 7.074344 4.513443 5.440216 24 C 2.543733 6.207694 6.672920 4.945027 5.919850 25 C 3.989908 7.229167 7.722874 6.399288 7.376657 26 C 4.707320 8.081534 9.056299 7.371524 8.335278 27 C 6.081133 9.169127 10.097954 8.701890 9.672216 28 C 6.768956 9.491065 9.988759 9.169086 10.147505 29 C 6.299566 8.783808 8.803219 8.416188 9.385196 30 C 4.983998 7.642667 7.592659 7.032631 8.001064 31 C 8.198772 10.749539 11.244595 10.595276 11.573606 32 H 7.348953 6.905379 5.481852 4.582765 3.631180 33 H 7.407189 7.256789 2.725753 4.921038 4.569536 34 H 3.018606 2.587638 4.476115 2.442738 2.842227 35 H 6.285859 2.669511 4.491255 6.025092 6.380969 36 H 3.735090 5.614762 3.055813 3.328113 4.062448 37 H 2.445280 6.678291 8.109892 5.281858 6.153194 38 H 4.433347 8.068325 9.393100 7.233356 8.164775 39 H 6.777824 9.914746 11.110789 9.496979 10.454727 40 H 7.123268 9.274615 8.944597 9.028394 9.979599 41 H 4.916996 7.244206 6.670708 6.577837 7.518988 42 H 5.272420 6.494232 2.225721 3.351859 3.511358 43 H 4.670726 6.973357 3.800991 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149768 0.000000 10 N 15.705003 14.236690 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204233 14.605612 13 C 3.609086 2.433097 1.453518 4.888173 12.315450 14 C 4.484004 2.892875 2.443153 3.775323 11.368029 15 C 4.972780 3.805775 3.318905 3.610000 10.981122 16 C 5.597733 4.305533 4.239018 4.034937 11.145327 17 C 6.194035 5.264387 5.171963 4.840991 11.401326 18 C 6.469052 5.932652 5.542198 5.118256 11.272102 19 C 5.715799 5.420871 4.766328 5.066562 11.466078 20 C 4.815665 4.329902 3.560372 4.530880 11.476772 21 C 5.798744 4.358209 3.772315 2.408734 9.944349 22 C 7.093827 5.403579 5.045648 1.298928 8.870311 23 C 9.187224 7.245568 7.168487 2.302758 7.767648 24 C 9.313152 7.569957 7.251333 1.377527 6.860949 25 C 10.645089 8.982922 8.578009 2.458231 5.386504 26 C 11.820490 10.043443 9.749968 3.742852 4.826563 27 C 13.055954 11.343385 10.981326 4.878061 3.505847 28 C 13.238235 11.693914 11.181092 5.072015 2.591289 29 C 12.208332 10.805625 10.183194 4.219053 3.506930 30 C 10.880795 9.433907 8.845024 2.834874 4.828224 31 C 14.597869 13.098618 12.548915 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348744 14.523527 34 H 5.899903 4.285023 4.496692 4.121356 11.230643 35 H 7.507773 7.015464 6.624486 5.558407 11.031477 36 H 6.055546 4.902426 4.049971 2.562277 9.697840 37 H 10.039425 8.014990 8.054926 3.345665 7.735857 38 H 11.859082 9.958329 9.807029 4.102719 5.627154 39 H 13.963717 12.180899 11.888031 5.843205 3.487288 40 H 12.528792 11.279685 10.551752 4.847799 3.489255 41 H 10.106168 8.806835 8.110782 2.455359 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117689 43 H 4.151313 2.776756 2.082976 5.066564 12.358645 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612194 1.516171 0.000000 15 C 4.731661 4.148056 2.692723 1.563602 0.000000 16 C 5.132443 5.062403 3.899586 2.590132 1.480741 17 C 5.867315 5.754829 4.988123 3.820769 2.452039 18 C 6.439257 5.894791 5.303421 4.366664 2.817584 19 C 5.903437 4.977914 4.498850 3.876074 2.431467 20 C 4.958851 3.928386 3.173279 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625658 6.179684 3.870166 2.618190 2.687879 23 C 8.501736 8.398490 6.064311 4.790499 4.901876 24 C 8.810604 8.385141 6.021589 4.834085 4.744962 25 C 10.213667 9.657646 7.296266 6.185330 5.978913 26 C 11.294006 10.883958 8.493405 7.339849 7.189660 27 C 12.587101 12.074271 9.690153 8.585294 8.363775 28 C 12.906622 12.178418 9.852163 8.844089 8.515875 29 C 11.981616 11.103531 8.848222 7.919876 7.528623 30 C 10.617396 9.800571 7.522725 6.552119 6.202369 31 C 14.303604 13.513953 11.208091 10.236552 9.872005 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053451 4.430285 34 H 5.197544 5.479512 4.174301 2.767262 2.220008 35 H 7.501005 6.944284 6.341647 5.369186 3.808622 36 H 5.981100 4.911002 2.752456 2.177437 2.208696 37 H 9.265878 9.315645 7.002901 5.730057 5.880672 38 H 11.218140 11.004260 8.612793 7.405090 7.358874 39 H 13.434723 13.015313 10.614158 9.482873 9.297319 40 H 12.413083 11.377943 9.217069 8.392191 7.929559 41 H 9.946229 8.985020 6.792056 5.917246 5.504188 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072443 3.649119 2.647985 22 C 3.121593 4.174628 4.698647 4.621205 3.882738 23 C 4.785882 5.661891 6.402815 6.682496 6.159556 24 C 4.870215 5.629387 6.069199 6.227921 5.781366 25 C 6.118871 6.704871 6.957902 7.136209 6.837811 26 C 7.170669 7.730448 8.093554 8.394597 8.130060 27 C 8.376589 8.835397 9.065496 9.361887 9.187237 28 C 8.673035 9.045961 9.053630 9.244696 9.142639 29 C 7.833422 8.193685 8.059698 8.123949 8.020970 30 C 6.530053 6.990667 6.953406 6.993814 6.790557 31 C 10.033619 10.335287 10.259541 10.452770 10.419147 32 H 5.683715 6.352589 7.050799 6.664124 5.818022 33 H 5.512084 6.108345 5.997762 4.906467 3.912798 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720267 37 H 5.619680 6.445037 7.273492 7.654800 7.171866 38 H 7.207265 7.828883 8.374206 8.754118 8.438656 39 H 9.226003 9.678010 9.978966 10.341464 10.175430 40 H 8.335913 8.617544 8.306582 8.277458 8.240789 41 H 5.999284 6.448138 6.267712 6.160422 5.941949 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014015 6.460813 8.788439 8.611785 9.788543 34 H 2.958762 3.085246 4.333428 4.716026 6.054154 35 H 4.906552 5.345610 6.812934 6.394508 7.102582 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349203 43 H 3.054660 4.068436 6.032759 6.077619 7.347043 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251453 13.649177 12.782025 11.406998 33 H 11.075716 12.195966 12.177647 11.026452 9.778875 34 H 6.963853 8.241715 8.708403 8.008076 6.685956 35 H 8.175101 9.033795 8.953252 7.990075 7.009715 36 H 6.265376 7.323527 7.298474 6.198985 4.910453 37 H 2.912973 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628823 9.735904 9.743105 8.636426 7.371660 43 H 8.471509 9.675039 9.898394 8.962353 7.650810 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464586 4.165145 0.000000 34 H 10.099751 5.614551 6.077577 0.000000 35 H 10.073765 8.081559 6.991994 4.187408 0.000000 36 H 8.612405 6.909141 4.890149 3.967741 5.156853 37 H 6.630016 9.733929 9.761040 5.041220 7.628314 38 H 4.579614 11.774444 11.296493 6.840778 8.508336 39 H 2.672859 14.056276 13.178020 9.011575 9.923278 40 H 2.673562 13.262168 11.200358 8.629474 8.180769 41 H 4.594748 10.787901 8.888993 6.301307 6.373044 42 H 11.045028 5.197813 2.576430 4.786305 6.235073 43 H 11.252531 4.795469 3.548614 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629249 2.244676 0.000000 39 H 8.327354 4.695985 2.451711 0.000000 40 H 6.507730 6.336550 4.950243 4.296533 0.000000 41 H 4.091389 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879429 10.712784 8.882899 43 H 3.189329 6.905934 8.536016 10.559285 9.376656 41 42 43 41 H 0.000000 42 H 6.533358 0.000000 43 H 6.995647 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965275782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000044 0.000034 -0.000022 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2338 1819. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 0.000000122 -0.000000411 2 9 0.000000640 0.000001999 -0.000000407 3 9 0.000001724 -0.000000168 0.000000431 4 8 -0.000000570 -0.000000075 -0.000000134 5 1 -0.000000522 -0.000000031 -0.000000242 6 7 0.000000705 -0.000000495 0.000000789 7 7 -0.000000262 -0.000000619 0.000000063 8 7 0.000000333 -0.000000535 0.000000415 9 7 -0.000000282 -0.000000166 -0.000000018 10 7 -0.000000536 -0.000000024 0.000000366 11 6 0.000000334 0.000000026 -0.000000030 12 6 0.000000915 -0.000000644 -0.000000003 13 6 0.000000189 -0.000000858 0.000000490 14 6 -0.000000045 -0.000000311 0.000000207 15 6 0.000000476 0.000000004 0.000000178 16 6 0.000000401 0.000000801 -0.000000161 17 6 0.000000606 0.000001387 -0.000000211 18 6 0.000001457 0.000001416 0.000000122 19 6 0.000001324 0.000000640 0.000000325 20 6 0.000000832 0.000000237 0.000000478 21 6 0.000000121 -0.000000248 0.000000017 22 6 -0.000000355 -0.000000081 -0.000000096 23 6 -0.000001223 0.000000169 -0.000000424 24 6 -0.000000704 -0.000000088 -0.000000320 25 6 -0.000000693 -0.000000123 -0.000000176 26 6 -0.000001176 0.000000077 -0.000000418 27 6 -0.000001113 -0.000000173 -0.000000543 28 6 -0.000000525 -0.000000045 -0.000000081 29 6 0.000000049 -0.000000271 -0.000000066 30 6 -0.000000082 -0.000000168 0.000000096 31 6 -0.000000364 -0.000000429 -0.000000526 32 1 -0.000000043 0.000000007 0.000000030 33 1 0.000001197 -0.000000984 0.000000770 34 1 -0.000000169 0.000000992 -0.000000356 35 1 0.000001621 0.000001551 0.000000050 36 1 0.000000405 -0.000000632 0.000000340 37 1 -0.000001605 0.000000351 -0.000000711 38 1 -0.000001581 0.000000307 -0.000000645 39 1 -0.000001479 0.000000171 -0.000000585 40 1 0.000000392 -0.000000471 0.000000293 41 1 0.000000254 -0.000000410 0.000000255 42 1 0.000000620 -0.000000999 0.000000548 43 1 -0.000000208 -0.000001210 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000658 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 0.000000072 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -7.73D-12 DEPred=-1.28D-11 R= 6.05D-01 Trust test= 6.05D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00161 0.00291 0.00409 0.00474 0.00938 Eigenvalues --- 0.01148 0.01540 0.01551 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02028 0.02074 0.02121 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02624 0.02877 Eigenvalues --- 0.03625 0.03783 0.04488 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06630 0.06657 0.07507 Eigenvalues --- 0.08344 0.08518 0.09253 0.10700 0.12795 Eigenvalues --- 0.13253 0.14382 0.15804 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16099 Eigenvalues --- 0.16930 0.17686 0.19827 0.20603 0.21176 Eigenvalues --- 0.22064 0.22533 0.22889 0.23042 0.24007 Eigenvalues --- 0.24156 0.24337 0.24502 0.24898 0.25028 Eigenvalues --- 0.25691 0.25927 0.26439 0.27298 0.28851 Eigenvalues --- 0.29936 0.30030 0.31224 0.32009 0.32582 Eigenvalues --- 0.33331 0.34321 0.34544 0.34965 0.35021 Eigenvalues --- 0.35246 0.35378 0.35399 0.35472 0.35493 Eigenvalues --- 0.35495 0.35687 0.35799 0.35890 0.36027 Eigenvalues --- 0.36197 0.36422 0.36871 0.41121 0.42717 Eigenvalues --- 0.42869 0.44285 0.45461 0.46215 0.46721 Eigenvalues --- 0.46904 0.47698 0.48433 0.49642 0.50397 Eigenvalues --- 0.51806 0.52172 0.52529 0.53002 0.53355 Eigenvalues --- 0.55288 0.56422 0.57025 0.59530 0.60765 Eigenvalues --- 0.65015 0.67764 1.39413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.07753684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35181 0.64819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 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-0.00000 0.00154 D91 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 -0.00000 0.00000 3.14016 D100 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 D105 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.558735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709342 5.285937 7.306055 2 9 0 -1.132024 7.888724 3.767506 3 9 0 3.824097 9.716032 3.925529 4 8 0 3.137213 5.681922 4.877147 5 1 0 3.382487 5.430046 3.960834 6 7 0 5.340650 7.387228 0.975000 7 7 0 4.515222 5.989810 2.530337 8 7 0 5.004577 7.109620 3.115731 9 7 0 2.011228 7.549462 8.469799 10 7 0 -0.426723 9.364333 15.448273 11 6 0 4.736996 6.207079 1.248181 12 6 0 5.486757 7.928411 2.170742 13 6 0 4.929780 7.268119 4.558644 14 6 0 3.523756 6.994322 5.055543 15 6 0 2.376761 8.047386 4.913036 16 6 0 1.038654 7.524805 4.553907 17 6 0 0.082873 8.355033 4.103143 18 6 0 0.275906 9.786729 4.206018 19 6 0 1.551892 10.216159 4.186367 20 6 0 2.586339 9.399770 4.374132 21 6 0 3.027477 7.622834 6.287173 22 6 0 2.277761 6.933953 7.357449 23 6 0 1.070699 5.488965 8.885072 24 6 0 1.324047 6.746134 9.352991 25 6 0 0.940342 7.292943 10.667593 26 6 0 0.255265 6.518294 11.610218 27 6 0 -0.098512 7.045825 12.839104 28 6 0 0.231090 8.369215 13.147881 29 6 0 0.915536 9.152961 12.215283 30 6 0 1.264299 8.615006 10.988374 31 6 0 -0.132996 8.920115 14.420716 32 1 0 4.453411 5.489538 0.491677 33 1 0 5.923035 8.890442 2.394962 34 1 0 0.834133 6.469418 4.670651 35 1 0 -0.580791 10.405271 4.467091 36 1 0 3.631547 8.428675 6.690244 37 1 0 0.555352 4.676028 9.373834 38 1 0 -0.007123 5.490422 11.388517 39 1 0 -0.629028 6.437833 13.562576 40 1 0 1.170756 10.178720 12.454992 41 1 0 1.794306 9.215650 10.260202 42 1 0 5.267048 8.269190 4.807786 43 1 0 5.591564 6.537635 5.030690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231557 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144247 4.308822 0.981443 0.000000 6 N 7.595003 7.067184 4.053256 4.794784 4.071876 7 N 5.583537 6.085051 4.038434 2.738836 1.908598 8 N 5.634111 6.220103 2.973666 2.937338 2.483213 9 N 2.563002 5.666276 5.350786 4.202701 5.167498 10 N 9.353705 11.794710 12.286855 11.747787 12.725956 11 C 6.834693 6.604568 4.507142 4.000561 3.130010 12 C 6.900939 6.808780 3.006544 4.229857 3.724810 13 C 4.674241 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961189 16 C 3.610633 2.337243 3.599310 2.811522 3.198954 17 C 4.724764 1.343901 3.985050 4.132022 4.411718 18 C 5.649964 2.403536 3.559962 5.048459 5.356458 19 C 5.836465 3.577123 2.341170 4.852806 5.129212 20 C 5.127272 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680727 2.908288 3.875455 23 C 1.715336 6.066325 7.074346 4.513444 5.440216 24 C 2.543732 6.207692 6.672922 4.945028 5.919850 25 C 3.989908 7.229167 7.722877 6.399289 7.376657 26 C 4.707320 8.081508 9.056298 7.371525 8.335279 27 C 6.081132 9.169106 10.097954 8.701891 9.672216 28 C 6.768956 9.491069 9.988763 9.169086 10.147505 29 C 6.299565 8.783834 8.803227 8.416187 9.385195 30 C 4.983998 7.642695 7.592668 7.032630 8.001063 31 C 8.198772 10.749545 11.244600 10.595276 11.573605 32 H 7.348953 6.905376 5.481845 4.582765 3.631180 33 H 7.407192 7.256801 2.725761 4.921041 4.569539 34 H 3.018604 2.587638 4.476114 2.442739 2.842225 35 H 6.285857 2.669511 4.491255 6.025092 6.380966 36 H 3.735090 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678290 8.109893 5.281858 6.153195 38 H 4.433347 8.068275 9.393095 7.233358 8.164777 39 H 6.777824 9.914711 11.110787 9.496981 10.454728 40 H 7.123268 9.274658 8.944609 9.028393 9.979598 41 H 4.916996 7.244256 6.670721 6.577835 7.518987 42 H 5.272420 6.494232 2.225722 3.351859 3.511358 43 H 4.670726 6.973357 3.800991 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149768 0.000000 10 N 15.705004 14.236688 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605613 13 C 3.609086 2.433097 1.453518 4.888173 12.315448 14 C 4.484006 2.892873 2.443153 3.775323 11.368028 15 C 4.972783 3.805771 3.318905 3.610001 10.981124 16 C 5.597738 4.305528 4.239018 4.034937 11.145331 17 C 6.194041 5.264382 5.171964 4.840990 11.401331 18 C 6.469058 5.932647 5.542198 5.118255 11.272108 19 C 5.715803 5.420865 4.766327 5.066562 11.466083 20 C 4.815668 4.329896 3.560371 4.530881 11.476776 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093829 5.403578 5.045648 1.298928 8.870311 23 C 9.187226 7.245567 7.168488 2.302758 7.767648 24 C 9.313154 7.569956 7.251334 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820492 10.043444 9.749971 3.742852 4.826564 27 C 13.055956 11.343385 10.981328 4.878061 3.505847 28 C 13.238237 11.693913 11.181091 5.072015 2.591290 29 C 12.208334 10.805621 10.183190 4.219053 3.506930 30 C 10.880796 9.433904 8.845020 2.834873 4.828224 31 C 14.597871 13.098616 12.548914 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348748 14.523530 34 H 5.899908 4.285019 4.496692 4.121355 11.230646 35 H 7.507779 7.015459 6.624487 5.558406 11.031484 36 H 6.055547 4.902425 4.049971 2.562277 9.697839 37 H 10.039427 8.014989 8.054926 3.345665 7.735857 38 H 11.859085 9.958331 9.807035 4.102719 5.627154 39 H 13.963720 12.180900 11.888035 5.843205 3.487289 40 H 12.528793 11.279680 10.551747 4.847799 3.489255 41 H 10.106169 8.806829 8.110775 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117687 43 H 4.151312 2.776759 2.082977 5.066564 12.358642 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731660 4.148060 2.692723 1.563601 0.000000 16 C 5.132442 5.062410 3.899586 2.590132 1.480741 17 C 5.867314 5.754836 4.988123 3.820769 2.452039 18 C 6.439256 5.894799 5.303421 4.366664 2.817584 19 C 5.903435 4.977920 4.498850 3.876073 2.431467 20 C 4.958848 3.928390 3.173278 2.670066 1.470810 21 C 5.506202 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687878 23 C 8.501737 8.398493 6.064311 4.790499 4.901875 24 C 8.810604 8.385143 6.021589 4.834085 4.744962 25 C 10.213668 9.657649 7.296265 6.185330 5.978914 26 C 11.294006 10.883962 8.493410 7.339850 7.189653 27 C 12.587102 12.074275 9.690157 8.585295 8.363770 28 C 12.906622 12.178420 9.852162 8.844089 8.515876 29 C 11.981616 11.103531 8.848215 7.919875 7.528631 30 C 10.617396 9.800571 7.522718 6.552117 6.202378 31 C 14.303604 13.513954 11.208089 10.236551 9.872007 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053455 4.430293 34 H 5.197544 5.479518 4.174302 2.767262 2.220008 35 H 7.501004 6.944292 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265879 9.315647 7.002900 5.730057 5.880672 38 H 11.218141 11.004267 8.612804 7.405092 7.358860 39 H 13.434723 13.015319 10.614165 9.482874 9.297310 40 H 12.413082 11.377941 9.217058 8.392189 7.929573 41 H 9.946228 8.985018 6.792042 5.917244 5.504206 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121593 4.174627 4.698646 4.621204 3.882738 23 C 4.785881 5.661889 6.402813 6.682495 6.159556 24 C 4.870214 5.629385 6.069197 6.227920 5.781367 25 C 6.118871 6.704871 6.957902 7.136209 6.837812 26 C 7.170654 7.730427 8.093533 8.394582 8.130052 27 C 8.376578 8.835380 9.065479 9.361875 9.187231 28 C 8.673037 9.045964 9.053633 9.244699 9.142642 29 C 7.833437 8.193708 8.059723 8.123967 8.020982 30 C 6.530070 6.990691 6.953432 6.993833 6.790570 31 C 10.033622 10.335291 10.259546 10.452774 10.419151 32 H 5.683712 6.352586 7.050795 6.664119 5.818017 33 H 5.512094 6.108358 5.997775 4.906479 3.912808 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713416 2.720268 37 H 5.619680 6.445037 7.273492 7.654800 7.171866 38 H 7.207237 7.828843 8.374167 8.754090 8.438640 39 H 9.225984 9.677982 9.978938 10.341444 10.175419 40 H 8.335938 8.617581 8.306623 8.277489 8.240809 41 H 5.999315 6.448182 6.267761 6.160460 5.941973 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915273 33 H 5.014019 6.460817 8.788443 8.611789 9.788547 34 H 2.958761 3.085245 4.333427 4.716025 6.054154 35 H 4.906551 5.345609 6.812931 6.394506 7.102581 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349203 43 H 3.054660 4.068436 6.032759 6.077619 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649176 12.782025 11.406999 33 H 11.075723 12.195972 12.177650 11.026453 9.778875 34 H 6.963839 8.241704 8.708405 8.008090 6.685971 35 H 8.175074 9.033773 8.953256 7.990104 7.009746 36 H 6.265379 7.323530 7.298474 6.198981 4.910448 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628829 9.735909 9.743103 8.636419 7.371652 43 H 8.471520 9.675047 9.898391 8.962340 7.650796 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099753 5.614549 6.077585 0.000000 35 H 10.073771 8.081555 6.992008 4.187408 0.000000 36 H 8.612404 6.909140 4.890152 3.967741 5.156853 37 H 6.630016 9.733929 9.761043 5.041220 7.628314 38 H 4.579614 11.774442 11.296501 6.840751 8.508289 39 H 2.672858 14.056274 13.178028 9.011557 9.923242 40 H 2.673562 13.262169 11.200357 8.629496 8.180819 41 H 4.594748 10.787902 8.888991 6.301334 6.373102 42 H 11.045026 5.197813 2.576430 4.786306 6.235073 43 H 11.252528 4.795470 3.548610 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629255 2.244675 0.000000 39 H 8.327358 4.695985 2.451711 0.000000 40 H 6.507724 6.336551 4.950243 4.296534 0.000000 41 H 4.091380 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879440 10.712792 8.882886 43 H 3.189328 6.905933 8.536036 10.559299 9.376635 41 42 43 41 H 0.000000 42 H 6.533343 0.000000 43 H 6.995622 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964640821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000028 -0.000022 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1921 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3313 1215. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001074 0.000000134 -0.000000461 2 9 0.000000574 0.000001954 -0.000000417 3 9 0.000001211 -0.000000296 0.000000634 4 8 -0.000000565 -0.000000127 -0.000000187 5 1 -0.000000542 -0.000000052 -0.000000151 6 7 0.000000719 -0.000000477 0.000000377 7 7 -0.000000064 -0.000000325 0.000000053 8 7 0.000000320 -0.000000634 0.000000358 9 7 -0.000000226 -0.000000176 -0.000000017 10 7 -0.000000397 -0.000000272 -0.000000158 11 6 0.000000186 -0.000000216 0.000000130 12 6 0.000000810 -0.000000703 0.000000563 13 6 0.000000210 -0.000000822 0.000000324 14 6 0.000000030 -0.000000354 0.000000048 15 6 0.000000504 0.000000348 0.000000093 16 6 0.000000249 0.000000887 -0.000000182 17 6 0.000000730 0.000001367 -0.000000155 18 6 0.000001330 0.000001228 0.000000064 19 6 0.000001684 0.000000648 0.000000370 20 6 0.000001248 0.000000313 0.000000263 21 6 0.000000087 -0.000000272 0.000000175 22 6 -0.000000373 -0.000000157 -0.000000064 23 6 -0.000001206 0.000000161 -0.000000517 24 6 -0.000000703 -0.000000000 -0.000000244 25 6 -0.000000638 -0.000000056 -0.000000257 26 6 -0.000001136 0.000000062 -0.000000428 27 6 -0.000001046 0.000000150 -0.000000343 28 6 -0.000000546 -0.000000169 -0.000000131 29 6 -0.000000119 -0.000000344 0.000000150 30 6 -0.000000124 -0.000000254 0.000000022 31 6 -0.000000471 -0.000000188 -0.000000090 32 1 -0.000000019 0.000000035 -0.000000010 33 1 0.000001207 -0.000000921 0.000000741 34 1 -0.000000182 0.000000912 -0.000000367 35 1 0.000001555 0.000001633 0.000000085 36 1 0.000000410 -0.000000601 0.000000346 37 1 -0.000001642 0.000000301 -0.000000694 38 1 -0.000001540 0.000000202 -0.000000645 39 1 -0.000001420 0.000000142 -0.000000585 40 1 0.000000349 -0.000000449 0.000000257 41 1 0.000000234 -0.000000366 0.000000192 42 1 0.000000588 -0.000001034 0.000000544 43 1 -0.000000201 -0.000001211 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000029 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.18D-11 DEPred=-2.56D-11 R=-4.62D-01 Trust test=-4.62D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00291 0.00409 0.00474 0.00938 Eigenvalues --- 0.01148 0.01540 0.01551 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02028 0.02074 0.02121 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02624 0.02877 Eigenvalues --- 0.03625 0.03783 0.04488 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06630 0.06657 0.07507 Eigenvalues --- 0.08344 0.08518 0.09253 0.10700 0.12795 Eigenvalues --- 0.13253 0.14382 0.15804 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16099 Eigenvalues --- 0.16930 0.17686 0.19827 0.20603 0.21176 Eigenvalues --- 0.22064 0.22533 0.22889 0.23042 0.24007 Eigenvalues --- 0.24156 0.24337 0.24502 0.24898 0.25028 Eigenvalues --- 0.25691 0.25927 0.26439 0.27298 0.28851 Eigenvalues --- 0.29936 0.30030 0.31224 0.32009 0.32582 Eigenvalues --- 0.33331 0.34321 0.34544 0.34965 0.35021 Eigenvalues --- 0.35246 0.35378 0.35399 0.35472 0.35493 Eigenvalues --- 0.35495 0.35687 0.35799 0.35890 0.36027 Eigenvalues --- 0.36197 0.36422 0.36871 0.41121 0.42717 Eigenvalues --- 0.42869 0.44285 0.45461 0.46215 0.46721 Eigenvalues --- 0.46904 0.47698 0.48433 0.49642 0.50397 Eigenvalues --- 0.51806 0.52172 0.52529 0.53002 0.53355 Eigenvalues --- 0.55288 0.56422 0.57025 0.59530 0.60765 Eigenvalues --- 0.65015 0.67764 1.39413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.70146334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63867 0.36133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 -0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 0.00000 2.77618 R23 2.79820 0.00000 -0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 -0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.680560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709339 5.285937 7.306054 2 9 0 -1.132023 7.888732 3.767507 3 9 0 3.824102 9.716032 3.925530 4 8 0 3.137211 5.681921 4.877146 5 1 0 3.382484 5.430045 3.960833 6 7 0 5.340649 7.387227 0.975000 7 7 0 4.515222 5.989808 2.530336 8 7 0 5.004577 7.109617 3.115730 9 7 0 2.011228 7.549461 8.469799 10 7 0 -0.426726 9.364334 15.448271 11 6 0 4.736995 6.207078 1.248180 12 6 0 5.486756 7.928408 2.170742 13 6 0 4.929780 7.268116 4.558644 14 6 0 3.523756 6.994321 5.055543 15 6 0 2.376762 8.047387 4.913037 16 6 0 1.038654 7.524809 4.553907 17 6 0 0.082875 8.355039 4.103144 18 6 0 0.275911 9.786735 4.206020 19 6 0 1.551898 10.216162 4.186370 20 6 0 2.586343 9.399771 4.374134 21 6 0 3.027478 7.622833 6.287173 22 6 0 2.277760 6.933952 7.357449 23 6 0 1.070696 5.488965 8.885070 24 6 0 1.324047 6.746134 9.352991 25 6 0 0.940341 7.292942 10.667593 26 6 0 0.255278 6.518288 11.610223 27 6 0 -0.098500 7.045821 12.839109 28 6 0 0.231089 8.369215 13.147880 29 6 0 0.915522 9.152965 12.215277 30 6 0 1.264286 8.615010 10.988368 31 6 0 -0.132999 8.920115 14.420715 32 1 0 4.453409 5.489537 0.491677 33 1 0 5.923034 8.890440 2.394963 34 1 0 0.834131 6.469422 4.670651 35 1 0 -0.580785 10.405278 4.467095 36 1 0 3.631549 8.428672 6.690245 37 1 0 0.555347 4.676029 9.373832 38 1 0 -0.007099 5.490413 11.388528 39 1 0 -0.629006 6.437825 13.562586 40 1 0 1.170732 10.178728 12.454981 41 1 0 1.794284 9.215657 10.260192 42 1 0 5.267050 8.269185 4.807786 43 1 0 5.591563 6.537630 5.030690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231557 0.000000 3 F 5.960360 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144248 4.308823 0.981443 0.000000 6 N 7.595003 7.067183 4.053255 4.794784 4.071875 7 N 5.583537 6.085053 4.038435 2.738836 1.908599 8 N 5.634111 6.220103 2.973667 2.937338 2.483213 9 N 2.563002 5.666276 5.350786 4.202701 5.167498 10 N 9.353705 11.794706 12.286854 11.747787 12.725956 11 C 6.834693 6.604569 4.507143 4.000561 3.130010 12 C 6.900939 6.808779 3.006543 4.229857 3.724809 13 C 4.674241 6.144633 2.759647 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961190 16 C 3.610633 2.337243 3.599310 2.811522 3.198955 17 C 4.724765 1.343901 3.985050 4.132022 4.411719 18 C 5.649965 2.403536 3.559962 5.048459 5.356459 19 C 5.836466 3.577122 2.341170 4.852806 5.129213 20 C 5.127272 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042411 4.680727 2.908288 3.875455 23 C 1.715336 6.066325 7.074346 4.513443 5.440216 24 C 2.543732 6.207692 6.672922 4.945028 5.919850 25 C 3.989908 7.229166 7.722878 6.399288 7.376657 26 C 4.707320 8.081517 9.056300 7.371525 8.335278 27 C 6.081132 9.169112 10.097956 8.701890 9.672216 28 C 6.768956 9.491066 9.988763 9.169086 10.147505 29 C 6.299566 8.783823 8.803226 8.416188 9.385195 30 C 4.983998 7.642683 7.592666 7.032630 8.001063 31 C 8.198772 10.749541 11.244600 10.595276 11.573605 32 H 7.348953 6.905379 5.481846 4.582765 3.631180 33 H 7.407191 7.256798 2.725758 4.921040 4.569538 34 H 3.018604 2.587638 4.476115 2.442738 2.842226 35 H 6.285857 2.669511 4.491255 6.025092 6.380967 36 H 3.735090 5.614762 3.055817 3.328113 4.062448 37 H 2.445280 6.678290 8.109893 5.281858 6.153195 38 H 4.433347 8.068292 9.393098 7.233357 8.164776 39 H 6.777824 9.914722 11.110789 9.496980 10.454727 40 H 7.123268 9.274641 8.944606 9.028394 9.979599 41 H 4.916996 7.244236 6.670718 6.577836 7.518987 42 H 5.272420 6.494232 2.225722 3.351859 3.511358 43 H 4.670726 6.973357 3.800991 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149768 0.000000 10 N 15.705004 14.236689 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605613 13 C 3.609086 2.433097 1.453518 4.888173 12.315449 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972783 3.805772 3.318905 3.610000 10.981123 16 C 5.597737 4.305530 4.239019 4.034937 11.145329 17 C 6.194040 5.264384 5.171964 4.840989 11.401328 18 C 6.469057 5.932649 5.542199 5.118254 11.272104 19 C 5.715803 5.420867 4.766328 5.066562 11.466080 20 C 4.815667 4.329898 3.560371 4.530880 11.476775 21 C 5.798746 4.358208 3.772315 2.408735 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820492 10.043444 9.749970 3.742852 4.826564 27 C 13.055956 11.343385 10.981327 4.878061 3.505847 28 C 13.238237 11.693913 11.181091 5.072015 2.591290 29 C 12.208334 10.805623 10.183192 4.219053 3.506930 30 C 10.880796 9.433905 8.845021 2.834873 4.828224 31 C 14.597870 13.098617 12.548915 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348747 14.523529 34 H 5.899907 4.285021 4.496692 4.121355 11.230645 35 H 7.507778 7.015461 6.624487 5.558405 11.031479 36 H 6.055547 4.902425 4.049971 2.562277 9.697840 37 H 10.039427 8.014989 8.054926 3.345665 7.735857 38 H 11.859084 9.958330 9.807033 4.102719 5.627154 39 H 13.963719 12.180900 11.888033 5.843205 3.487288 40 H 12.528793 11.279682 10.551749 4.847799 3.489255 41 H 10.106169 8.806831 8.110778 2.455358 5.645454 42 H 3.933640 3.308714 2.067981 4.952647 12.117688 43 H 4.151312 2.776758 2.082977 5.066564 12.358643 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731660 4.148059 2.692723 1.563601 0.000000 16 C 5.132443 5.062408 3.899586 2.590132 1.480741 17 C 5.867316 5.754835 4.988123 3.820770 2.452039 18 C 6.439257 5.894798 5.303421 4.366664 2.817584 19 C 5.903436 4.977919 4.498850 3.876073 2.431467 20 C 4.958849 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790499 4.901875 24 C 8.810604 8.385143 6.021589 4.834085 4.744962 25 C 10.213668 9.657648 7.296265 6.185330 5.978913 26 C 11.294006 10.883961 8.493408 7.339850 7.189655 27 C 12.587102 12.074274 9.690156 8.585295 8.363772 28 C 12.906622 12.178420 9.852162 8.844089 8.515875 29 C 11.981616 11.103531 8.848218 7.919875 7.528628 30 C 10.617396 9.800571 7.522720 6.552118 6.202374 31 C 14.303604 13.513954 11.208090 10.236551 9.872006 32 H 1.080547 3.136106 4.464358 4.894641 5.513935 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197545 5.479516 4.174302 2.767262 2.220008 35 H 7.501005 6.944290 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265879 9.315646 7.002900 5.730057 5.880672 38 H 11.218141 11.004265 8.612800 7.405091 7.358865 39 H 13.434723 13.015317 10.614163 9.482874 9.297313 40 H 12.413083 11.377942 9.217062 8.392190 7.929568 41 H 9.946229 8.985019 6.792047 5.917245 5.504199 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121593 4.174627 4.698646 4.621204 3.882738 23 C 4.785881 5.661889 6.402813 6.682494 6.159556 24 C 4.870214 5.629385 6.069197 6.227920 5.781367 25 C 6.118870 6.704870 6.957901 7.136208 6.837812 26 C 7.170659 7.730434 8.093540 8.394587 8.130055 27 C 8.376581 8.835385 9.065485 9.361879 9.187234 28 C 8.673036 9.045961 9.053631 9.244697 9.142641 29 C 7.833431 8.193698 8.059712 8.123960 8.020978 30 C 6.530063 6.990681 6.953421 6.993825 6.790565 31 C 10.033621 10.335288 10.259543 10.452772 10.419150 32 H 5.683714 6.352588 7.050798 6.664121 5.818019 33 H 5.512092 6.108355 5.997772 4.906476 3.912806 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713416 2.720268 37 H 5.619680 6.445037 7.273491 7.654799 7.171866 38 H 7.207247 7.828857 8.374180 8.754100 8.438646 39 H 9.225991 9.677991 9.978947 10.341450 10.175423 40 H 8.335928 8.617566 8.306607 8.277477 8.240802 41 H 5.999303 6.448165 6.267741 6.160445 5.941964 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345653 9.049409 9.481289 10.915273 33 H 5.014018 6.460815 8.788442 8.611788 9.788546 34 H 2.958762 3.085245 4.333427 4.716025 6.054154 35 H 4.906551 5.345608 6.812931 6.394505 7.102579 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349203 43 H 3.054660 4.068436 6.032759 6.077619 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649177 12.782025 11.406999 33 H 11.075721 12.195970 12.177650 11.026453 9.778876 34 H 6.963844 8.241708 8.708404 8.008085 6.685965 35 H 8.175082 9.033779 8.953252 7.990091 7.009732 36 H 6.265378 7.323529 7.298474 6.198983 4.910450 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628826 9.735907 9.743104 8.636422 7.371655 43 H 8.471516 9.675044 9.898392 8.962345 7.650801 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099752 5.614550 6.077583 0.000000 35 H 10.073767 8.081557 6.992004 4.187408 0.000000 36 H 8.612404 6.909140 4.890151 3.967741 5.156852 37 H 6.630016 9.733929 9.761042 5.041219 7.628313 38 H 4.579614 11.774443 11.296498 6.840760 8.508305 39 H 2.672859 14.056275 13.178025 9.011563 9.923253 40 H 2.673562 13.262169 11.200358 8.629487 8.180798 41 H 4.594748 10.787902 8.888992 6.301323 6.373078 42 H 11.045027 5.197813 2.576430 4.786305 6.235072 43 H 11.252529 4.795470 3.548611 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629253 2.244675 0.000000 39 H 8.327357 4.695985 2.451711 0.000000 40 H 6.507726 6.336551 4.950243 4.296534 0.000000 41 H 4.091383 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879436 10.712789 8.882891 43 H 3.189328 6.905933 8.536029 10.559294 9.376643 41 42 43 41 H 0.000000 42 H 6.533348 0.000000 43 H 6.995631 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964893004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000010 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3217 1088. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001055 0.000000171 -0.000000426 2 9 0.000000525 0.000001949 -0.000000430 3 9 0.000001263 -0.000000273 0.000000616 4 8 -0.000000543 -0.000000078 -0.000000191 5 1 -0.000000546 -0.000000065 -0.000000160 6 7 0.000000788 -0.000000393 0.000000273 7 7 -0.000000031 -0.000000170 0.000000115 8 7 0.000000307 -0.000000692 0.000000216 9 7 -0.000000230 -0.000000176 -0.000000058 10 7 -0.000000408 -0.000000244 -0.000000097 11 6 0.000000115 -0.000000360 0.000000209 12 6 0.000000785 -0.000000715 0.000000783 13 6 0.000000196 -0.000000835 0.000000264 14 6 0.000000012 -0.000000282 0.000000106 15 6 0.000000441 0.000000270 0.000000055 16 6 0.000000341 0.000000889 -0.000000151 17 6 0.000000802 0.000001349 -0.000000142 18 6 0.000001265 0.000001223 0.000000087 19 6 0.000001615 0.000000783 0.000000324 20 6 0.000001273 0.000000133 0.000000355 21 6 0.000000092 -0.000000293 0.000000140 22 6 -0.000000340 -0.000000128 -0.000000124 23 6 -0.000001213 0.000000143 -0.000000487 24 6 -0.000000732 -0.000000035 -0.000000225 25 6 -0.000000661 -0.000000064 -0.000000217 26 6 -0.000001152 0.000000083 -0.000000451 27 6 -0.000001101 0.000000002 -0.000000432 28 6 -0.000000517 -0.000000174 -0.000000191 29 6 -0.000000012 -0.000000294 0.000000051 30 6 -0.000000101 -0.000000266 0.000000039 31 6 -0.000000505 -0.000000155 0.000000001 32 1 -0.000000023 0.000000019 -0.000000050 33 1 0.000001216 -0.000000927 0.000000717 34 1 -0.000000179 0.000000978 -0.000000370 35 1 0.000001576 0.000001623 0.000000065 36 1 0.000000394 -0.000000628 0.000000333 37 1 -0.000001632 0.000000308 -0.000000694 38 1 -0.000001579 0.000000244 -0.000000651 39 1 -0.000001469 0.000000162 -0.000000580 40 1 0.000000385 -0.000000454 0.000000293 41 1 0.000000265 -0.000000383 0.000000225 42 1 0.000000588 -0.000001056 0.000000548 43 1 -0.000000216 -0.000001189 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000035 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities 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= 8.64D-12 DEPred=-5.68D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00161 0.00291 0.00409 0.00474 0.00938 Eigenvalues --- 0.01148 0.01540 0.01551 0.01602 0.01828 Eigenvalues --- 0.01891 0.01976 0.02028 0.02074 0.02121 Eigenvalues --- 0.02148 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02624 0.02877 Eigenvalues --- 0.03625 0.03783 0.04488 0.05256 0.05709 Eigenvalues --- 0.05863 0.05977 0.06630 0.06657 0.07507 Eigenvalues --- 0.08344 0.08518 0.09253 0.10700 0.12795 Eigenvalues --- 0.13253 0.14382 0.15804 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16047 0.16099 Eigenvalues --- 0.16930 0.17686 0.19827 0.20603 0.21176 Eigenvalues --- 0.22064 0.22533 0.22889 0.23042 0.24007 Eigenvalues --- 0.24156 0.24337 0.24502 0.24898 0.25028 Eigenvalues --- 0.25691 0.25927 0.26439 0.27298 0.28851 Eigenvalues --- 0.29936 0.30030 0.31224 0.32009 0.32582 Eigenvalues --- 0.33331 0.34321 0.34544 0.34965 0.35021 Eigenvalues --- 0.35246 0.35378 0.35399 0.35472 0.35493 Eigenvalues --- 0.35495 0.35687 0.35799 0.35890 0.36027 Eigenvalues --- 0.36197 0.36422 0.36871 0.41121 0.42717 Eigenvalues --- 0.42869 0.44285 0.45461 0.46215 0.46721 Eigenvalues --- 0.46904 0.47698 0.48433 0.49642 0.50397 Eigenvalues --- 0.51806 0.52172 0.52529 0.53002 0.53355 Eigenvalues --- 0.55288 0.56422 0.57025 0.59530 0.60765 Eigenvalues --- 0.65015 0.67764 1.39413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.45336473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61189975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 -0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 A30 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07285 0.00000 0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 -0.00000 0.00000 -0.00000 -0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 0.00000 0.00000 0.00000 0.00000 2.17506 A40 2.13981 -0.00000 0.00000 0.00000 0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 0.00000 0.00000 0.00000 2.11815 A43 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10004 A44 2.18873 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2.10110 A63 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 0.00000 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D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 -0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 -0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10410 -0.00000 0.00000 -0.00000 -0.00000 -0.10410 D76 3.01145 -0.00000 0.00000 -0.00000 -0.00000 3.01145 D77 1.23210 -0.00000 0.00000 -0.00000 -0.00000 1.23210 D78 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3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 0.00001 0.00001 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00090 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.878897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709353 5.285938 7.306060 2 9 0 -1.132029 7.888688 3.767502 3 9 0 3.824078 9.716034 3.925517 4 8 0 3.137225 5.681924 4.877153 5 1 0 3.382497 5.430049 3.960839 6 7 0 5.340656 7.387233 0.975001 7 7 0 4.515225 5.989820 2.530340 8 7 0 5.004578 7.109631 3.115732 9 7 0 2.011226 7.549467 8.469798 10 7 0 -0.426711 9.364330 15.448280 11 6 0 4.737001 6.207085 1.248184 12 6 0 5.486760 7.928419 2.170742 13 6 0 4.929779 7.268134 4.558645 14 6 0 3.523758 6.994328 5.055544 15 6 0 2.376754 8.047382 4.913033 16 6 0 1.038651 7.524790 4.553906 17 6 0 0.082864 8.355009 4.103138 18 6 0 0.275887 9.786707 4.206006 19 6 0 1.551870 10.216145 4.186354 20 6 0 2.586322 9.399765 4.374123 21 6 0 3.027473 7.622841 6.287171 22 6 0 2.277762 6.933957 7.357450 23 6 0 1.070708 5.488966 8.885076 24 6 0 1.324049 6.746138 9.352992 25 6 0 0.940343 7.292946 10.667594 26 6 0 0.255214 6.518314 11.610196 27 6 0 -0.098560 7.045844 12.839083 28 6 0 0.231097 8.369215 13.147885 29 6 0 0.915592 9.152944 12.215310 30 6 0 1.264352 8.614990 10.988398 31 6 0 -0.132987 8.920113 14.420722 32 1 0 4.453418 5.489542 0.491682 33 1 0 5.923038 8.890451 2.394961 34 1 0 0.834138 6.469402 4.670655 35 1 0 -0.580815 10.405244 4.467076 36 1 0 3.631537 8.428687 6.690240 37 1 0 0.555370 4.676025 9.373842 38 1 0 -0.007220 5.490459 11.388475 39 1 0 -0.629116 6.437866 13.562538 40 1 0 1.170853 10.178689 12.455036 41 1 0 1.794397 9.215622 10.260244 42 1 0 5.267040 8.269207 4.807784 43 1 0 5.591568 6.537656 5.030693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231553 0.000000 3 F 5.960359 5.284615 0.000000 4 O 2.845209 4.932308 4.201359 0.000000 5 H 3.743084 5.144242 4.308818 0.981443 0.000000 6 N 7.595005 7.067190 4.053254 4.794786 4.071877 7 N 5.583535 6.085043 4.038425 2.738834 1.908597 8 N 5.634111 6.220103 2.973663 2.937339 2.483213 9 N 2.563002 5.666278 5.350789 4.202701 5.167498 10 N 9.353705 11.794726 12.286861 11.747786 12.725955 11 C 6.834693 6.604564 4.507135 4.000562 3.130010 12 C 6.900942 6.808788 3.006546 4.229860 3.724812 13 C 4.674242 6.144633 2.759645 2.414697 2.475886 14 C 3.357898 4.912767 2.962235 1.379723 1.914499 15 C 3.714509 3.694453 2.419573 2.484954 2.961186 16 C 3.610630 2.337243 3.599309 2.811521 3.198950 17 C 4.724761 1.343901 3.985050 4.132021 4.411713 18 C 5.649962 2.403536 3.559962 5.048458 5.356454 19 C 5.836464 3.577123 2.341170 4.852805 5.129207 20 C 5.127270 4.059246 1.353998 3.791949 4.069809 21 C 2.869963 4.870407 3.254758 2.401532 3.216551 22 C 1.744046 5.042411 4.680727 2.908288 3.875455 23 C 1.715336 6.066323 7.074346 4.513443 5.440216 24 C 2.543732 6.207692 6.672924 4.945027 5.919849 25 C 3.989908 7.229170 7.722881 6.399288 7.376657 26 C 4.707320 8.081473 9.056295 7.371526 8.335279 27 C 6.081132 9.169080 10.097953 8.701892 9.672217 28 C 6.768955 9.491080 9.988769 9.169085 10.147504 29 C 6.299565 8.783880 8.803239 8.416186 9.385193 30 C 4.983998 7.642741 7.592680 7.032628 8.001061 31 C 8.198772 10.749559 11.244607 10.595276 11.573605 32 H 7.348952 6.905369 5.481837 4.582764 3.631179 33 H 7.407196 7.256816 2.725771 4.921044 4.569541 34 H 3.018600 2.587638 4.476114 2.442738 2.842222 35 H 6.285856 2.669511 4.491255 6.025091 6.380962 36 H 3.735090 5.614762 3.055818 3.328113 4.062448 37 H 2.445280 6.678290 8.109894 5.281858 6.153194 38 H 4.433347 8.068204 9.393086 7.233361 8.164778 39 H 6.777823 9.914662 11.110782 9.496983 10.454729 40 H 7.123268 9.274730 8.944627 9.028390 9.979596 41 H 4.916996 7.244337 6.670741 6.577832 7.518984 42 H 5.272420 6.494233 2.225723 3.351859 3.511359 43 H 4.670726 6.973356 3.800990 2.603777 2.692838 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202647 6.631717 6.149768 0.000000 10 N 15.705007 14.236686 13.662881 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204239 14.605615 13 C 3.609086 2.433097 1.453518 4.888172 12.315445 14 C 4.484008 2.892870 2.443153 3.775323 11.368028 15 C 4.972786 3.805764 3.318904 3.610002 10.981129 16 C 5.597743 4.305521 4.239018 4.034938 11.145339 17 C 6.194046 5.264373 5.171963 4.840992 11.401344 18 C 6.469061 5.932638 5.542197 5.118258 11.272124 19 C 5.715805 5.420856 4.766325 5.066565 11.466096 20 C 4.815669 4.329888 3.560368 4.530883 11.476784 21 C 5.798748 4.358204 3.772315 2.408735 9.944349 22 C 7.093831 5.403575 5.045648 1.298928 8.870311 23 C 9.187228 7.245565 7.168488 2.302758 7.767649 24 C 9.313156 7.569954 7.251334 1.377527 6.860949 25 C 10.645093 8.982918 8.578009 2.458231 5.386504 26 C 11.820495 10.043444 9.749976 3.742853 4.826564 27 C 13.055959 11.343385 10.981332 4.878061 3.505848 28 C 13.238239 11.693910 11.181090 5.072015 2.591290 29 C 12.208336 10.805616 10.183185 4.219053 3.506930 30 C 10.880798 9.433899 8.845014 2.834873 4.828224 31 C 14.597873 13.098613 12.548913 6.472234 1.157359 32 H 2.149889 2.100054 3.132747 8.594064 16.202761 33 H 2.148282 3.227062 2.129413 7.348753 14.523534 34 H 5.899913 4.285014 4.496693 4.121355 11.230653 35 H 7.507782 7.015449 6.624485 5.558410 11.031504 36 H 6.055549 4.902422 4.049970 2.562277 9.697838 37 H 10.039429 8.014987 8.054926 3.345665 7.735857 38 H 11.859088 9.958334 9.807044 4.102720 5.627155 39 H 13.963723 12.180902 11.888041 5.843206 3.487289 40 H 12.528794 11.279674 10.551738 4.847799 3.489255 41 H 10.106171 8.806822 8.110765 2.455357 5.645454 42 H 3.933639 3.308713 2.067981 4.952647 12.117684 43 H 4.151310 2.776762 2.082977 5.066563 12.358636 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612200 1.516171 0.000000 15 C 4.731657 4.148066 2.692723 1.563601 0.000000 16 C 5.132440 5.062416 3.899586 2.590132 1.480741 17 C 5.867310 5.754843 4.988123 3.820769 2.452039 18 C 6.439250 5.894806 5.303421 4.366664 2.817584 19 C 5.903429 4.977926 4.498849 3.876072 2.431467 20 C 4.958843 3.928395 3.173278 2.670065 1.470810 21 C 5.506201 4.804837 2.594685 1.469092 1.578584 22 C 6.625658 6.179690 3.870166 2.618190 2.687878 23 C 8.501736 8.398495 6.064312 4.790499 4.901875 24 C 8.810604 8.385146 6.021590 4.834085 4.744962 25 C 10.213667 9.657651 7.296265 6.185330 5.978915 26 C 11.294006 10.883968 8.493419 7.339852 7.189643 27 C 12.587101 12.074280 9.690164 8.585296 8.363763 28 C 12.906621 12.178422 9.852160 8.844089 8.515880 29 C 11.981615 11.103530 8.848205 7.919873 7.528646 30 C 10.617395 9.800570 7.522707 6.552116 6.202393 31 C 14.303603 13.513957 11.208087 10.236551 9.872011 32 H 1.080547 3.136106 4.464358 4.894639 5.513930 33 H 3.149958 1.079869 2.880973 4.053460 4.430303 34 H 5.197544 5.479524 4.174302 2.767262 2.220008 35 H 7.500998 6.944298 6.341647 5.369185 3.808622 36 H 5.981099 4.911006 2.752456 2.177437 2.208696 37 H 9.265878 9.315649 7.002900 5.730056 5.880672 38 H 11.218141 11.004275 8.612820 7.405095 7.358841 39 H 13.434723 13.015325 10.614177 9.482876 9.297297 40 H 12.413082 11.377938 9.217042 8.392186 7.929595 41 H 9.946228 8.985014 6.792022 5.917240 5.504234 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891907 3.181906 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649118 2.647986 22 C 3.121592 4.174627 4.698647 4.621204 3.882739 23 C 4.785879 5.661888 6.402813 6.682494 6.159556 24 C 4.870214 5.629386 6.069199 6.227922 5.781368 25 C 6.118872 6.704874 6.957907 7.136213 6.837815 26 C 7.170634 7.730399 8.093506 8.394564 8.130042 27 C 8.376563 8.835359 9.065460 9.361862 9.187224 28 C 8.673043 9.045973 9.053645 9.244708 9.142649 29 C 7.833463 8.193746 8.059766 8.124000 8.021002 30 C 6.530098 6.990731 6.953476 6.993867 6.790590 31 C 10.033630 10.335303 10.259561 10.452786 10.419158 32 H 5.683707 6.352578 7.050787 6.664110 5.818010 33 H 5.512106 6.108371 5.997790 4.906493 3.912820 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390447 3.713417 2.720269 37 H 5.619680 6.445037 7.273493 7.654801 7.171867 38 H 7.207197 7.828787 8.374112 8.754052 8.438618 39 H 9.225958 9.677944 9.978900 10.341418 10.175404 40 H 8.335978 8.617641 8.306691 8.277541 8.240840 41 H 5.999363 6.448253 6.267839 6.160520 5.942009 42 H 4.300917 5.232549 5.251338 4.240193 2.941509 43 H 4.683034 5.874432 6.284338 5.528413 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889918 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025040 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338137 7.345651 9.049408 9.481287 10.915271 33 H 5.014024 6.460821 8.788447 8.611794 9.788552 34 H 2.958761 3.085244 4.333424 4.716024 6.054154 35 H 4.906552 5.345610 6.812931 6.394509 7.102587 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307116 4.853245 2.725608 2.737187 2.160209 39 H 8.228351 6.870164 5.066405 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629099 3.402293 41 H 4.454518 3.723687 4.037670 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349202 43 H 3.054660 4.068435 6.032760 6.077619 7.347041 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929151 13.251449 13.649175 12.782025 11.406999 33 H 11.075731 12.195980 12.177655 11.026454 9.778876 34 H 6.963819 8.241689 8.708408 8.008112 6.685994 35 H 8.175043 9.033750 8.953271 7.990157 7.009800 36 H 6.265385 7.323534 7.298473 6.198976 4.910442 37 H 2.912971 4.248713 5.290388 5.314744 4.315657 38 H 1.083752 2.128810 3.382241 3.866398 3.397007 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628838 9.735916 9.743101 8.636407 7.371640 43 H 8.471535 9.675059 9.898387 8.962321 7.650776 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464593 4.165145 0.000000 34 H 10.099759 5.614546 6.077596 0.000000 35 H 10.073789 8.081546 6.992022 4.187408 0.000000 36 H 8.612403 6.909138 4.890157 3.967740 5.156854 37 H 6.630016 9.733928 9.761046 5.041218 7.628316 38 H 4.579614 11.774438 11.296513 6.840710 8.508224 39 H 2.672859 14.056270 13.178038 9.011531 9.923197 40 H 2.673562 13.262171 11.200355 8.629530 8.180903 41 H 4.594748 10.787904 8.888987 6.301375 6.373196 42 H 11.045024 5.197813 2.576430 4.786306 6.235074 43 H 11.252523 4.795472 3.548606 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629264 2.244673 0.000000 39 H 8.327365 4.695984 2.451710 0.000000 40 H 6.507715 6.336551 4.950243 4.296534 0.000000 41 H 4.091366 4.788406 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879457 10.712805 8.882868 43 H 3.189329 6.905932 8.536067 10.559320 9.376605 41 42 43 41 H 0.000000 42 H 6.533320 0.000000 43 H 6.995585 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194841 0.0637208 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964140398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000050 -0.000039 0.000026 Rot= 1.000000 0.000001 -0.000000 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3136 480. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001139 0.000000060 -0.000000452 2 9 0.000000581 0.000001939 -0.000000402 3 9 0.000001349 -0.000000218 0.000000596 4 8 -0.000000520 -0.000000106 -0.000000155 5 1 -0.000000539 -0.000000119 -0.000000159 6 7 0.000000757 -0.000000419 0.000000306 7 7 -0.000000041 -0.000000355 0.000000012 8 7 0.000000335 -0.000000665 0.000000352 9 7 -0.000000217 -0.000000218 0.000000042 10 7 -0.000000271 -0.000000515 -0.000000642 11 6 0.000000156 -0.000000214 0.000000253 12 6 0.000000784 -0.000000760 0.000000535 13 6 0.000000105 -0.000000852 0.000000375 14 6 -0.000000059 -0.000000349 0.000000005 15 6 0.000000584 0.000000307 0.000000146 16 6 0.000000200 0.000000915 -0.000000164 17 6 0.000000732 0.000001408 -0.000000201 18 6 0.000001466 0.000001286 0.000000084 19 6 0.000001445 0.000000707 0.000000323 20 6 0.000001114 0.000000265 0.000000317 21 6 0.000000133 -0.000000316 0.000000141 22 6 -0.000000356 -0.000000148 -0.000000041 23 6 -0.000001127 0.000000248 -0.000000579 24 6 -0.000000735 0.000000027 -0.000000252 25 6 -0.000000650 -0.000000005 -0.000000219 26 6 -0.000001051 0.000000121 -0.000000521 27 6 -0.000001044 0.000000170 -0.000000328 28 6 -0.000000578 -0.000000235 -0.000000108 29 6 -0.000000107 -0.000000283 0.000000154 30 6 -0.000000182 -0.000000427 -0.000000031 31 6 -0.000000589 0.000000105 0.000000420 32 1 -0.000000008 0.000000047 -0.000000030 33 1 0.000001203 -0.000000885 0.000000749 34 1 -0.000000192 0.000000891 -0.000000388 35 1 0.000001612 0.000001608 0.000000086 36 1 0.000000398 -0.000000561 0.000000362 37 1 -0.000001647 0.000000289 -0.000000696 38 1 -0.000001532 0.000000188 -0.000000643 39 1 -0.000001423 0.000000157 -0.000000568 40 1 0.000000339 -0.000000467 0.000000277 41 1 0.000000250 -0.000000359 0.000000173 42 1 0.000000591 -0.000001002 0.000000543 43 1 -0.000000126 -0.000001259 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000645 RMS 0.000000060 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 173 DE= -8.64D-12 DEPred=-1.88D-11 R= 4.60D-01 Trust test= 4.60D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.51986179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45390 0.54610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 -0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 -0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 0.00000 2.56065 R10 2.49295 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 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0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.885158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709343 5.285939 7.306056 2 9 0 -1.132025 7.888711 3.767502 3 9 0 3.824091 9.716034 3.925526 4 8 0 3.137217 5.681923 4.877149 5 1 0 3.382491 5.430046 3.960836 6 7 0 5.340651 7.387230 0.975001 7 7 0 4.515226 5.989813 2.530339 8 7 0 5.004578 7.109624 3.115732 9 7 0 2.011227 7.549464 8.469799 10 7 0 -0.426716 9.364331 15.448277 11 6 0 4.737000 6.207080 1.248183 12 6 0 5.486757 7.928414 2.170743 13 6 0 4.929779 7.268125 4.558645 14 6 0 3.523756 6.994325 5.055544 15 6 0 2.376758 8.047385 4.913034 16 6 0 1.038653 7.524800 4.553905 17 6 0 0.082870 8.355025 4.103139 18 6 0 0.275900 9.786721 4.206011 19 6 0 1.551885 10.216154 4.186361 20 6 0 2.586333 9.399769 4.374129 21 6 0 3.027474 7.622837 6.287172 22 6 0 2.277760 6.933955 7.357449 23 6 0 1.070700 5.488966 8.885072 24 6 0 1.324047 6.746136 9.352991 25 6 0 0.940342 7.292944 10.667593 26 6 0 0.255248 6.518301 11.610211 27 6 0 -0.098528 7.045832 12.839097 28 6 0 0.231094 8.369214 13.147883 29 6 0 0.915556 9.152955 12.215293 30 6 0 1.264317 8.615000 10.988383 31 6 0 -0.132991 8.920113 14.420719 32 1 0 4.453416 5.489538 0.491680 33 1 0 5.923033 8.890447 2.394962 34 1 0 0.834135 6.469412 4.670651 35 1 0 -0.580799 10.405261 4.467083 36 1 0 3.631542 8.428680 6.690242 37 1 0 0.555355 4.676028 9.373836 38 1 0 -0.007156 5.490435 11.388503 39 1 0 -0.629057 6.437844 13.562564 40 1 0 1.170791 10.178709 12.455008 41 1 0 1.794338 9.215640 10.260217 42 1 0 5.267045 8.269196 4.807786 43 1 0 5.591565 6.537643 5.030692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231554 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144246 4.308822 0.981443 0.000000 6 N 7.595003 7.067184 4.053255 4.794784 4.071876 7 N 5.583537 6.085049 4.038433 2.738836 1.908598 8 N 5.634112 6.220102 2.973666 2.937338 2.483213 9 N 2.563002 5.666279 5.350786 4.202701 5.167498 10 N 9.353705 11.794720 12.286856 11.747787 12.725956 11 C 6.834693 6.604567 4.507142 4.000561 3.130010 12 C 6.900940 6.808780 3.006544 4.229858 3.724810 13 C 4.674242 6.144633 2.759646 2.414697 2.475885 14 C 3.357899 4.912767 2.962236 1.379723 1.914499 15 C 3.714509 3.694453 2.419573 2.484954 2.961189 16 C 3.610631 2.337243 3.599310 2.811522 3.198953 17 C 4.724762 1.343901 3.985050 4.132022 4.411717 18 C 5.649963 2.403536 3.559962 5.048459 5.356458 19 C 5.836464 3.577123 2.341170 4.852806 5.129211 20 C 5.127271 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042412 4.680726 2.908288 3.875455 23 C 1.715336 6.066325 7.074345 4.513443 5.440216 24 C 2.543732 6.207694 6.672922 4.945027 5.919849 25 C 3.989908 7.229171 7.722878 6.399288 7.376657 26 C 4.707320 8.081499 9.056297 7.371525 8.335279 27 C 6.081132 9.169101 10.097953 8.701891 9.672216 28 C 6.768956 9.491076 9.988765 9.169085 10.147504 29 C 6.299565 8.783853 8.803230 8.416186 9.385194 30 C 4.983998 7.642714 7.592671 7.032629 8.001062 31 C 8.198772 10.749554 11.244602 10.595276 11.573605 32 H 7.348953 6.905374 5.481844 4.582765 3.631180 33 H 7.407192 7.256802 2.725762 4.921041 4.569539 34 H 3.018602 2.587638 4.476114 2.442738 2.842224 35 H 6.285856 2.669511 4.491255 6.025092 6.380966 36 H 3.735090 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678290 8.109893 5.281858 6.153194 38 H 4.433347 8.068254 9.393091 7.233359 8.164777 39 H 6.777824 9.914697 11.110785 9.496981 10.454728 40 H 7.123268 9.274687 8.944614 9.028392 9.979597 41 H 4.916996 7.244287 6.670727 6.577834 7.518986 42 H 5.272421 6.494232 2.225722 3.351859 3.511358 43 H 4.670727 6.973357 3.800991 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631719 6.149768 0.000000 10 N 15.705004 14.236688 13.662881 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436154 12 C 1.320615 2.198035 1.340119 7.204236 14.605613 13 C 3.609086 2.433097 1.453518 4.888172 12.315446 14 C 4.484006 2.892873 2.443153 3.775323 11.368028 15 C 4.972783 3.805770 3.318905 3.610002 10.981127 16 C 5.597738 4.305527 4.239018 4.034939 11.145336 17 C 6.194040 5.264381 5.171963 4.840992 11.401339 18 C 6.469057 5.932645 5.542198 5.118258 11.272117 19 C 5.715802 5.420864 4.766326 5.066564 11.466090 20 C 4.815667 4.329895 3.560370 4.530882 11.476780 21 C 5.798746 4.358207 3.772315 2.408735 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187226 7.245567 7.168488 2.302758 7.767649 24 C 9.313154 7.569955 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458231 5.386504 26 C 11.820493 10.043444 9.749973 3.742853 4.826564 27 C 13.055956 11.343385 10.981329 4.878061 3.505847 28 C 13.238237 11.693912 11.181090 5.072015 2.591290 29 C 12.208334 10.805620 10.183188 4.219053 3.506930 30 C 10.880796 9.433902 8.845018 2.834873 4.828224 31 C 14.597871 13.098615 12.548914 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202762 33 H 2.148282 3.227062 2.129413 7.348748 14.523529 34 H 5.899908 4.285018 4.496692 4.121357 11.230651 35 H 7.507778 7.015457 6.624486 5.558409 11.031495 36 H 6.055547 4.902424 4.049971 2.562277 9.697838 37 H 10.039427 8.014989 8.054926 3.345665 7.735857 38 H 11.859085 9.958332 9.807038 4.102719 5.627155 39 H 13.963720 12.180901 11.888037 5.843205 3.487289 40 H 12.528793 11.279678 10.551743 4.847799 3.489255 41 H 10.106169 8.806827 8.110771 2.455358 5.645454 42 H 3.933639 3.308713 2.067981 4.952646 12.117685 43 H 4.151312 2.776759 2.082977 5.066563 12.358638 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731659 4.148061 2.692723 1.563601 0.000000 16 C 5.132441 5.062410 3.899586 2.590132 1.480741 17 C 5.867313 5.754836 4.988123 3.820769 2.452039 18 C 6.439254 5.894799 5.303421 4.366664 2.817584 19 C 5.903433 4.977920 4.498849 3.876073 2.431467 20 C 4.958847 3.928390 3.173278 2.670066 1.470810 21 C 5.506202 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687879 23 C 8.501736 8.398493 6.064312 4.790499 4.901875 24 C 8.810604 8.385143 6.021589 4.834085 4.744962 25 C 10.213667 9.657649 7.296265 6.185330 5.978915 26 C 11.294006 10.883963 8.493413 7.339850 7.189650 27 C 12.587101 12.074276 9.690159 8.585296 8.363768 28 C 12.906622 12.178420 9.852160 8.844089 8.515878 29 C 11.981616 11.103529 8.848211 7.919874 7.528637 30 C 10.617396 9.800570 7.522713 6.552117 6.202384 31 C 14.303604 13.513954 11.208088 10.236551 9.872009 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053455 4.430294 34 H 5.197544 5.479518 4.174302 2.767262 2.220008 35 H 7.501002 6.944291 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315647 7.002901 5.730057 5.880672 38 H 11.218141 11.004269 8.612809 7.405093 7.358854 39 H 13.434723 13.015320 10.614169 9.482875 9.297306 40 H 12.413082 11.377939 9.217052 8.392188 7.929581 41 H 9.946228 8.985015 6.792035 5.917242 5.504216 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121593 4.174628 4.698647 4.621204 3.882738 23 C 4.785880 5.661889 6.402813 6.682494 6.159556 24 C 4.870215 5.629387 6.069199 6.227922 5.781367 25 C 6.118873 6.704874 6.957906 7.136212 6.837814 26 C 7.170649 7.730420 8.093526 8.394577 8.130049 27 C 8.376574 8.835376 9.065475 9.361872 9.187230 28 C 8.673041 9.045970 9.053640 9.244704 9.142645 29 C 7.833448 8.193724 8.059740 8.123980 8.020989 30 C 6.530081 6.990707 6.953449 6.993846 6.790577 31 C 10.033627 10.335298 10.259554 10.452780 10.419154 32 H 5.683711 6.352584 7.050793 6.664117 5.818016 33 H 5.512095 6.108359 5.997776 4.906480 3.912809 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619680 6.445037 7.273492 7.654800 7.171866 38 H 7.207224 7.828826 8.374150 8.754078 8.438633 39 H 9.225977 9.677972 9.978927 10.341436 10.175415 40 H 8.335953 8.617605 8.306650 8.277509 8.240820 41 H 5.999333 6.448209 6.267790 6.160482 5.941986 42 H 4.300916 5.232548 5.251338 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014019 6.460817 8.788443 8.611789 9.788547 34 H 2.958761 3.085245 4.333426 4.716026 6.054156 35 H 4.906552 5.345610 6.812931 6.394509 7.102586 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725608 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629099 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349202 43 H 3.054660 4.068435 6.032760 6.077619 7.347041 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649177 12.782026 11.406999 33 H 11.075724 12.195973 12.177650 11.026452 9.778874 34 H 6.963834 8.241701 8.708408 8.008099 6.685981 35 H 8.175066 9.033769 8.953265 7.990126 7.009767 36 H 6.265381 7.323531 7.298473 6.198979 4.910446 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628831 9.735910 9.743102 8.636414 7.371647 43 H 8.471524 9.675050 9.898388 8.962333 7.650788 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464589 4.165145 0.000000 34 H 10.099757 5.614548 6.077586 0.000000 35 H 10.073781 8.081553 6.992008 4.187408 0.000000 36 H 8.612403 6.909139 4.890153 3.967741 5.156853 37 H 6.630016 9.733929 9.761043 5.041219 7.628314 38 H 4.579614 11.774441 11.296504 6.840738 8.508269 39 H 2.672859 14.056273 13.178030 9.011550 9.923230 40 H 2.673562 13.262170 11.200355 8.629509 8.180852 41 H 4.594748 10.787903 8.888988 6.301350 6.373137 42 H 11.045025 5.197813 2.576430 4.786306 6.235073 43 H 11.252525 4.795471 3.548610 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629258 2.244674 0.000000 39 H 8.327360 4.695984 2.451711 0.000000 40 H 6.507720 6.336551 4.950243 4.296534 0.000000 41 H 4.091374 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879445 10.712796 8.882879 43 H 3.189329 6.905933 8.536046 10.559305 9.376623 41 42 43 41 H 0.000000 42 H 6.533334 0.000000 43 H 6.995608 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194841 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964246639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000029 0.000022 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3431 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2530 1376. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001059 0.000000153 -0.000000437 2 9 0.000000562 0.000001950 -0.000000416 3 9 0.000001540 -0.000000183 0.000000505 4 8 -0.000000539 -0.000000062 -0.000000170 5 1 -0.000000536 -0.000000078 -0.000000188 6 7 0.000000778 -0.000000425 0.000000371 7 7 -0.000000095 -0.000000314 0.000000046 8 7 0.000000307 -0.000000679 0.000000301 9 7 -0.000000221 -0.000000193 -0.000000099 10 7 -0.000000437 -0.000000210 -0.000000000 11 6 0.000000161 -0.000000251 0.000000208 12 6 0.000000825 -0.000000696 0.000000535 13 6 0.000000155 -0.000000847 0.000000363 14 6 -0.000000032 -0.000000306 0.000000138 15 6 0.000000453 0.000000088 0.000000145 16 6 0.000000263 0.000000913 -0.000000191 17 6 0.000000852 0.000001441 -0.000000148 18 6 0.000001340 0.000001220 0.000000116 19 6 0.000001310 0.000000863 0.000000273 20 6 0.000001096 0.000000098 0.000000475 21 6 0.000000101 -0.000000312 0.000000109 22 6 -0.000000339 -0.000000103 -0.000000089 23 6 -0.000001188 0.000000142 -0.000000517 24 6 -0.000000725 -0.000000009 -0.000000255 25 6 -0.000000661 -0.000000050 -0.000000211 26 6 -0.000001174 0.000000080 -0.000000398 27 6 -0.000001054 0.000000233 -0.000000358 28 6 -0.000000570 -0.000000109 -0.000000017 29 6 -0.000000125 -0.000000399 0.000000228 30 6 -0.000000111 -0.000000236 0.000000083 31 6 -0.000000361 -0.000000348 -0.000000479 32 1 -0.000000022 0.000000032 -0.000000028 33 1 0.000001214 -0.000000922 0.000000740 34 1 -0.000000172 0.000000985 -0.000000372 35 1 0.000001654 0.000001574 0.000000052 36 1 0.000000395 -0.000000608 0.000000340 37 1 -0.000001638 0.000000298 -0.000000686 38 1 -0.000001587 0.000000234 -0.000000672 39 1 -0.000001464 0.000000172 -0.000000628 40 1 0.000000398 -0.000000506 0.000000268 41 1 0.000000289 -0.000000391 0.000000206 42 1 0.000000602 -0.000001021 0.000000549 43 1 -0.000000182 -0.000001215 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000650 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 0.000000053 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities 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= -3.18D-12 DEPred=-1.89D-11 R= 1.69D-01 Trust test= 1.69D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.96243467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46076 0.53924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 -0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 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-0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.454417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709346 5.285939 7.306057 2 9 0 -1.132027 7.888698 3.767499 3 9 0 3.824083 9.716035 3.925523 4 8 0 3.137222 5.681923 4.877151 5 1 0 3.382496 5.430047 3.960838 6 7 0 5.340654 7.387233 0.975002 7 7 0 4.515228 5.989816 2.530341 8 7 0 5.004578 7.109628 3.115732 9 7 0 2.011226 7.549465 8.469799 10 7 0 -0.426710 9.364331 15.448279 11 6 0 4.737003 6.207082 1.248184 12 6 0 5.486757 7.928418 2.170743 13 6 0 4.929779 7.268130 4.558645 14 6 0 3.523757 6.994327 5.055544 15 6 0 2.376755 8.047383 4.913033 16 6 0 1.038652 7.524794 4.553904 17 6 0 0.082867 8.355015 4.103136 18 6 0 0.275892 9.786713 4.206008 19 6 0 1.551876 10.216149 4.186357 20 6 0 2.586326 9.399767 4.374126 21 6 0 3.027473 7.622839 6.287172 22 6 0 2.277760 6.933956 7.357449 23 6 0 1.070702 5.488966 8.885073 24 6 0 1.324047 6.746137 9.352992 25 6 0 0.940342 7.292945 10.667594 26 6 0 0.255228 6.518309 11.610202 27 6 0 -0.098545 7.045839 12.839090 28 6 0 0.231097 8.369215 13.147885 29 6 0 0.915578 9.152948 12.215303 30 6 0 1.264338 8.614994 10.988392 31 6 0 -0.132986 8.920113 14.420721 32 1 0 4.453422 5.489539 0.491682 33 1 0 5.923032 8.890452 2.394962 34 1 0 0.834137 6.469406 4.670651 35 1 0 -0.580809 10.405250 4.467078 36 1 0 3.631538 8.428684 6.690241 37 1 0 0.555360 4.676027 9.373838 38 1 0 -0.007193 5.490449 11.388487 39 1 0 -0.629090 6.437857 13.562549 40 1 0 1.170829 10.178697 12.455025 41 1 0 1.794373 9.215629 10.260232 42 1 0 5.267042 8.269203 4.807785 43 1 0 5.591567 6.537651 5.030694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231552 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144245 4.308822 0.981443 0.000000 6 N 7.595004 7.067185 4.053256 4.794785 4.071877 7 N 5.583537 6.085048 4.038431 2.738836 1.908598 8 N 5.634112 6.220102 2.973666 2.937339 2.483213 9 N 2.563002 5.666281 5.350787 4.202701 5.167498 10 N 9.353705 11.794727 12.286857 11.747786 12.725955 11 C 6.834694 6.604566 4.507141 4.000562 3.130011 12 C 6.900941 6.808782 3.006545 4.229858 3.724811 13 C 4.674243 6.144632 2.759646 2.414697 2.475886 14 C 3.357899 4.912767 2.962236 1.379723 1.914499 15 C 3.714508 3.694453 2.419573 2.484954 2.961189 16 C 3.610630 2.337243 3.599310 2.811522 3.198952 17 C 4.724761 1.343901 3.985050 4.132022 4.411716 18 C 5.649961 2.403536 3.559962 5.048459 5.356457 19 C 5.836463 3.577123 2.341170 4.852806 5.129211 20 C 5.127270 4.059246 1.353999 3.791950 4.069812 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042412 4.680726 2.908288 3.875455 23 C 1.715336 6.066324 7.074345 4.513444 5.440216 24 C 2.543732 6.207695 6.672922 4.945028 5.919850 25 C 3.989908 7.229173 7.722878 6.399288 7.376657 26 C 4.707320 8.081487 9.056295 7.371526 8.335279 27 C 6.081132 9.169092 10.097952 8.701892 9.672217 28 C 6.768956 9.491082 9.988765 9.169085 10.147504 29 C 6.299565 8.783872 8.803233 8.416186 9.385194 30 C 4.983998 7.642732 7.592674 7.032628 8.001062 31 C 8.198772 10.749560 11.244602 10.595275 11.573605 32 H 7.348953 6.905373 5.481843 4.582765 3.631180 33 H 7.407194 7.256805 2.725764 4.921042 4.569540 34 H 3.018601 2.587638 4.476114 2.442738 2.842224 35 H 6.285854 2.669511 4.491255 6.025092 6.380965 36 H 3.735090 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678290 8.109893 5.281858 6.153195 38 H 4.433347 8.068228 9.393087 7.233360 8.164779 39 H 6.777824 9.914681 11.110782 9.496983 10.454729 40 H 7.123268 9.274715 8.944619 9.028390 9.979596 41 H 4.916996 7.244318 6.670732 6.577832 7.518985 42 H 5.272421 6.494232 2.225722 3.351859 3.511359 43 H 4.670728 6.973357 3.800991 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631719 6.149767 0.000000 10 N 15.705004 14.236687 13.662880 7.611600 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436154 12 C 1.320615 2.198035 1.340119 7.204236 14.605612 13 C 3.609086 2.433097 1.453518 4.888172 12.315444 14 C 4.484006 2.892872 2.443153 3.775323 11.368028 15 C 4.972784 3.805768 3.318905 3.610002 10.981128 16 C 5.597739 4.305525 4.239018 4.034940 11.145340 17 C 6.194042 5.264379 5.171963 4.840994 11.401344 18 C 6.469058 5.932643 5.542198 5.118259 11.272122 19 C 5.715803 5.420862 4.766326 5.066565 11.466093 20 C 4.815668 4.329893 3.560370 4.530882 11.476782 21 C 5.798747 4.358206 3.772315 2.408734 9.944348 22 C 7.093829 5.403577 5.045648 1.298928 8.870310 23 C 9.187227 7.245567 7.168488 2.302758 7.767648 24 C 9.313154 7.569955 7.251333 1.377527 6.860949 25 C 10.645091 8.982919 8.578008 2.458231 5.386504 26 C 11.820494 10.043445 9.749974 3.742853 4.826564 27 C 13.055957 11.343386 10.981330 4.878061 3.505847 28 C 13.238237 11.693911 11.181089 5.072015 2.591290 29 C 12.208334 10.805618 10.183185 4.219052 3.506930 30 C 10.880796 9.433900 8.845015 2.834873 4.828224 31 C 14.597871 13.098614 12.548912 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202762 33 H 2.148282 3.227062 2.129413 7.348749 14.523528 34 H 5.899909 4.285017 4.496692 4.121358 11.230655 35 H 7.507779 7.015455 6.624486 5.558410 11.031502 36 H 6.055548 4.902424 4.049970 2.562277 9.697837 37 H 10.039428 8.014989 8.054926 3.345665 7.735857 38 H 11.859087 9.958334 9.807042 4.102720 5.627154 39 H 13.963721 12.180902 11.888039 5.843205 3.487288 40 H 12.528792 11.279676 10.551739 4.847799 3.489255 41 H 10.106169 8.806824 8.110767 2.455357 5.645454 42 H 3.933639 3.308713 2.067981 4.952646 12.117682 43 H 4.151311 2.776760 2.082977 5.066562 12.358635 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612198 1.516171 0.000000 15 C 4.731659 4.148062 2.692723 1.563601 0.000000 16 C 5.132441 5.062411 3.899586 2.590132 1.480741 17 C 5.867312 5.754838 4.988123 3.820769 2.452039 18 C 6.439253 5.894801 5.303421 4.366664 2.817584 19 C 5.903433 4.977922 4.498850 3.876073 2.431467 20 C 4.958847 3.928392 3.173278 2.670066 1.470810 21 C 5.506202 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179688 3.870166 2.618190 2.687879 23 C 8.501737 8.398494 6.064312 4.790499 4.901875 24 C 8.810605 8.385144 6.021589 4.834085 4.744963 25 C 10.213668 9.657649 7.296264 6.185330 5.978915 26 C 11.294007 10.883965 8.493416 7.339851 7.189647 27 C 12.587102 12.074277 9.690161 8.585296 8.363766 28 C 12.906621 12.178419 9.852159 8.844088 8.515880 29 C 11.981615 11.103528 8.848206 7.919873 7.528642 30 C 10.617395 9.800568 7.522708 6.552116 6.202390 31 C 14.303603 13.513953 11.208086 10.236551 9.872011 32 H 1.080547 3.136106 4.464358 4.894640 5.513933 33 H 3.149958 1.079869 2.880973 4.053456 4.430296 34 H 5.197543 5.479519 4.174302 2.767262 2.220008 35 H 7.501001 6.944293 6.341647 5.369185 3.808622 36 H 5.981099 4.911005 2.752456 2.177437 2.208696 37 H 9.265879 9.315648 7.002901 5.730057 5.880672 38 H 11.218142 11.004272 8.612815 7.405095 7.358847 39 H 13.434724 13.015322 10.614173 9.482876 9.297301 40 H 12.413081 11.377936 9.217044 8.392186 7.929590 41 H 9.946227 8.985012 6.792026 5.917240 5.504226 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649118 2.647985 22 C 3.121593 4.174628 4.698647 4.621204 3.882738 23 C 4.785880 5.661888 6.402812 6.682494 6.159556 24 C 4.870216 5.629387 6.069199 6.227922 5.781367 25 C 6.118874 6.704876 6.957907 7.136212 6.837814 26 C 7.170642 7.730410 8.093516 8.394570 8.130044 27 C 8.376570 8.835368 9.065467 9.361866 9.187226 28 C 8.673044 9.045974 9.053644 9.244706 9.142646 29 C 7.833458 8.193739 8.059756 8.123992 8.020996 30 C 6.530092 6.990723 6.953466 6.993858 6.790584 31 C 10.033630 10.335303 10.259559 10.452783 10.419156 32 H 5.683710 6.352583 7.050792 6.664116 5.818015 33 H 5.512098 6.108361 5.997779 4.906483 3.912812 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619680 6.445037 7.273492 7.654799 7.171866 38 H 7.207210 7.828805 8.374129 8.754063 8.438624 39 H 9.225968 9.677958 9.978913 10.341425 10.175408 40 H 8.335969 8.617628 8.306675 8.277527 8.240830 41 H 5.999352 6.448236 6.267819 6.160504 5.941998 42 H 4.300916 5.232548 5.251338 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476424 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821907 7.723103 6.623068 5.703596 4.229146 32 H 6.338138 7.345652 9.049410 9.481288 10.915273 33 H 5.014021 6.460818 8.788444 8.611790 9.788547 34 H 2.958762 3.085246 4.333426 4.716027 6.054157 35 H 4.906552 5.345610 6.812930 6.394509 7.102587 36 H 1.084779 2.124169 4.474048 3.904576 4.934751 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307116 4.853245 2.725608 2.737188 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143200 5.894756 4.629098 3.402293 41 H 4.454517 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206918 7.349201 43 H 3.054660 4.068435 6.032761 6.077619 7.347040 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649177 12.782026 11.407000 33 H 11.075726 12.195974 12.177650 11.026450 9.778872 34 H 6.963828 8.241697 8.708411 8.008109 6.685991 35 H 8.175054 9.033759 8.953269 7.990145 7.009787 36 H 6.265382 7.323532 7.298472 6.198976 4.910442 37 H 2.912972 4.248714 5.290388 5.314744 4.315657 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628834 9.735912 9.743100 8.636409 7.371642 43 H 8.471530 9.675054 9.898386 8.962324 7.650780 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099761 5.614547 6.077588 0.000000 35 H 10.073787 8.081551 6.992011 4.187408 0.000000 36 H 8.612402 6.909139 4.890153 3.967741 5.156853 37 H 6.630016 9.733929 9.761044 5.041219 7.628314 38 H 4.579614 11.774441 11.296508 6.840725 8.508244 39 H 2.672858 14.056273 13.178032 9.011542 9.923212 40 H 2.673562 13.262171 11.200351 8.629524 8.180883 41 H 4.594748 10.787903 8.888984 6.301366 6.373172 42 H 11.045022 5.197813 2.576430 4.786306 6.235073 43 H 11.252522 4.795471 3.548609 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629261 2.244674 0.000000 39 H 8.327362 4.695984 2.451710 0.000000 40 H 6.507715 6.336551 4.950243 4.296533 0.000000 41 H 4.091368 4.788406 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879452 10.712800 8.882871 43 H 3.189329 6.905934 8.536058 10.559313 9.376610 41 42 43 41 H 0.000000 42 H 6.533324 0.000000 43 H 6.995593 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194840 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963694896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000014 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2856 1855. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001100 0.000000096 -0.000000446 2 9 0.000000570 0.000001953 -0.000000415 3 9 0.000001211 -0.000000292 0.000000624 4 8 -0.000000555 -0.000000107 -0.000000211 5 1 -0.000000547 -0.000000057 -0.000000130 6 7 0.000000739 -0.000000444 0.000000373 7 7 -0.000000058 -0.000000323 0.000000069 8 7 0.000000331 -0.000000627 0.000000340 9 7 -0.000000248 -0.000000167 0.000000045 10 7 -0.000000376 -0.000000311 -0.000000237 11 6 0.000000176 -0.000000227 0.000000138 12 6 0.000000794 -0.000000732 0.000000566 13 6 0.000000178 -0.000000814 0.000000341 14 6 0.000000002 -0.000000374 0.000000050 15 6 0.000000528 0.000000374 0.000000100 16 6 0.000000311 0.000000871 -0.000000150 17 6 0.000000657 0.000001332 -0.000000179 18 6 0.000001368 0.000001285 0.000000051 19 6 0.000001699 0.000000664 0.000000351 20 6 0.000001214 0.000000287 0.000000294 21 6 0.000000117 -0.000000264 0.000000128 22 6 -0.000000364 -0.000000170 -0.000000075 23 6 -0.000001184 0.000000209 -0.000000525 24 6 -0.000000711 -0.000000026 -0.000000251 25 6 -0.000000647 -0.000000051 -0.000000232 26 6 -0.000001097 0.000000077 -0.000000482 27 6 -0.000001061 0.000000030 -0.000000379 28 6 -0.000000544 -0.000000187 -0.000000146 29 6 -0.000000064 -0.000000261 0.000000062 30 6 -0.000000141 -0.000000316 -0.000000010 31 6 -0.000000527 -0.000000089 0.000000117 32 1 -0.000000021 0.000000031 -0.000000023 33 1 0.000001202 -0.000000928 0.000000741 34 1 -0.000000188 0.000000907 -0.000000375 35 1 0.000001548 0.000001635 0.000000097 36 1 0.000000406 -0.000000599 0.000000354 37 1 -0.000001632 0.000000315 -0.000000708 38 1 -0.000001533 0.000000219 -0.000000634 39 1 -0.000001426 0.000000147 -0.000000564 40 1 0.000000343 -0.000000443 0.000000273 41 1 0.000000228 -0.000000366 0.000000198 42 1 0.000000589 -0.000001039 0.000000543 43 1 -0.000000187 -0.000001221 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000037 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities 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= -1.14D-11 DEPred=-1.45D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.82934425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55641 0.44359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 -0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 -0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 -0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 0.00000 -0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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-0.00050 D109 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.219534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709344 5.285939 7.306056 2 9 0 -1.132026 7.888703 3.767500 3 9 0 3.824087 9.716035 3.925525 4 8 0 3.137219 5.681923 4.877150 5 1 0 3.382494 5.430047 3.960838 6 7 0 5.340652 7.387232 0.975002 7 7 0 4.515228 5.989814 2.530340 8 7 0 5.004578 7.109626 3.115732 9 7 0 2.011226 7.549465 8.469799 10 7 0 -0.426713 9.364331 15.448278 11 6 0 4.737002 6.207081 1.248184 12 6 0 5.486756 7.928417 2.170743 13 6 0 4.929779 7.268128 4.558645 14 6 0 3.523756 6.994326 5.055544 15 6 0 2.376757 8.047384 4.913034 16 6 0 1.038652 7.524797 4.553905 17 6 0 0.082868 8.355019 4.103137 18 6 0 0.275895 9.786717 4.206009 19 6 0 1.551880 10.216152 4.186358 20 6 0 2.586329 9.399768 4.374127 21 6 0 3.027473 7.622838 6.287172 22 6 0 2.277760 6.933955 7.357449 23 6 0 1.070701 5.488966 8.885073 24 6 0 1.324047 6.746136 9.352992 25 6 0 0.940342 7.292944 10.667594 26 6 0 0.255237 6.518305 11.610206 27 6 0 -0.098538 7.045836 12.839093 28 6 0 0.231096 8.369215 13.147884 29 6 0 0.915569 9.152951 12.215299 30 6 0 1.264329 8.614997 10.988388 31 6 0 -0.132988 8.920113 14.420720 32 1 0 4.453420 5.489538 0.491682 33 1 0 5.923031 8.890450 2.394962 34 1 0 0.834136 6.469409 4.670651 35 1 0 -0.580805 10.405255 4.467080 36 1 0 3.631540 8.428682 6.690242 37 1 0 0.555358 4.676028 9.373837 38 1 0 -0.007177 5.490443 11.388494 39 1 0 -0.629076 6.437852 13.562555 40 1 0 1.170813 10.178702 12.455018 41 1 0 1.794358 9.215634 10.260226 42 1 0 5.267043 8.269200 4.807786 43 1 0 5.591566 6.537647 5.030694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231553 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932308 4.201361 0.000000 5 H 3.743085 5.144246 4.308822 0.981443 0.000000 6 N 7.595004 7.067184 4.053256 4.794784 4.071876 7 N 5.583537 6.085049 4.038433 2.738836 1.908598 8 N 5.634112 6.220102 2.973666 2.937338 2.483213 9 N 2.563002 5.666280 5.350786 4.202701 5.167498 10 N 9.353705 11.794724 12.286856 11.747786 12.725955 11 C 6.834693 6.604566 4.507142 4.000562 3.130010 12 C 6.900940 6.808780 3.006544 4.229858 3.724810 13 C 4.674242 6.144632 2.759646 2.414697 2.475885 14 C 3.357899 4.912767 2.962236 1.379723 1.914499 15 C 3.714509 3.694453 2.419573 2.484954 2.961189 16 C 3.610630 2.337243 3.599310 2.811522 3.198953 17 C 4.724761 1.343901 3.985050 4.132021 4.411717 18 C 5.649962 2.403536 3.559962 5.048459 5.356457 19 C 5.836464 3.577123 2.341170 4.852806 5.129211 20 C 5.127270 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042412 4.680726 2.908288 3.875455 23 C 1.715336 6.066325 7.074345 4.513444 5.440216 24 C 2.543732 6.207695 6.672922 4.945027 5.919850 25 C 3.989908 7.229172 7.722878 6.399288 7.376657 26 C 4.707320 8.081493 9.056296 7.371526 8.335279 27 C 6.081132 9.169096 10.097952 8.701891 9.672217 28 C 6.768956 9.491080 9.988765 9.169085 10.147504 29 C 6.299565 8.783864 8.803232 8.416186 9.385194 30 C 4.983998 7.642725 7.592673 7.032628 8.001062 31 C 8.198772 10.749558 11.244602 10.595275 11.573605 32 H 7.348953 6.905374 5.481844 4.582765 3.631180 33 H 7.407193 7.256802 2.725762 4.921041 4.569539 34 H 3.018601 2.587638 4.476114 2.442738 2.842224 35 H 6.285855 2.669511 4.491255 6.025092 6.380965 36 H 3.735090 5.614762 3.055816 3.328113 4.062448 37 H 2.445280 6.678290 8.109893 5.281858 6.153194 38 H 4.433347 8.068240 9.393089 7.233360 8.164778 39 H 6.777824 9.914688 11.110783 9.496982 10.454728 40 H 7.123268 9.274703 8.944617 9.028391 9.979597 41 H 4.916996 7.244305 6.670730 6.577833 7.518985 42 H 5.272421 6.494232 2.225722 3.351859 3.511358 43 H 4.670727 6.973357 3.800991 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631719 6.149767 0.000000 10 N 15.705004 14.236687 13.662880 7.611600 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436154 12 C 1.320615 2.198035 1.340119 7.204236 14.605612 13 C 3.609086 2.433097 1.453518 4.888172 12.315445 14 C 4.484006 2.892873 2.443153 3.775323 11.368028 15 C 4.972784 3.805770 3.318905 3.610002 10.981127 16 C 5.597738 4.305527 4.239018 4.034939 11.145338 17 C 6.194040 5.264380 5.171963 4.840993 11.401342 18 C 6.469057 5.932645 5.542198 5.118259 11.272120 19 C 5.715803 5.420863 4.766327 5.066565 11.466092 20 C 4.815667 4.329895 3.560370 4.530882 11.476781 21 C 5.798746 4.358207 3.772315 2.408734 9.944348 22 C 7.093829 5.403577 5.045648 1.298928 8.870310 23 C 9.187226 7.245567 7.168488 2.302758 7.767648 24 C 9.313154 7.569956 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578008 2.458231 5.386504 26 C 11.820493 10.043445 9.749974 3.742853 4.826564 27 C 13.055957 11.343386 10.981330 4.878061 3.505847 28 C 13.238237 11.693912 11.181090 5.072015 2.591289 29 C 12.208334 10.805619 10.183186 4.219053 3.506930 30 C 10.880796 9.433901 8.845016 2.834873 4.828224 31 C 14.597870 13.098615 12.548913 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348748 14.523528 34 H 5.899908 4.285018 4.496692 4.121357 11.230653 35 H 7.507778 7.015457 6.624486 5.558411 11.031500 36 H 6.055547 4.902424 4.049970 2.562277 9.697838 37 H 10.039427 8.014989 8.054926 3.345665 7.735857 38 H 11.859086 9.958334 9.807040 4.102719 5.627154 39 H 13.963720 12.180902 11.888038 5.843205 3.487288 40 H 12.528792 11.279677 10.551741 4.847799 3.489255 41 H 10.106169 8.806826 8.110769 2.455357 5.645454 42 H 3.933639 3.308713 2.067981 4.952646 12.117683 43 H 4.151312 2.776759 2.082977 5.066562 12.358636 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731659 4.148061 2.692723 1.563601 0.000000 16 C 5.132441 5.062410 3.899586 2.590132 1.480741 17 C 5.867313 5.754836 4.988123 3.820769 2.452039 18 C 6.439254 5.894799 5.303421 4.366664 2.817584 19 C 5.903433 4.977920 4.498850 3.876073 2.431467 20 C 4.958847 3.928391 3.173278 2.670066 1.470810 21 C 5.506202 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687879 23 C 8.501737 8.398493 6.064312 4.790499 4.901875 24 C 8.810604 8.385143 6.021589 4.834085 4.744962 25 C 10.213668 9.657648 7.296264 6.185330 5.978915 26 C 11.294006 10.883964 8.493414 7.339851 7.189648 27 C 12.587102 12.074276 9.690160 8.585296 8.363767 28 C 12.906621 12.178419 9.852159 8.844089 8.515879 29 C 11.981616 11.103528 8.848208 7.919873 7.528640 30 C 10.617396 9.800568 7.522710 6.552116 6.202387 31 C 14.303603 13.513953 11.208086 10.236551 9.872010 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053455 4.430294 34 H 5.197544 5.479518 4.174302 2.767262 2.220008 35 H 7.501002 6.944292 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265879 9.315647 7.002900 5.730057 5.880672 38 H 11.218142 11.004270 8.612813 7.405094 7.358850 39 H 13.434723 13.015321 10.614171 9.482875 9.297303 40 H 12.413082 11.377937 9.217047 8.392187 7.929586 41 H 9.946228 8.985013 6.792030 5.917241 5.504222 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891906 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647986 22 C 3.121593 4.174628 4.698647 4.621205 3.882738 23 C 4.785880 5.661889 6.402813 6.682494 6.159556 24 C 4.870216 5.629388 6.069200 6.227922 5.781367 25 C 6.118874 6.704875 6.957907 7.136213 6.837814 26 C 7.170645 7.730415 8.093521 8.394573 8.130046 27 C 8.376572 8.835372 9.065471 9.361869 9.187228 28 C 8.673043 9.045973 9.053643 9.244706 9.142646 29 C 7.833454 8.193733 8.059750 8.123987 8.020993 30 C 6.530087 6.990716 6.953459 6.993853 6.790581 31 C 10.033629 10.335301 10.259558 10.452782 10.419155 32 H 5.683711 6.352584 7.050793 6.664117 5.818016 33 H 5.512095 6.108359 5.997776 4.906480 3.912809 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619680 6.445037 7.273492 7.654800 7.171866 38 H 7.207216 7.828814 8.374138 8.754070 8.438628 39 H 9.225972 9.677964 9.978920 10.341431 10.175411 40 H 8.335962 8.617618 8.306665 8.277520 8.240826 41 H 5.999344 6.448224 6.267808 6.160495 5.941993 42 H 4.300916 5.232548 5.251338 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476424 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821907 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915273 33 H 5.014019 6.460817 8.788443 8.611789 9.788547 34 H 2.958762 3.085245 4.333426 4.716026 6.054157 35 H 4.906552 5.345611 6.812931 6.394510 7.102587 36 H 1.084779 2.124169 4.474048 3.904577 4.934751 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725609 2.737188 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629098 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206918 7.349202 43 H 3.054660 4.068435 6.032760 6.077618 7.347040 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649177 12.782026 11.407000 33 H 11.075725 12.195973 12.177650 11.026450 9.778872 34 H 6.963831 8.241698 8.708410 8.008105 6.685986 35 H 8.175060 9.033764 8.953268 7.990138 7.009779 36 H 6.265382 7.323531 7.298472 6.198977 4.910444 37 H 2.912972 4.248714 5.290388 5.314744 4.315657 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628833 9.735911 9.743101 8.636411 7.371644 43 H 8.471527 9.675052 9.898387 8.962328 7.650783 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099759 5.614548 6.077586 0.000000 35 H 10.073785 8.081552 6.992008 4.187408 0.000000 36 H 8.612402 6.909139 4.890152 3.967741 5.156854 37 H 6.630016 9.733929 9.761043 5.041219 7.628315 38 H 4.579614 11.774441 11.296506 6.840731 8.508255 39 H 2.672858 14.056273 13.178030 9.011545 9.923220 40 H 2.673562 13.262171 11.200352 8.629517 8.180871 41 H 4.594748 10.787903 8.888985 6.301359 6.373158 42 H 11.045023 5.197813 2.576430 4.786306 6.235073 43 H 11.252523 4.795471 3.548610 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629260 2.244674 0.000000 39 H 8.327361 4.695984 2.451710 0.000000 40 H 6.507717 6.336551 4.950243 4.296533 0.000000 41 H 4.091371 4.788406 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879449 10.712798 8.882874 43 H 3.189329 6.905933 8.536053 10.559309 9.376616 41 42 43 41 H 0.000000 42 H 6.533329 0.000000 43 H 6.995599 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194840 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963923787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000006 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1215 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2509 1750. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 0.000000086 -0.000000421 2 9 0.000000598 0.000001977 -0.000000410 3 9 0.000001104 -0.000000330 0.000000673 4 8 -0.000000550 -0.000000138 -0.000000187 5 1 -0.000000548 -0.000000051 -0.000000142 6 7 0.000000744 -0.000000460 0.000000420 7 7 -0.000000089 -0.000000321 0.000000101 8 7 0.000000326 -0.000000601 0.000000333 9 7 -0.000000264 -0.000000148 0.000000079 10 7 -0.000000388 -0.000000277 -0.000000157 11 6 0.000000200 -0.000000202 0.000000087 12 6 0.000000801 -0.000000740 0.000000553 13 6 0.000000209 -0.000000822 0.000000311 14 6 0.000000004 -0.000000365 0.000000021 15 6 0.000000541 0.000000462 0.000000082 16 6 0.000000348 0.000000842 -0.000000127 17 6 0.000000559 0.000001248 -0.000000205 18 6 0.000001393 0.000001358 0.000000051 19 6 0.000001808 0.000000546 0.000000387 20 6 0.000001269 0.000000368 0.000000202 21 6 0.000000118 -0.000000236 0.000000133 22 6 -0.000000373 -0.000000174 -0.000000089 23 6 -0.000001185 0.000000206 -0.000000500 24 6 -0.000000727 -0.000000057 -0.000000277 25 6 -0.000000652 -0.000000068 -0.000000246 26 6 -0.000001154 0.000000093 -0.000000472 27 6 -0.000001098 0.000000068 -0.000000407 28 6 -0.000000539 -0.000000169 -0.000000133 29 6 -0.000000031 -0.000000315 0.000000100 30 6 -0.000000095 -0.000000292 0.000000031 31 6 -0.000000496 -0.000000150 -0.000000015 32 1 -0.000000023 0.000000027 -0.000000014 33 1 0.000001203 -0.000000936 0.000000736 34 1 -0.000000195 0.000000895 -0.000000372 35 1 0.000001504 0.000001655 0.000000100 36 1 0.000000407 -0.000000606 0.000000357 37 1 -0.000001623 0.000000324 -0.000000708 38 1 -0.000001580 0.000000238 -0.000000655 39 1 -0.000001467 0.000000161 -0.000000588 40 1 0.000000390 -0.000000459 0.000000288 41 1 0.000000269 -0.000000382 0.000000218 42 1 0.000000584 -0.000001040 0.000000542 43 1 -0.000000199 -0.000001215 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000650 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 0.000000045 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities 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= 1.00D-11 DEPred=-5.22D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.57357763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49812 0.50188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 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-0.00000 -0.00050 D109 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.568543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709343 5.285940 7.306055 2 9 0 -1.132028 7.888700 3.767500 3 9 0 3.824084 9.716034 3.925520 4 8 0 3.137220 5.681924 4.877151 5 1 0 3.382496 5.430047 3.960839 6 7 0 5.340654 7.387231 0.975002 7 7 0 4.515231 5.989813 2.530342 8 7 0 5.004579 7.109627 3.115733 9 7 0 2.011226 7.549466 8.469799 10 7 0 -0.426710 9.364329 15.448280 11 6 0 4.737005 6.207079 1.248185 12 6 0 5.486757 7.928417 2.170743 13 6 0 4.929779 7.268130 4.558646 14 6 0 3.523756 6.994327 5.055544 15 6 0 2.376755 8.047384 4.913033 16 6 0 1.038651 7.524795 4.553904 17 6 0 0.082866 8.355017 4.103136 18 6 0 0.275893 9.786715 4.206007 19 6 0 1.551877 10.216150 4.186356 20 6 0 2.586327 9.399768 4.374124 21 6 0 3.027472 7.622840 6.287171 22 6 0 2.277759 6.933957 7.357449 23 6 0 1.070700 5.488968 8.885072 24 6 0 1.324047 6.746137 9.352991 25 6 0 0.940342 7.292945 10.667594 26 6 0 0.255232 6.518307 11.610204 27 6 0 -0.098541 7.045837 12.839091 28 6 0 0.231097 8.369214 13.147885 29 6 0 0.915575 9.152949 12.215302 30 6 0 1.264334 8.614995 10.988391 31 6 0 -0.132986 8.920112 14.420722 32 1 0 4.453425 5.489535 0.491684 33 1 0 5.923030 8.890451 2.394961 34 1 0 0.834136 6.469407 4.670651 35 1 0 -0.580807 10.405254 4.467079 36 1 0 3.631538 8.428684 6.690241 37 1 0 0.555357 4.676029 9.373836 38 1 0 -0.007186 5.490446 11.388490 39 1 0 -0.629083 6.437854 13.562552 40 1 0 1.170823 10.178698 12.455023 41 1 0 1.794367 9.215631 10.260230 42 1 0 5.267041 8.269203 4.807785 43 1 0 5.591566 6.537651 5.030695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231551 0.000000 3 F 5.960359 5.284615 0.000000 4 O 2.845209 4.932308 4.201360 0.000000 5 H 3.743084 5.144247 4.308821 0.981443 0.000000 6 N 7.595003 7.067187 4.053254 4.794784 4.071876 7 N 5.583537 6.085052 4.038432 2.738836 1.908599 8 N 5.634112 6.220104 2.973665 2.937339 2.483213 9 N 2.563002 5.666281 5.350789 4.202701 5.167498 10 N 9.353705 11.794727 12.286861 11.747786 12.725955 11 C 6.834693 6.604570 4.507140 4.000562 3.130010 12 C 6.900939 6.808782 3.006543 4.229858 3.724810 13 C 4.674242 6.144633 2.759646 2.414697 2.475885 14 C 3.357899 4.912767 2.962236 1.379723 1.914499 15 C 3.714508 3.694453 2.419573 2.484954 2.961189 16 C 3.610628 2.337243 3.599309 2.811522 3.198954 17 C 4.724759 1.343901 3.985050 4.132022 4.411718 18 C 5.649960 2.403536 3.559962 5.048459 5.356458 19 C 5.836462 3.577123 2.341169 4.852805 5.129211 20 C 5.127270 4.059246 1.353998 3.791949 4.069813 21 C 2.869963 4.870407 3.254758 2.401532 3.216552 22 C 1.744046 5.042411 4.680728 2.908288 3.875455 23 C 1.715336 6.066323 7.074346 4.513443 5.440215 24 C 2.543732 6.207694 6.672924 4.945027 5.919849 25 C 3.989908 7.229173 7.722881 6.399288 7.376657 26 C 4.707320 8.081490 9.056298 7.371526 8.335279 27 C 6.081132 9.169094 10.097955 8.701891 9.672216 28 C 6.768956 9.491082 9.988769 9.169085 10.147504 29 C 6.299565 8.783870 8.803237 8.416186 9.385194 30 C 4.983998 7.642730 7.592677 7.032628 8.001062 31 C 8.198772 10.749560 11.244606 10.595275 11.573605 32 H 7.348952 6.905378 5.481843 4.582765 3.631180 33 H 7.407192 7.256804 2.725761 4.921041 4.569539 34 H 3.018599 2.587638 4.476114 2.442738 2.842225 35 H 6.285853 2.669512 4.491255 6.025092 6.380966 36 H 3.735090 5.614762 3.055819 3.328113 4.062448 37 H 2.445280 6.678288 8.109894 5.281857 6.153194 38 H 4.433347 8.068233 9.393090 7.233359 8.164777 39 H 6.777824 9.914684 11.110785 9.496982 10.454728 40 H 7.123268 9.274711 8.944622 9.028391 9.979597 41 H 4.916996 7.244313 6.670735 6.577833 7.518985 42 H 5.272421 6.494233 2.225723 3.351859 3.511358 43 H 4.670728 6.973357 3.800991 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631719 6.149768 0.000000 10 N 15.705005 14.236687 13.662880 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605612 13 C 3.609086 2.433097 1.453518 4.888171 12.315444 14 C 4.484006 2.892873 2.443153 3.775323 11.368028 15 C 4.972784 3.805771 3.318905 3.610003 10.981129 16 C 5.597740 4.305529 4.239019 4.034940 11.145340 17 C 6.194043 5.264383 5.171965 4.840994 11.401345 18 C 6.469059 5.932647 5.542199 5.118260 11.272123 19 C 5.715804 5.420865 4.766327 5.066566 11.466095 20 C 4.815668 4.329895 3.560370 4.530884 11.476784 21 C 5.798747 4.358207 3.772315 2.408735 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870311 23 C 9.187226 7.245566 7.168488 2.302758 7.767648 24 C 9.313154 7.569955 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578008 2.458231 5.386504 26 C 11.820493 10.043445 9.749974 3.742853 4.826564 27 C 13.055957 11.343386 10.981330 4.878061 3.505847 28 C 13.238238 11.693912 11.181090 5.072015 2.591290 29 C 12.208334 10.805619 10.183186 4.219053 3.506930 30 C 10.880797 9.433901 8.845016 2.834873 4.828224 31 C 14.597871 13.098615 12.548913 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202763 33 H 2.148282 3.227062 2.129413 7.348748 14.523529 34 H 5.899909 4.285020 4.496693 4.121358 11.230655 35 H 7.507781 7.015459 6.624487 5.558410 11.031503 36 H 6.055548 4.902425 4.049971 2.562277 9.697837 37 H 10.039427 8.014988 8.054926 3.345665 7.735857 38 H 11.859086 9.958333 9.807040 4.102719 5.627154 39 H 13.963720 12.180902 11.888038 5.843205 3.487288 40 H 12.528793 11.279677 10.551740 4.847799 3.489255 41 H 10.106169 8.806825 8.110768 2.455357 5.645454 42 H 3.933639 3.308713 2.067980 4.952646 12.117683 43 H 4.151312 2.776759 2.082977 5.066561 12.358634 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516171 0.000000 15 C 4.731660 4.148061 2.692723 1.563601 0.000000 16 C 5.132443 5.062411 3.899586 2.590132 1.480742 17 C 5.867316 5.754838 4.988123 3.820770 2.452039 18 C 6.439257 5.894800 5.303422 4.366664 2.817584 19 C 5.903434 4.977921 4.498849 3.876073 2.431466 20 C 4.958848 3.928391 3.173278 2.670065 1.470810 21 C 5.506202 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618190 2.687879 23 C 8.501736 8.398493 6.064311 4.790499 4.901875 24 C 8.810604 8.385143 6.021589 4.834085 4.744963 25 C 10.213668 9.657649 7.296264 6.185330 5.978916 26 C 11.294006 10.883964 8.493415 7.339851 7.189648 27 C 12.587102 12.074276 9.690160 8.585296 8.363767 28 C 12.906622 12.178419 9.852159 8.844089 8.515880 29 C 11.981616 11.103528 8.848207 7.919873 7.528643 30 C 10.617396 9.800569 7.522709 6.552116 6.202390 31 C 14.303604 13.513954 11.208085 10.236551 9.872012 32 H 1.080547 3.136106 4.464358 4.894640 5.513935 33 H 3.149958 1.079869 2.880973 4.053455 4.430294 34 H 5.197545 5.479519 4.174302 2.767262 2.220008 35 H 7.501005 6.944293 6.341647 5.369185 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315647 7.002900 5.730056 5.880672 38 H 11.218141 11.004270 8.612813 7.405094 7.358849 39 H 13.434723 13.015321 10.614171 9.482875 9.297303 40 H 12.413083 11.377937 9.217045 8.392187 7.929589 41 H 9.946228 8.985013 6.792027 5.917241 5.504226 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649118 2.647986 22 C 3.121593 4.174627 4.698647 4.621204 3.882739 23 C 4.785879 5.661887 6.402812 6.682494 6.159556 24 C 4.870216 5.629387 6.069200 6.227923 5.781369 25 C 6.118874 6.704876 6.957908 7.136214 6.837816 26 C 7.170644 7.730412 8.093519 8.394573 8.130047 27 C 8.376571 8.835371 9.065471 9.361869 9.187229 28 C 8.673045 9.045975 9.053646 9.244709 9.142649 29 C 7.833457 8.193737 8.059756 8.123993 8.020997 30 C 6.530091 6.990721 6.953465 6.993858 6.790585 31 C 10.033631 10.335304 10.259561 10.452786 10.419158 32 H 5.683713 6.352587 7.050796 6.664118 5.818017 33 H 5.512096 6.108360 5.997777 4.906480 3.912809 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392221 4.390446 3.713417 2.720269 37 H 5.619679 6.445035 7.273491 7.654799 7.171866 38 H 7.207213 7.828809 8.374134 8.754067 8.438627 39 H 9.225970 9.677961 9.978917 10.341430 10.175412 40 H 8.335967 8.617625 8.306673 8.277527 8.240831 41 H 5.999349 6.448232 6.267816 6.160502 5.941999 42 H 4.300916 5.232549 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025040 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345653 9.049409 9.481289 10.915273 33 H 5.014019 6.460817 8.788443 8.611789 9.788547 34 H 2.958762 3.085245 4.333425 4.716027 6.054157 35 H 4.906551 5.345609 6.812930 6.394509 7.102587 36 H 1.084779 2.124169 4.474048 3.904577 4.934751 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725608 2.737188 2.160209 39 H 8.228351 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629098 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206918 7.349201 43 H 3.054660 4.068435 6.032759 6.077617 7.347039 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649177 12.782027 11.407000 33 H 11.075725 12.195974 12.177650 11.026450 9.778872 34 H 6.963829 8.241698 8.708411 8.008108 6.685990 35 H 8.175057 9.033762 8.953270 7.990143 7.009785 36 H 6.265382 7.323532 7.298472 6.198977 4.910443 37 H 2.912972 4.248714 5.290388 5.314743 4.315657 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628833 9.735912 9.743100 8.636410 7.371643 43 H 8.471527 9.675052 9.898385 8.962324 7.650780 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099761 5.614550 6.077587 0.000000 35 H 10.073788 8.081556 6.992009 4.187408 0.000000 36 H 8.612402 6.909140 4.890153 3.967741 5.156852 37 H 6.630016 9.733928 9.761043 5.041218 7.628313 38 H 4.579614 11.774440 11.296506 6.840727 8.508249 39 H 2.672858 14.056273 13.178031 9.011544 9.923217 40 H 2.673562 13.262172 11.200352 8.629522 8.180879 41 H 4.594748 10.787905 8.888985 6.301364 6.373167 42 H 11.045023 5.197813 2.576430 4.786306 6.235072 43 H 11.252520 4.795471 3.548610 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629261 2.244674 0.000000 39 H 8.327362 4.695984 2.451710 0.000000 40 H 6.507716 6.336551 4.950243 4.296534 0.000000 41 H 4.091370 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879450 10.712799 8.882872 43 H 3.189328 6.905933 8.536054 10.559309 9.376611 41 42 43 41 H 0.000000 42 H 6.533326 0.000000 43 H 6.995594 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194840 0.0637208 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8963382868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000002 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2247 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3275 2676. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 0.000000081 -0.000000391 2 9 0.000000596 0.000001987 -0.000000412 3 9 0.000001213 -0.000000303 0.000000679 4 8 -0.000000545 -0.000000127 -0.000000190 5 1 -0.000000560 -0.000000061 -0.000000165 6 7 0.000000717 -0.000000435 0.000000414 7 7 -0.000000115 -0.000000324 0.000000111 8 7 0.000000359 -0.000000613 0.000000302 9 7 -0.000000270 -0.000000156 0.000000059 10 7 -0.000000459 -0.000000201 -0.000000046 11 6 0.000000165 -0.000000184 0.000000085 12 6 0.000000840 -0.000000754 0.000000583 13 6 0.000000208 -0.000000845 0.000000313 14 6 0.000000004 -0.000000340 0.000000064 15 6 0.000000499 0.000000383 0.000000044 16 6 0.000000375 0.000000827 -0.000000107 17 6 0.000000600 0.000001314 -0.000000221 18 6 0.000001394 0.000001317 0.000000083 19 6 0.000001649 0.000000668 0.000000377 20 6 0.000001249 0.000000273 0.000000252 21 6 0.000000141 -0.000000268 0.000000118 22 6 -0.000000362 -0.000000146 -0.000000112 23 6 -0.000001190 0.000000196 -0.000000493 24 6 -0.000000713 -0.000000063 -0.000000296 25 6 -0.000000649 -0.000000074 -0.000000231 26 6 -0.000001060 0.000000054 -0.000000381 27 6 -0.000000982 0.000000131 -0.000000345 28 6 -0.000000567 -0.000000130 -0.000000073 29 6 -0.000000195 -0.000000330 0.000000128 30 6 -0.000000195 -0.000000228 0.000000025 31 6 -0.000000384 -0.000000297 -0.000000320 32 1 -0.000000039 0.000000030 -0.000000019 33 1 0.000001214 -0.000000939 0.000000735 34 1 -0.000000195 0.000000937 -0.000000373 35 1 0.000001545 0.000001632 0.000000071 36 1 0.000000408 -0.000000612 0.000000355 37 1 -0.000001628 0.000000322 -0.000000709 38 1 -0.000001503 0.000000212 -0.000000622 39 1 -0.000001391 0.000000141 -0.000000579 40 1 0.000000316 -0.000000454 0.000000239 41 1 0.000000209 -0.000000360 0.000000185 42 1 0.000000592 -0.000001041 0.000000549 43 1 -0.000000201 -0.000001219 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000089 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities 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= 9.55D-12 DEPred=-3.57D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.38796414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27543 0.72457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 -0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 0.00000 -0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 0.00000 2.04066 R18 2.86515 -0.00000 -0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 -0.00000 0.00000 -0.00000 2.77618 R23 2.79820 0.00000 -0.00000 0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 -0.00000 0.00000 0.00000 2.53955 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 -0.00000 0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.019969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709349 5.285937 7.306058 2 9 0 -1.132026 7.888703 3.767504 3 9 0 3.824087 9.716033 3.925524 4 8 0 3.137220 5.681922 4.877150 5 1 0 3.382493 5.430046 3.960837 6 7 0 5.340650 7.387234 0.975000 7 7 0 4.515225 5.989816 2.530338 8 7 0 5.004577 7.109626 3.115731 9 7 0 2.011228 7.549464 8.469799 10 7 0 -0.426719 9.364333 15.448275 11 6 0 4.736998 6.207084 1.248182 12 6 0 5.486756 7.928417 2.170742 13 6 0 4.929780 7.268127 4.558644 14 6 0 3.523757 6.994325 5.055544 15 6 0 2.376758 8.047384 4.913035 16 6 0 1.038653 7.524796 4.553907 17 6 0 0.082868 8.355019 4.103140 18 6 0 0.275897 9.786717 4.206010 19 6 0 1.551881 10.216151 4.186359 20 6 0 2.586330 9.399767 4.374127 21 6 0 3.027476 7.622837 6.287172 22 6 0 2.277762 6.933954 7.357450 23 6 0 1.070705 5.488965 8.885074 24 6 0 1.324050 6.746135 9.352992 25 6 0 0.940343 7.292944 10.667594 26 6 0 0.255236 6.518305 11.610205 27 6 0 -0.098540 7.045837 12.839092 28 6 0 0.231093 8.369216 13.147883 29 6 0 0.915568 9.152951 12.215298 30 6 0 1.264330 8.614997 10.988388 31 6 0 -0.132993 8.920115 14.420718 32 1 0 4.453414 5.489542 0.491679 33 1 0 5.923032 8.890450 2.394962 34 1 0 0.834136 6.469409 4.670655 35 1 0 -0.580803 10.405256 4.467082 36 1 0 3.631543 8.428681 6.690242 37 1 0 0.555363 4.676026 9.373839 38 1 0 -0.007178 5.490443 11.388494 39 1 0 -0.629079 6.437853 13.562554 40 1 0 1.170812 10.178702 12.455016 41 1 0 1.794360 9.215633 10.260226 42 1 0 5.267044 8.269198 4.807785 43 1 0 5.591567 6.537645 5.030691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231555 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932307 4.201360 0.000000 5 H 3.743084 5.144245 4.308821 0.981443 0.000000 6 N 7.595004 7.067184 4.053253 4.794785 4.071877 7 N 5.583537 6.085047 4.038430 2.738836 1.908599 8 N 5.634112 6.220102 2.973664 2.937339 2.483214 9 N 2.563002 5.666278 5.350787 4.202701 5.167498 10 N 9.353705 11.794717 12.286856 11.747786 12.725955 11 C 6.834694 6.604564 4.507138 4.000562 3.130011 12 C 6.900940 6.808781 3.006543 4.229858 3.724811 13 C 4.674242 6.144632 2.759646 2.414697 2.475886 14 C 3.357898 4.912767 2.962235 1.379723 1.914499 15 C 3.714510 3.694453 2.419573 2.484954 2.961189 16 C 3.610631 2.337243 3.599310 2.811522 3.198952 17 C 4.724763 1.343901 3.985050 4.132021 4.411716 18 C 5.649964 2.403536 3.559962 5.048459 5.356456 19 C 5.836465 3.577123 2.341169 4.852805 5.129210 20 C 5.127271 4.059246 1.353998 3.791949 4.069812 21 C 2.869963 4.870407 3.254757 2.401532 3.216552 22 C 1.744046 5.042412 4.680727 2.908288 3.875455 23 C 1.715336 6.066324 7.074345 4.513443 5.440216 24 C 2.543732 6.207693 6.672922 4.945028 5.919849 25 C 3.989908 7.229169 7.722878 6.399288 7.376657 26 C 4.707320 8.081488 9.056295 7.371526 8.335279 27 C 6.081132 9.169090 10.097952 8.701892 9.672217 28 C 6.768956 9.491074 9.988765 9.169086 10.147504 29 C 6.299565 8.783859 8.803232 8.416186 9.385194 30 C 4.983998 7.642721 7.592673 7.032629 8.001062 31 C 8.198772 10.749551 11.244601 10.595276 11.573605 32 H 7.348953 6.905371 5.481840 4.582765 3.631181 33 H 7.407193 7.256805 2.725762 4.921042 4.569540 34 H 3.018601 2.587638 4.476115 2.442738 2.842224 35 H 6.285858 2.669512 4.491255 6.025092 6.380965 36 H 3.735090 5.614763 3.055817 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281858 6.153194 38 H 4.433347 8.068235 9.393089 7.233360 8.164778 39 H 6.777824 9.914682 11.110783 9.496982 10.454728 40 H 7.123268 9.274698 8.944617 9.028391 9.979597 41 H 4.916996 7.244302 6.670730 6.577833 7.518985 42 H 5.272420 6.494233 2.225722 3.351859 3.511359 43 H 4.670726 6.973356 3.800990 2.603777 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631719 6.149768 0.000000 10 N 15.705004 14.236687 13.662881 7.611600 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436154 12 C 1.320615 2.198035 1.340119 7.204236 14.605612 13 C 3.609086 2.433097 1.453518 4.888173 12.315446 14 C 4.484006 2.892872 2.443153 3.775323 11.368028 15 C 4.972783 3.805768 3.318904 3.610001 10.981125 16 C 5.597739 4.305525 4.239018 4.034937 11.145333 17 C 6.194040 5.264378 5.171963 4.840992 11.401337 18 C 6.469055 5.932641 5.542196 5.118259 11.272116 19 C 5.715799 5.420859 4.766324 5.066565 11.466089 20 C 4.815665 4.329892 3.560369 4.530882 11.476779 21 C 5.798746 4.358206 3.772315 2.408735 9.944349 22 C 7.093829 5.403577 5.045648 1.298928 8.870310 23 C 9.187226 7.245567 7.168488 2.302758 7.767648 24 C 9.313154 7.569956 7.251334 1.377527 6.860949 25 C 10.645091 8.982920 8.578009 2.458230 5.386504 26 C 11.820493 10.043445 9.749974 3.742853 4.826563 27 C 13.055957 11.343386 10.981330 4.878061 3.505847 28 C 13.238237 11.693912 11.181090 5.072015 2.591289 29 C 12.208333 10.805619 10.183187 4.219052 3.506930 30 C 10.880796 9.433901 8.845016 2.834873 4.828224 31 C 14.597870 13.098615 12.548913 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348749 14.523529 34 H 5.899910 4.285018 4.496693 4.121355 11.230647 35 H 7.507776 7.015453 6.624485 5.558410 11.031495 36 H 6.055547 4.902424 4.049970 2.562277 9.697839 37 H 10.039428 8.014989 8.054926 3.345665 7.735857 38 H 11.859086 9.958334 9.807041 4.102719 5.627154 39 H 13.963721 12.180902 11.888039 5.843205 3.487288 40 H 12.528792 11.279677 10.551741 4.847798 3.489255 41 H 10.106168 8.806825 8.110769 2.455357 5.645454 42 H 3.933639 3.308713 2.067980 4.952646 12.117685 43 H 4.151312 2.776760 2.082977 5.066564 12.358640 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612198 1.516171 0.000000 15 C 4.731658 4.148061 2.692723 1.563602 0.000000 16 C 5.132440 5.062411 3.899586 2.590132 1.480741 17 C 5.867311 5.754837 4.988123 3.820769 2.452039 18 C 6.439250 5.894798 5.303421 4.366664 2.817584 19 C 5.903429 4.977919 4.498849 3.876073 2.431467 20 C 4.958844 3.928390 3.173278 2.670066 1.470810 21 C 5.506201 4.804835 2.594685 1.469092 1.578584 22 C 6.625658 6.179687 3.870166 2.618191 2.687878 23 C 8.501737 8.398493 6.064311 4.790499 4.901875 24 C 8.810604 8.385143 6.021590 4.834085 4.744962 25 C 10.213667 9.657649 7.296265 6.185330 5.978914 26 C 11.294007 10.883964 8.493416 7.339851 7.189647 27 C 12.587102 12.074277 9.690161 8.585296 8.363765 28 C 12.906621 12.178420 9.852161 8.844089 8.515877 29 C 11.981615 11.103528 8.848209 7.919874 7.528638 30 C 10.617395 9.800569 7.522711 6.552116 6.202386 31 C 14.303603 13.513954 11.208088 10.236551 9.872008 32 H 1.080547 3.136106 4.464358 4.894640 5.513932 33 H 3.149958 1.079869 2.880973 4.053456 4.430295 34 H 5.197544 5.479520 4.174302 2.767262 2.220008 35 H 7.500998 6.944291 6.341647 5.369186 3.808622 36 H 5.981099 4.911004 2.752456 2.177437 2.208696 37 H 9.265879 9.315647 7.002900 5.730057 5.880672 38 H 11.218142 11.004270 8.612814 7.405094 7.358849 39 H 13.434724 13.015321 10.614172 9.482876 9.297301 40 H 12.413081 11.377937 9.217049 8.392187 7.929584 41 H 9.946227 8.985013 6.792031 5.917241 5.504221 42 H 4.147775 2.668033 1.085340 2.173876 2.900696 43 H 3.891907 3.181908 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738556 4.072444 3.649119 2.647986 22 C 3.121592 4.174628 4.698648 4.621205 3.882739 23 C 4.785880 5.661889 6.402814 6.682495 6.159557 24 C 4.870214 5.629386 6.069200 6.227922 5.781368 25 C 6.118871 6.704873 6.957906 7.136212 6.837814 26 C 7.170642 7.730411 8.093519 8.394572 8.130046 27 C 8.376568 8.835368 9.065469 9.361868 9.187227 28 C 8.673039 9.045968 9.053640 9.244704 9.142645 29 C 7.833450 8.193729 8.059747 8.123986 8.020993 30 C 6.530085 6.990714 6.953458 6.993853 6.790581 31 C 10.033624 10.335296 10.259554 10.452780 10.419154 32 H 5.683710 6.352581 7.050788 6.664112 5.818012 33 H 5.512097 6.108361 5.997777 4.906480 3.912810 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392222 4.390448 3.713418 2.720269 37 H 5.619680 6.445037 7.273494 7.654801 7.171867 38 H 7.207213 7.828811 8.374137 8.754069 8.438628 39 H 9.225968 9.677960 9.978917 10.341429 10.175410 40 H 8.335959 8.617615 8.306662 8.277519 8.240825 41 H 5.999341 6.448222 6.267807 6.160495 5.941993 42 H 4.300916 5.232549 5.251338 4.240192 2.941508 43 H 4.683035 5.874432 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127548 3.772730 2.484095 1.398463 31 C 8.821908 7.723103 6.623068 5.703596 4.229146 32 H 6.338138 7.345652 9.049409 9.481288 10.915272 33 H 5.014020 6.460817 8.788443 8.611789 9.788547 34 H 2.958761 3.085244 4.333424 4.716024 6.054153 35 H 4.906553 5.345612 6.812933 6.394510 7.102586 36 H 1.084779 2.124169 4.474048 3.904577 4.934752 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307116 4.853245 2.725609 2.737188 2.160209 39 H 8.228351 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143200 5.894756 4.629098 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149635 6.477905 6.206918 7.349202 43 H 3.054661 4.068436 6.032760 6.077620 7.347042 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929153 13.251451 13.649176 12.782025 11.406999 33 H 11.075726 12.195974 12.177650 11.026450 9.778873 34 H 6.963827 8.241694 8.708405 8.008101 6.685983 35 H 8.175058 9.033761 8.953264 7.990135 7.009777 36 H 6.265383 7.323532 7.298473 6.198978 4.910445 37 H 2.912972 4.248714 5.290388 5.314743 4.315657 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628833 9.735912 9.743102 8.636412 7.371645 43 H 8.471529 9.675055 9.898390 8.962330 7.650786 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099754 5.614548 6.077589 0.000000 35 H 10.073781 8.081548 6.992009 4.187408 0.000000 36 H 8.612403 6.909139 4.890152 3.967741 5.156855 37 H 6.630016 9.733929 9.761043 5.041218 7.628317 38 H 4.579614 11.774441 11.296506 6.840727 8.508254 39 H 2.672858 14.056273 13.178031 9.011540 9.923217 40 H 2.673562 13.262170 11.200352 8.629513 8.180867 41 H 4.594748 10.787903 8.888986 6.301356 6.373157 42 H 11.045025 5.197813 2.576430 4.786306 6.235073 43 H 11.252526 4.795471 3.548609 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629261 2.244674 0.000000 39 H 8.327362 4.695984 2.451710 0.000000 40 H 6.507718 6.336551 4.950243 4.296533 0.000000 41 H 4.091372 4.788405 4.289005 4.949190 2.476574 42 H 2.498788 7.480620 8.879450 10.712799 8.882875 43 H 3.189329 6.905933 8.536055 10.559312 9.376619 41 42 43 41 H 0.000000 42 H 6.533329 0.000000 43 H 6.995601 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964898799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1679 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 436. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2828 105. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001076 0.000000188 -0.000000443 2 9 0.000000598 0.000001972 -0.000000407 3 9 0.000001465 -0.000000232 0.000000530 4 8 -0.000000554 -0.000000087 -0.000000156 5 1 -0.000000532 -0.000000069 -0.000000201 6 7 0.000000753 -0.000000442 0.000000425 7 7 -0.000000071 -0.000000371 0.000000057 8 7 0.000000318 -0.000000655 0.000000302 9 7 -0.000000199 -0.000000230 -0.000000093 10 7 -0.000000389 -0.000000264 -0.000000106 11 6 0.000000206 -0.000000244 0.000000175 12 6 0.000000789 -0.000000649 0.000000491 13 6 0.000000168 -0.000000848 0.000000343 14 6 -0.000000023 -0.000000285 0.000000148 15 6 0.000000452 0.000000129 0.000000107 16 6 0.000000261 0.000000894 -0.000000191 17 6 0.000000812 0.000001425 -0.000000171 18 6 0.000001348 0.000001236 0.000000135 19 6 0.000001310 0.000000799 0.000000295 20 6 0.000001192 0.000000154 0.000000435 21 6 0.000000089 -0.000000308 0.000000158 22 6 -0.000000331 -0.000000076 -0.000000119 23 6 -0.000001237 0.000000144 -0.000000489 24 6 -0.000000712 -0.000000006 -0.000000225 25 6 -0.000000676 -0.000000071 -0.000000203 26 6 -0.000001128 0.000000089 -0.000000468 27 6 -0.000001099 -0.000000102 -0.000000459 28 6 -0.000000501 -0.000000191 -0.000000229 29 6 0.000000021 -0.000000243 -0.000000037 30 6 -0.000000121 -0.000000270 0.000000025 31 6 -0.000000550 -0.000000084 0.000000134 32 1 -0.000000014 0.000000018 -0.000000017 33 1 0.000001207 -0.000000925 0.000000737 34 1 -0.000000166 0.000000987 -0.000000372 35 1 0.000001644 0.000001577 0.000000051 36 1 0.000000394 -0.000000618 0.000000333 37 1 -0.000001643 0.000000304 -0.000000688 38 1 -0.000001555 0.000000246 -0.000000635 39 1 -0.000001449 0.000000153 -0.000000552 40 1 0.000000364 -0.000000440 0.000000297 41 1 0.000000236 -0.000000379 0.000000224 42 1 0.000000606 -0.000001020 0.000000551 43 1 -0.000000207 -0.000001205 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000646 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 0.000000036 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -1.86D-11 DEPred=-1.02D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.55528671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54937109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49295 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 -0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 -0.00000 0.00000 -0.00000 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2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 -0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13853 0.00000 0.00000 -0.00000 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-2.56471 D41 2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07119 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29111 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88519 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00001 0.00001 0.05475 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05490 D55 -2.49650 0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21946 -0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 -0.00000 0.00000 0.00000 0.00000 -2.06357 D59 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-0.00022 D96 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D100 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D104 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D105 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.739353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709326 5.285946 7.306049 2 9 0 -1.132027 7.888705 3.767487 3 9 0 3.824084 9.716036 3.925519 4 8 0 3.137216 5.681926 4.877151 5 1 0 3.382497 5.430046 3.960841 6 7 0 5.340661 7.387225 0.975007 7 7 0 4.515241 5.989807 2.530348 8 7 0 5.004582 7.109624 3.115738 9 7 0 2.011221 7.549467 8.469798 10 7 0 -0.426693 9.364322 15.448289 11 6 0 4.737018 6.207071 1.248191 12 6 0 5.486757 7.928415 2.170747 13 6 0 4.929777 7.268131 4.558650 14 6 0 3.523752 6.994329 5.055544 15 6 0 2.376753 8.047386 4.913029 16 6 0 1.038649 7.524798 4.553896 17 6 0 0.082866 8.355021 4.103127 18 6 0 0.275893 9.786718 4.206001 19 6 0 1.551877 10.216153 4.186352 20 6 0 2.586326 9.399770 4.374122 21 6 0 3.027465 7.622843 6.287170 22 6 0 2.277750 6.933960 7.357446 23 6 0 1.070686 5.488972 8.885067 24 6 0 1.324040 6.746139 9.352989 25 6 0 0.940340 7.292945 10.667594 26 6 0 0.255242 6.518303 11.610209 27 6 0 -0.098527 7.045831 12.839099 28 6 0 0.231105 8.369210 13.147890 29 6 0 0.915571 9.152950 12.215302 30 6 0 1.264326 8.614998 10.988388 31 6 0 -0.132974 8.920106 14.420729 32 1 0 4.453443 5.489523 0.491691 33 1 0 5.923025 8.890452 2.394963 34 1 0 0.834133 6.469410 4.670640 35 1 0 -0.580808 10.405257 4.467071 36 1 0 3.631530 8.428687 6.690241 37 1 0 0.555340 4.676035 9.373829 38 1 0 -0.007170 5.490440 11.388498 39 1 0 -0.629060 6.437845 13.562563 40 1 0 1.170814 10.178701 12.455020 41 1 0 1.794350 9.215637 10.260224 42 1 0 5.267039 8.269204 4.807788 43 1 0 5.591563 6.537652 5.030703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231545 0.000000 3 F 5.960359 5.284614 0.000000 4 O 2.845209 4.932309 4.201361 0.000000 5 H 3.743085 5.144251 4.308823 0.981443 0.000000 6 N 7.595002 7.067186 4.053257 4.794782 4.071874 7 N 5.583538 6.085061 4.038438 2.738837 1.908599 8 N 5.634112 6.220106 2.973668 2.937338 2.483212 9 N 2.563002 5.666288 5.350791 4.202700 5.167498 10 N 9.353705 11.794748 12.286865 11.747785 12.725955 11 C 6.834693 6.604577 4.507146 4.000561 3.130009 12 C 6.900939 6.808779 3.006542 4.229856 3.724808 13 C 4.674244 6.144634 2.759647 2.414697 2.475885 14 C 3.357899 4.912767 2.962236 1.379723 1.914499 15 C 3.714506 3.694453 2.419573 2.484954 2.961191 16 C 3.610625 2.337243 3.599309 2.811522 3.198956 17 C 4.724754 1.343901 3.985049 4.132022 4.411722 18 C 5.649954 2.403536 3.559962 5.048459 5.356462 19 C 5.836458 3.577122 2.341170 4.852805 5.129215 20 C 5.127267 4.059246 1.353998 3.791950 4.069815 21 C 2.869963 4.870407 3.254758 2.401532 3.216552 22 C 1.744046 5.042412 4.680728 2.908287 3.875455 23 C 1.715336 6.066324 7.074347 4.513443 5.440216 24 C 2.543732 6.207702 6.672926 4.945027 5.919849 25 C 3.989908 7.229185 7.722883 6.399287 7.376657 26 C 4.707320 8.081510 9.056301 7.371525 8.335278 27 C 6.081132 9.169116 10.097959 8.701890 9.672216 28 C 6.768956 9.491099 9.988772 9.169084 10.147504 29 C 6.299565 8.783880 8.803239 8.416185 9.385194 30 C 4.983998 7.642736 7.592678 7.032628 8.001062 31 C 8.198772 10.749579 11.244609 10.595274 11.573604 32 H 7.348952 6.905389 5.481850 4.582764 3.631179 33 H 7.407191 7.256796 2.725756 4.921039 4.569536 34 H 3.018597 2.587638 4.476113 2.442738 2.842226 35 H 6.285845 2.669512 4.491255 6.025091 6.380970 36 H 3.735091 5.614762 3.055819 3.328113 4.062448 37 H 2.445280 6.678288 8.109894 5.281858 6.153194 38 H 4.433347 8.068257 9.393094 7.233358 8.164777 39 H 6.777823 9.914711 11.110790 9.496981 10.454727 40 H 7.123268 9.274718 8.944624 9.028390 9.979597 41 H 4.916996 7.244313 6.670735 6.577833 7.518985 42 H 5.272423 6.494232 2.225722 3.351859 3.511358 43 H 4.670731 6.973358 3.800991 2.603778 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631721 6.149767 0.000000 10 N 15.705005 14.236687 13.662878 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834768 15.436156 12 C 1.320615 2.198035 1.340119 7.204235 14.605610 13 C 3.609086 2.433097 1.453518 4.888169 12.315439 14 C 4.484005 2.892875 2.443153 3.775323 11.368027 15 C 4.972784 3.805776 3.318907 3.610006 10.981136 16 C 5.597738 4.305535 4.239020 4.034946 11.145352 17 C 6.194044 5.264392 5.171967 4.841000 11.401361 18 C 6.469062 5.932658 5.542203 5.118264 11.272138 19 C 5.715808 5.420875 4.766331 5.066569 11.466106 20 C 4.815670 4.329903 3.560373 4.530886 11.476791 21 C 5.798747 4.358210 3.772316 2.408734 9.944349 22 C 7.093828 5.403579 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168488 2.302758 7.767649 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645091 8.982920 8.578007 2.458231 5.386504 26 C 11.820492 10.043444 9.749971 3.742853 4.826564 27 C 13.055956 11.343385 10.981327 4.878061 3.505847 28 C 13.238238 11.693912 11.181088 5.072015 2.591290 29 C 12.208334 10.805620 10.183185 4.219053 3.506930 30 C 10.880797 9.433903 8.845015 2.834873 4.828224 31 C 14.597871 13.098615 12.548911 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594068 16.202766 33 H 2.148282 3.227062 2.129413 7.348746 14.523525 34 H 5.899905 4.285023 4.496692 4.121366 11.230668 35 H 7.507784 7.015470 6.624491 5.558414 11.031520 36 H 6.055548 4.902427 4.049972 2.562275 9.697835 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859084 9.958332 9.807037 4.102719 5.627155 39 H 13.963719 12.180901 11.888035 5.843205 3.487289 40 H 12.528794 11.279678 10.551740 4.847799 3.489255 41 H 10.106170 8.806828 8.110769 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952644 12.117678 43 H 4.151312 2.776757 2.082976 5.066556 12.358623 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612196 1.516171 0.000000 15 C 4.731664 4.148059 2.692723 1.563601 0.000000 16 C 5.132447 5.062408 3.899586 2.590132 1.480742 17 C 5.867323 5.754836 4.988124 3.820770 2.452039 18 C 6.439266 5.894800 5.303422 4.366664 2.817584 19 C 5.903444 4.977921 4.498850 3.876072 2.431466 20 C 4.958855 3.928390 3.173279 2.670065 1.470810 21 C 5.506204 4.804834 2.594685 1.469092 1.578584 22 C 6.625659 6.179686 3.870165 2.618190 2.687879 23 C 8.501736 8.398492 6.064312 4.790499 4.901875 24 C 8.810605 8.385142 6.021587 4.834085 4.744966 25 C 10.213668 9.657647 7.296261 6.185329 5.978920 26 C 11.294007 10.883961 8.493410 7.339850 7.189654 27 C 12.587102 12.074274 9.690155 8.585295 8.363774 28 C 12.906623 12.178418 9.852154 8.844088 8.515886 29 C 11.981618 11.103527 8.848204 7.919873 7.528646 30 C 10.617398 9.800568 7.522707 6.552116 6.202392 31 C 14.303605 13.513952 11.208081 10.236550 9.872018 32 H 1.080547 3.136106 4.464358 4.894642 5.513940 33 H 3.149958 1.079869 2.880973 4.053453 4.430289 34 H 5.197546 5.479514 4.174302 2.767262 2.220008 35 H 7.501015 6.944293 6.341647 5.369185 3.808621 36 H 5.981102 4.911004 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002901 5.730057 5.880672 38 H 11.218141 11.004267 8.612808 7.405093 7.358856 39 H 13.434724 13.015318 10.614165 9.482874 9.297310 40 H 12.413084 11.377936 9.217043 8.392187 7.929592 41 H 9.946230 8.985013 6.792027 5.917241 5.504226 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181910 1.092883 2.117784 3.553610 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764395 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348638 1.331099 0.000000 21 C 2.639932 3.738555 4.072441 3.649117 2.647985 22 C 3.121595 4.174628 4.698646 4.621203 3.882739 23 C 4.785881 5.661888 6.402810 6.682492 6.159556 24 C 4.870221 5.629393 6.069203 6.227925 5.781371 25 C 6.118883 6.704885 6.957915 7.136219 6.837819 26 C 7.170657 7.730428 8.093532 8.394582 8.130053 27 C 8.376584 8.835388 9.065486 9.361880 9.187236 28 C 8.673055 9.045988 9.053658 9.244717 9.142654 29 C 7.833464 8.193745 8.059761 8.123996 8.021000 30 C 6.530096 6.990726 6.953468 6.993860 6.790587 31 C 10.033643 10.335319 10.259574 10.452795 10.419165 32 H 5.683720 6.352598 7.050809 6.664131 5.818026 33 H 5.512089 6.108353 5.997771 4.906475 3.912803 34 H 1.081342 2.107606 3.395888 3.845487 3.427114 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479082 4.392220 4.390444 3.713415 2.720268 37 H 5.619680 6.445035 7.273488 7.654797 7.171866 38 H 7.207228 7.828828 8.374150 8.754079 8.438635 39 H 9.225986 9.677982 9.978936 10.341443 10.175420 40 H 8.335972 8.617631 8.306676 8.277529 8.240833 41 H 5.999350 6.448231 6.267812 6.160499 5.941998 42 H 4.300916 5.232548 5.251337 4.240191 2.941507 43 H 4.683035 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025040 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306976 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118055 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338141 7.345654 9.049409 9.481290 10.915275 33 H 5.014017 6.460815 8.788441 8.611786 9.788544 34 H 2.958763 3.085249 4.333429 4.716034 6.054167 35 H 4.906549 5.345608 6.812927 6.394512 7.102595 36 H 1.084779 2.124169 4.474048 3.904575 4.934749 37 H 4.931790 3.482919 1.079508 2.208318 2.944532 38 H 6.307115 4.853245 2.725608 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143201 5.894756 4.629099 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477906 6.206917 7.349199 43 H 3.054659 4.068433 6.032759 6.077613 7.347032 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251453 13.649180 12.782030 11.407003 33 H 11.075722 12.195970 12.177647 11.026448 9.778870 34 H 6.963844 8.241713 8.708424 8.008117 6.685997 35 H 8.175072 9.033780 8.953284 7.990150 7.009787 36 H 6.265379 7.323529 7.298470 6.198975 4.910442 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083873 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628829 9.735907 9.743096 8.636407 7.371642 43 H 8.471517 9.675041 9.898375 8.962318 7.650775 31 32 33 34 35 31 C 0.000000 32 H 15.060618 0.000000 33 H 13.464585 4.165145 0.000000 34 H 10.099774 5.614553 6.077579 0.000000 35 H 10.073804 8.081570 6.992003 4.187408 0.000000 36 H 8.612400 6.909142 4.890152 3.967742 5.156850 37 H 6.630016 9.733928 9.761041 5.041221 7.628309 38 H 4.579614 11.774441 11.296502 6.840744 8.508268 39 H 2.672859 14.056275 13.178027 9.011561 9.923239 40 H 2.673562 13.262175 11.200350 8.629529 8.180882 41 H 4.594748 10.787907 8.888984 6.301367 6.373162 42 H 11.045019 5.197813 2.576430 4.786305 6.235072 43 H 11.252511 4.795469 3.548613 4.771523 7.305765 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629257 2.244674 0.000000 39 H 8.327358 4.695984 2.451710 0.000000 40 H 6.507715 6.336551 4.950243 4.296534 0.000000 41 H 4.091370 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480622 8.879445 10.712793 8.882871 43 H 3.189327 6.905933 8.536042 10.559297 9.376606 41 42 43 41 H 0.000000 42 H 6.533327 0.000000 43 H 6.995593 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194835 0.0637208 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8960198328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000022 0.000013 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1949 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3313 1215. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001013 0.000000112 -0.000000433 2 9 0.000000525 0.000001934 -0.000000413 3 9 0.000001462 -0.000000195 0.000000556 4 8 -0.000000520 -0.000000084 -0.000000188 5 1 -0.000000551 -0.000000067 -0.000000167 6 7 0.000000734 -0.000000435 0.000000317 7 7 -0.000000142 -0.000000276 0.000000061 8 7 0.000000259 -0.000000692 0.000000297 9 7 -0.000000262 -0.000000184 -0.000000086 10 7 -0.000000444 -0.000000248 -0.000000150 11 6 0.000000134 -0.000000207 0.000000201 12 6 0.000000932 -0.000000756 0.000000606 13 6 0.000000200 -0.000000856 0.000000385 14 6 0.000000009 -0.000000344 0.000000060 15 6 0.000000497 0.000000167 0.000000146 16 6 0.000000270 0.000000896 -0.000000180 17 6 0.000000845 0.000001487 -0.000000132 18 6 0.000001326 0.000001190 0.000000084 19 6 0.000001462 0.000000786 0.000000334 20 6 0.000001077 0.000000175 0.000000358 21 6 0.000000068 -0.000000304 0.000000089 22 6 -0.000000360 -0.000000117 -0.000000042 23 6 -0.000001168 0.000000147 -0.000000507 24 6 -0.000000719 0.000000023 -0.000000257 25 6 -0.000000641 -0.000000042 -0.000000204 26 6 -0.000001131 0.000000091 -0.000000426 27 6 -0.000001062 0.000000154 -0.000000365 28 6 -0.000000564 -0.000000145 -0.000000123 29 6 -0.000000114 -0.000000342 0.000000171 30 6 -0.000000120 -0.000000294 0.000000054 31 6 -0.000000403 -0.000000239 -0.000000182 32 1 -0.000000051 0.000000047 -0.000000028 33 1 0.000001223 -0.000000914 0.000000740 34 1 -0.000000186 0.000000961 -0.000000351 35 1 0.000001631 0.000001594 0.000000055 36 1 0.000000414 -0.000000612 0.000000343 37 1 -0.000001643 0.000000294 -0.000000698 38 1 -0.000001561 0.000000218 -0.000000651 39 1 -0.000001449 0.000000169 -0.000000600 40 1 0.000000355 -0.000000476 0.000000267 41 1 0.000000263 -0.000000374 0.000000201 42 1 0.000000586 -0.000001025 0.000000547 43 1 -0.000000170 -0.000001217 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000647 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 0.000000053 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 4.55D-13 DEPred=-3.74D-12 R=-1.22D-01 Trust test=-1.22D-01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.44718790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54937111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 -0.00000 -0.00000 2.12795 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 -0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 A30 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 -0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 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0.00001 1.18311 D23 2.24841 0.00000 0.00000 0.00002 0.00002 2.24842 D24 0.09367 0.00000 0.00000 0.00002 0.00002 0.09369 D25 -1.97701 0.00000 0.00000 0.00002 0.00002 -1.97699 D26 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D27 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D28 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D29 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D30 1.14593 0.00000 0.00000 0.00001 0.00001 1.14594 D31 -1.36000 0.00000 0.00000 0.00001 0.00001 -1.35999 D32 -2.66816 0.00000 0.00000 0.00001 0.00001 -2.66815 D33 -3.02432 0.00000 0.00000 0.00000 0.00000 -3.02431 D34 0.75294 0.00000 0.00000 0.00001 0.00001 0.75294 D35 -0.55522 0.00000 0.00000 0.00001 0.00001 -0.55522 D36 -0.92812 0.00000 0.00000 0.00000 0.00000 -0.92812 D37 2.84913 0.00000 0.00000 0.00001 0.00001 2.84914 D38 1.54097 0.00000 0.00000 0.00001 0.00001 1.54098 D39 -0.04135 0.00000 0.00000 0.00000 0.00000 -0.04135 D40 -2.56471 0.00000 0.00000 0.00000 0.00000 -2.56471 D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 0.00000 0.00000 -0.07119 D43 0.09875 0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 0.00000 0.00000 -0.00001 -0.00001 -2.35803 D46 0.21265 0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 0.00001 0.00001 -2.86459 D48 0.29111 0.00000 0.00000 0.00001 0.00001 0.29112 D49 -0.27051 0.00000 0.00000 0.00001 0.00001 -0.27051 D50 2.88519 0.00000 0.00000 0.00001 0.00001 2.88520 D51 2.30470 -0.00000 0.00000 0.00001 0.00001 2.30471 D52 -0.82278 -0.00000 0.00000 0.00001 0.00001 -0.82277 D53 0.05475 -0.00000 0.00000 -0.00001 -0.00001 0.05474 D54 3.05490 -0.00000 0.00000 -0.00001 -0.00001 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00001 -0.00001 -2.49651 D56 0.50365 -0.00000 0.00000 -0.00001 -0.00001 0.50364 D57 1.21946 0.00000 0.00000 -0.00001 -0.00001 1.21945 D58 -2.06357 0.00000 0.00000 -0.00001 -0.00001 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 -0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92504 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00001 0.00001 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10411 0.00000 0.00000 0.00002 0.00002 -0.10409 D76 3.01144 0.00000 0.00000 0.00003 0.00003 3.01147 D77 1.23209 0.00000 0.00000 0.00002 0.00002 1.23211 D78 -1.93554 0.00000 0.00000 0.00003 0.00003 -1.93552 D79 -2.69912 0.00000 0.00000 0.00002 0.00002 -2.69909 D80 0.41644 0.00000 0.00000 0.00002 0.00002 0.41646 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D82 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D83 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D84 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D85 -3.12854 -0.00000 0.00000 -0.00002 -0.00002 -3.12856 D86 0.01309 -0.00000 0.00000 -0.00002 -0.00002 0.01307 D87 0.01321 -0.00000 0.00000 -0.00002 -0.00002 0.01319 D88 -3.12835 0.00000 0.00000 -0.00002 -0.00002 -3.12836 D89 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D91 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D92 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D96 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00090 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D105 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000028 0.000004 NO Predicted change in Energy=-1.634788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709377 5.285925 7.306069 2 9 0 -1.132024 7.888704 3.767529 3 9 0 3.824093 9.716032 3.925533 4 8 0 3.137225 5.681918 4.877149 5 1 0 3.382488 5.430046 3.960832 6 7 0 5.340635 7.387243 0.974991 7 7 0 4.515205 5.989824 2.530326 8 7 0 5.004570 7.109628 3.115722 9 7 0 2.011237 7.549459 8.469801 10 7 0 -0.426753 9.364347 15.448257 11 6 0 4.736974 6.207097 1.248169 12 6 0 5.486752 7.928419 2.170735 13 6 0 4.929784 7.268121 4.558636 14 6 0 3.523764 6.994319 5.055544 15 6 0 2.376765 8.047381 4.913044 16 6 0 1.038658 7.524795 4.553923 17 6 0 0.082873 8.355019 4.103159 18 6 0 0.275903 9.786716 4.206028 19 6 0 1.551887 10.216150 4.186372 20 6 0 2.586336 9.399765 4.374137 21 6 0 3.027490 7.622830 6.287176 22 6 0 2.277779 6.933947 7.357455 23 6 0 1.070727 5.488956 8.885082 24 6 0 1.324061 6.746130 9.352995 25 6 0 0.940346 7.292943 10.667592 26 6 0 0.255231 6.518308 11.610201 27 6 0 -0.098554 7.045843 12.839083 28 6 0 0.231077 8.369222 13.147873 29 6 0 0.915560 9.152955 12.215291 30 6 0 1.264330 8.614996 10.988385 31 6 0 -0.133018 8.920126 14.420704 32 1 0 4.453379 5.489562 0.491664 33 1 0 5.923038 8.890447 2.394957 34 1 0 0.834140 6.469408 4.670672 35 1 0 -0.580796 10.405256 4.467101 36 1 0 3.631560 8.428671 6.690244 37 1 0 0.555389 4.676016 9.373849 38 1 0 -0.007182 5.490445 11.388490 39 1 0 -0.629099 6.437862 13.562543 40 1 0 1.170802 10.178707 12.455008 41 1 0 1.794366 9.215630 10.260225 42 1 0 5.267051 8.269191 4.807780 43 1 0 5.591573 6.537637 5.030675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231566 0.000000 3 F 5.960360 5.284618 0.000000 4 O 2.845208 4.932306 4.201361 0.000000 5 H 3.743084 5.144238 4.308821 0.981443 0.000000 6 N 7.595006 7.067181 4.053253 4.794788 4.071881 7 N 5.583535 6.085031 4.038423 2.738835 1.908599 8 N 5.634110 6.220096 2.973662 2.937339 2.483216 9 N 2.563002 5.666263 5.350780 4.202702 5.167498 10 N 9.353705 11.794674 12.286844 11.747789 12.725956 11 C 6.834694 6.604552 4.507133 4.000563 3.130013 12 C 6.900941 6.808783 3.006545 4.229861 3.724815 13 C 4.674239 6.144631 2.759645 2.414697 2.475887 14 C 3.357897 4.912766 2.962236 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484955 2.961187 16 C 3.610639 2.337243 3.599311 2.811522 3.198948 17 C 4.724773 1.343901 3.985051 4.132021 4.411710 18 C 5.649975 2.403536 3.559962 5.048459 5.356451 19 C 5.836474 3.577123 2.341170 4.852806 5.129207 20 C 5.127276 4.059246 1.353998 3.791950 4.069809 21 C 2.869963 4.870407 3.254755 2.401532 3.216551 22 C 1.744046 5.042409 4.680724 2.908288 3.875455 23 C 1.715336 6.066321 7.074343 4.513444 5.440216 24 C 2.543733 6.207678 6.672917 4.945029 5.919850 25 C 3.989908 7.229144 7.722870 6.399290 7.376658 26 C 4.707320 8.081459 9.056287 7.371528 8.335280 27 C 6.081133 9.169055 10.097943 8.701893 9.672218 28 C 6.768956 9.491037 9.988754 9.169087 10.147505 29 C 6.299566 8.783826 8.803221 8.416188 9.385195 30 C 4.983998 7.642694 7.592663 7.032630 8.001062 31 C 8.198772 10.749510 11.244590 10.595278 11.573606 32 H 7.348954 6.905353 5.481834 4.582766 3.631181 33 H 7.407195 7.256813 2.725770 4.921046 4.569544 34 H 3.018607 2.587638 4.476117 2.442739 2.842222 35 H 6.285871 2.669510 4.491255 6.025092 6.380959 36 H 3.735088 5.614763 3.055813 3.328113 4.062448 37 H 2.445280 6.678290 8.109891 5.281858 6.153194 38 H 4.433348 8.068207 9.393082 7.233362 8.164779 39 H 6.777824 9.914645 11.110773 9.496984 10.454730 40 H 7.123268 9.274665 8.944605 9.028393 9.979597 41 H 4.916996 7.244280 6.670721 6.577834 7.518985 42 H 5.272416 6.494232 2.225721 3.351859 3.511360 43 H 4.670722 6.973355 3.800989 2.603776 2.692839 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355037 0.000000 9 N 8.202645 6.631718 6.149769 0.000000 10 N 15.705003 14.236688 13.662886 7.611600 0.000000 11 C 1.353432 1.319210 2.091392 7.834765 15.436152 12 C 1.320615 2.198035 1.340119 7.204238 14.605616 13 C 3.609086 2.433097 1.453518 4.888177 12.315457 14 C 4.484007 2.892869 2.443152 3.775324 11.368030 15 C 4.972783 3.805760 3.318902 3.609994 10.981112 16 C 5.597739 4.305515 4.239015 4.034925 11.145308 17 C 6.194036 5.264363 5.171957 4.840979 11.401303 18 C 6.469048 5.932625 5.542190 5.118248 11.272082 19 C 5.715793 5.420846 4.766319 5.066557 11.466064 20 C 4.815662 4.329881 3.560364 4.530875 11.476763 21 C 5.798746 4.358202 3.772313 2.408735 9.944349 22 C 7.093830 5.403575 5.045648 1.298928 8.870310 23 C 9.187228 7.245566 7.168488 2.302758 7.767648 24 C 9.313155 7.569955 7.251335 1.377527 6.860949 25 C 10.645091 8.982920 8.578011 2.458231 5.386504 26 C 11.820494 10.043446 9.749978 3.742853 4.826563 27 C 13.055957 11.343387 10.981334 4.878061 3.505847 28 C 13.238237 11.693912 11.181094 5.072015 2.591289 29 C 12.208332 10.805618 10.183190 4.219052 3.506930 30 C 10.880795 9.433900 8.845019 2.834873 4.828224 31 C 14.597870 13.098616 12.548918 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594062 16.202756 33 H 2.148282 3.227062 2.129413 7.348752 14.523535 34 H 5.899914 4.285012 4.496693 4.121340 11.230621 35 H 7.507768 7.015437 6.624478 5.558401 11.031455 36 H 6.055546 4.902420 4.049969 2.562281 9.697844 37 H 10.039430 8.014989 8.054926 3.345665 7.735857 38 H 11.859088 9.958336 9.807044 4.102720 5.627154 39 H 13.963722 12.180904 11.888043 5.843205 3.487288 40 H 12.528790 11.279676 10.551744 4.847799 3.489255 41 H 10.106167 8.806823 8.110770 2.455357 5.645454 42 H 3.933639 3.308713 2.067981 4.952650 12.117695 43 H 4.151310 2.776763 2.082977 5.066574 12.358663 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539346 0.000000 14 C 4.072800 3.612200 1.516171 0.000000 15 C 4.731652 4.148063 2.692723 1.563602 0.000000 16 C 5.132433 5.062414 3.899585 2.590132 1.480741 17 C 5.867298 5.754838 4.988121 3.820769 2.452039 18 C 6.439235 5.894798 5.303420 4.366665 2.817584 19 C 5.903415 4.977918 4.498849 3.876074 2.431468 20 C 4.958835 3.928391 3.173278 2.670066 1.470810 21 C 5.506199 4.804836 2.594685 1.469092 1.578584 22 C 6.625657 6.179689 3.870167 2.618190 2.687877 23 C 8.501737 8.398495 6.064312 4.790499 4.901874 24 C 8.810603 8.385146 6.021594 4.834085 4.744956 25 C 10.213666 9.657651 7.296272 6.185331 5.978905 26 C 11.294006 10.883968 8.493423 7.339852 7.189638 27 C 12.587101 12.074280 9.690170 8.585297 8.363754 28 C 12.906619 12.178423 9.852170 8.844090 8.515865 29 C 11.981612 11.103531 8.848218 7.919875 7.528627 30 C 10.617393 9.800571 7.522718 6.552117 6.202376 31 C 14.303601 13.513957 11.208098 10.236552 9.871995 32 H 1.080547 3.136106 4.464358 4.894638 5.513924 33 H 3.149958 1.079869 2.880972 4.053460 4.430302 34 H 5.197542 5.479526 4.174302 2.767262 2.220008 35 H 7.500982 6.944290 6.341647 5.369187 3.808623 36 H 5.981096 4.911004 2.752456 2.177437 2.208696 37 H 9.265880 9.315649 7.002900 5.730056 5.880671 38 H 11.218142 11.004274 8.612820 7.405095 7.358841 39 H 13.434723 13.015325 10.614181 9.482877 9.297290 40 H 12.413078 11.377939 9.217057 8.392188 7.929573 41 H 9.946224 8.985015 6.792036 5.917242 5.504212 42 H 4.147775 2.668033 1.085340 2.173875 2.900695 43 H 3.891908 3.181905 1.092883 2.117785 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738556 4.072446 3.649122 2.647986 22 C 3.121589 4.174626 4.698648 4.621206 3.882738 23 C 4.785877 5.661887 6.402815 6.682496 6.159556 24 C 4.870203 5.629374 6.069191 6.227916 5.781362 25 C 6.118854 6.704853 6.957888 7.136199 6.837804 26 C 7.170624 7.730388 8.093498 8.394558 8.130035 27 C 8.376547 8.835340 9.065443 9.361849 9.187214 28 C 8.673017 9.045939 9.053612 9.244684 9.142631 29 C 7.833430 8.193702 8.059722 8.123967 8.020979 30 C 6.530067 6.990692 6.953437 6.993837 6.790569 31 C 10.033601 10.335264 10.259522 10.452757 10.419138 32 H 5.683699 6.352563 7.050768 6.664094 5.818001 33 H 5.512105 6.108368 5.997784 4.906487 3.912817 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185493 1.088432 2.159376 3.324211 36 H 3.479081 4.392223 4.390451 3.713421 2.720270 37 H 5.619678 6.445038 7.273496 7.654803 7.171867 38 H 7.207196 7.828790 8.374118 8.754056 8.438618 39 H 9.225946 9.677931 9.978889 10.341409 10.175397 40 H 8.335938 8.617587 8.306635 8.277498 8.240811 41 H 5.999326 6.448204 6.267789 6.160481 5.941982 42 H 4.300916 5.232548 5.251338 4.240193 2.941509 43 H 4.683035 5.874431 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761969 2.419841 30 C 5.118055 4.127548 3.772730 2.484095 1.398463 31 C 8.821908 7.723103 6.623068 5.703596 4.229146 32 H 6.338135 7.345650 9.049409 9.481286 10.915269 33 H 5.014022 6.460820 8.788446 8.611793 9.788551 34 H 2.958758 3.085238 4.333418 4.716010 6.054134 35 H 4.906556 5.345614 6.812936 6.394501 7.102567 36 H 1.084779 2.124170 4.474048 3.904579 4.934756 37 H 4.931789 3.482919 1.079508 2.208318 2.944533 38 H 6.307116 4.853245 2.725609 2.737188 2.160209 39 H 8.228351 6.870164 5.066406 4.650823 3.402214 40 H 6.929787 6.143200 5.894756 4.629098 3.402293 41 H 4.454518 3.723687 4.037669 2.672580 2.142901 42 H 2.760803 4.149635 6.477904 6.206921 7.349207 43 H 3.054662 4.068440 6.032763 6.077629 7.347057 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929151 13.251448 13.649172 12.782020 11.406994 33 H 11.075730 12.195979 12.177655 11.026455 9.778877 34 H 6.963805 8.241670 8.708381 8.008078 6.685963 35 H 8.175035 9.033732 8.953232 7.990105 7.009755 36 H 6.265386 7.323536 7.298478 6.198983 4.910449 37 H 2.912972 4.248714 5.290388 5.314744 4.315657 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628840 9.735920 9.743110 8.636419 7.371651 43 H 8.471545 9.675074 9.898410 8.962349 7.650801 31 32 33 34 35 31 C 0.000000 32 H 15.060609 0.000000 33 H 13.464594 4.165145 0.000000 34 H 10.099729 5.614544 6.077598 0.000000 35 H 10.073744 8.081526 6.992015 4.187408 0.000000 36 H 8.612408 6.909135 4.890153 3.967738 5.156859 37 H 6.630017 9.733930 9.761046 5.041213 7.628321 38 H 4.579614 11.774440 11.296511 6.840707 8.508233 39 H 2.672858 14.056270 13.178037 9.011516 9.923186 40 H 2.673562 13.262164 11.200357 8.629491 8.180836 41 H 4.594748 10.787897 8.888989 6.301339 6.373138 42 H 11.045034 5.197812 2.576430 4.786306 6.235074 43 H 11.252548 4.795474 3.548605 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629264 2.244674 0.000000 39 H 8.327366 4.695985 2.451710 0.000000 40 H 6.507723 6.336552 4.950243 4.296533 0.000000 41 H 4.091375 4.788406 4.289005 4.949190 2.476574 42 H 2.498787 7.480619 8.879455 10.712807 8.882883 43 H 3.189331 6.905935 8.536070 10.559332 9.376637 41 42 43 41 H 0.000000 42 H 6.533334 0.000000 43 H 6.995615 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194851 0.0637210 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8971072949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000047 -0.000026 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2560 1409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2492 838. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001121 0.000000186 -0.000000465 2 9 0.000000587 0.000001984 -0.000000430 3 9 0.000001422 -0.000000261 0.000000514 4 8 -0.000000643 -0.000000067 -0.000000150 5 1 -0.000000517 -0.000000054 -0.000000222 6 7 0.000000749 -0.000000477 0.000000559 7 7 -0.000000056 -0.000000390 0.000000046 8 7 0.000000499 -0.000000622 0.000000431 9 7 -0.000000234 -0.000000176 0.000000009 10 7 -0.000000460 -0.000000097 0.000000234 11 6 0.000000196 -0.000000220 0.000000022 12 6 0.000000682 -0.000000594 0.000000352 13 6 0.000000143 -0.000000809 0.000000311 14 6 -0.000000001 -0.000000159 0.000000216 15 6 0.000000385 0.000000093 0.000000059 16 6 0.000000368 0.000000865 -0.000000183 17 6 0.000000699 0.000001316 -0.000000168 18 6 0.000001347 0.000001331 0.000000101 19 6 0.000001580 0.000000702 0.000000318 20 6 0.000001098 0.000000189 0.000000462 21 6 0.000000176 -0.000000273 0.000000153 22 6 -0.000000341 -0.000000134 -0.000000149 23 6 -0.000001270 0.000000149 -0.000000456 24 6 -0.000000691 -0.000000058 -0.000000241 25 6 -0.000000677 -0.000000114 -0.000000234 26 6 -0.000001140 0.000000058 -0.000000424 27 6 -0.000001079 -0.000000056 -0.000000435 28 6 -0.000000495 -0.000000108 -0.000000137 29 6 -0.000000036 -0.000000295 -0.000000002 30 6 -0.000000121 -0.000000177 0.000000045 31 6 -0.000000459 -0.000000346 -0.000000370 32 1 -0.000000010 0.000000005 -0.000000000 33 1 0.000001225 -0.000000975 0.000000751 34 1 -0.000000160 0.000000972 -0.000000390 35 1 0.000001574 0.000001592 0.000000085 36 1 0.000000385 -0.000000615 0.000000333 37 1 -0.000001608 0.000000334 -0.000000687 38 1 -0.000001528 0.000000258 -0.000000631 39 1 -0.000001422 0.000000149 -0.000000560 40 1 0.000000356 -0.000000448 0.000000279 41 1 0.000000221 -0.000000391 0.000000218 42 1 0.000000630 -0.000001062 0.000000538 43 1 -0.000000250 -0.000001205 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000647 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 0.000000047 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities 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= -1.86D-11 DEPred=-1.63D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.54278777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54937108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12795 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 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2.10005 A44 2.18873 0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 -0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 A50 2.19534 0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 -0.00000 0.00000 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-0.00000 -0.00000 -2.56471 D41 2.45216 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07119 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 0.00000 0.00000 -0.00001 -0.00001 0.29111 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30471 -0.00000 0.00000 -0.00001 -0.00001 2.30470 D52 -0.82277 -0.00000 0.00000 -0.00001 -0.00001 -0.82278 D53 0.05474 0.00000 0.00000 0.00001 0.00001 0.05474 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49651 0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50364 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 -0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 -0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92504 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 -0.00000 0.00000 -0.00000 -0.00000 2.75119 D74 -0.24384 0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10409 -0.00000 0.00000 -0.00001 -0.00001 -0.10410 D76 3.01147 -0.00000 0.00000 -0.00002 -0.00002 3.01145 D77 1.23211 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-0.00000 -0.00023 D96 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14016 -0.00000 0.00000 -0.00001 -0.00001 3.14015 D100 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D104 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000038 0.000004 NO Predicted change in Energy=-2.115065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709331 5.285939 7.306051 2 9 0 -1.132020 7.888738 3.767500 3 9 0 3.824105 9.716032 3.925534 4 8 0 3.137207 5.681922 4.877145 5 1 0 3.382483 5.430044 3.960833 6 7 0 5.340646 7.387226 0.975001 7 7 0 4.515226 5.989804 2.530339 8 7 0 5.004578 7.109614 3.115732 9 7 0 2.011228 7.549460 8.469799 10 7 0 -0.426725 9.364333 15.448272 11 6 0 4.736996 6.207074 1.248182 12 6 0 5.486753 7.928408 2.170744 13 6 0 4.929780 7.268113 4.558645 14 6 0 3.523755 6.994321 5.055543 15 6 0 2.376763 8.047389 4.913036 16 6 0 1.038655 7.524812 4.553904 17 6 0 0.082877 8.355044 4.103140 18 6 0 0.275915 9.786739 4.206018 19 6 0 1.551902 10.216165 4.186369 20 6 0 2.586345 9.399773 4.374135 21 6 0 3.027476 7.622833 6.287173 22 6 0 2.277758 6.933952 7.357448 23 6 0 1.070691 5.488967 8.885068 24 6 0 1.324046 6.746133 9.352991 25 6 0 0.940342 7.292941 10.667593 26 6 0 0.255289 6.518284 11.610229 27 6 0 -0.098489 7.045816 12.839114 28 6 0 0.231090 8.369214 13.147881 29 6 0 0.915513 9.152968 12.215274 30 6 0 1.264276 8.615012 10.988364 31 6 0 -0.132998 8.920114 14.420716 32 1 0 4.453412 5.489533 0.491678 33 1 0 5.923028 8.890440 2.394964 34 1 0 0.834131 6.469425 4.670646 35 1 0 -0.580781 10.405283 4.467092 36 1 0 3.631548 8.428671 6.690246 37 1 0 0.555339 4.676031 9.373829 38 1 0 -0.007078 5.490405 11.388537 39 1 0 -0.628986 6.437817 13.562595 40 1 0 1.170715 10.178733 12.454974 41 1 0 1.794266 9.215662 10.260185 42 1 0 5.267051 8.269182 4.807788 43 1 0 5.591561 6.537627 5.030692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231556 0.000000 3 F 5.960359 5.284616 0.000000 4 O 2.845209 4.932307 4.201361 0.000000 5 H 3.743085 5.144249 4.308825 0.981443 0.000000 6 N 7.595001 7.067176 4.053256 4.794781 4.071873 7 N 5.583538 6.085056 4.038440 2.738837 1.908599 8 N 5.634111 6.220102 2.973670 2.937338 2.483212 9 N 2.563002 5.666281 5.350785 4.202701 5.167498 10 N 9.353705 11.794713 12.286852 11.747787 12.725956 11 C 6.834692 6.604567 4.507147 4.000560 3.130009 12 C 6.900937 6.808771 3.006541 4.229855 3.724807 13 C 4.674242 6.144632 2.759647 2.414697 2.475884 14 C 3.357899 4.912767 2.962236 1.379723 1.914500 15 C 3.714510 3.694453 2.419573 2.484954 2.961192 16 C 3.610633 2.337243 3.599310 2.811521 3.198956 17 C 4.724764 1.343901 3.985050 4.132021 4.411720 18 C 5.649963 2.403536 3.559962 5.048458 5.356461 19 C 5.836465 3.577123 2.341170 4.852806 5.129215 20 C 5.127271 4.059246 1.353999 3.791950 4.069816 21 C 2.869963 4.870407 3.254756 2.401532 3.216552 22 C 1.744046 5.042413 4.680726 2.908288 3.875455 23 C 1.715336 6.066328 7.074345 4.513443 5.440216 24 C 2.543733 6.207698 6.672922 4.945027 5.919850 25 C 3.989908 7.229173 7.722876 6.399288 7.376657 26 C 4.707320 8.081532 9.056300 7.371524 8.335278 27 C 6.081133 9.169127 10.097956 8.701890 9.672216 28 C 6.768956 9.491073 9.988762 9.169086 10.147505 29 C 6.299566 8.783823 8.803223 8.416188 9.385195 30 C 4.983998 7.642682 7.592663 7.032630 8.001063 31 C 8.198772 10.749548 11.244598 10.595276 11.573606 32 H 7.348952 6.905378 5.481851 4.582764 3.631179 33 H 7.407189 7.256788 2.725752 4.921038 4.569536 34 H 3.018605 2.587638 4.476114 2.442737 2.842226 35 H 6.285856 2.669512 4.491255 6.025091 6.380969 36 H 3.735090 5.614762 3.055815 3.328113 4.062449 37 H 2.445280 6.678292 8.109893 5.281858 6.153195 38 H 4.433347 8.068315 9.393099 7.233356 8.164776 39 H 6.777824 9.914741 11.110790 9.496980 10.454727 40 H 7.123268 9.274635 8.944602 9.028394 9.979599 41 H 4.916996 7.244228 6.670713 6.577836 7.518988 42 H 5.272421 6.494232 2.225722 3.351859 3.511358 43 H 4.670726 6.973356 3.800991 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631721 6.149768 0.000000 10 N 15.705002 14.236690 13.662882 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436154 12 C 1.320615 2.198035 1.340119 7.204233 14.605611 13 C 3.609086 2.433097 1.453518 4.888172 12.315448 14 C 4.484004 2.892875 2.443153 3.775323 11.368028 15 C 4.972780 3.805776 3.318906 3.610002 10.981124 16 C 5.597732 4.305533 4.239018 4.034940 11.145332 17 C 6.194034 5.264388 5.171964 4.840994 11.401333 18 C 6.469052 5.932654 5.542200 5.118258 11.272108 19 C 5.715799 5.420872 4.766329 5.066564 11.466082 20 C 4.815665 4.329903 3.560373 4.530881 11.476775 21 C 5.798744 4.358209 3.772315 2.408734 9.944349 22 C 7.093826 5.403579 5.045648 1.298928 8.870311 23 C 9.187223 7.245568 7.168487 2.302758 7.767649 24 C 9.313151 7.569957 7.251333 1.377527 6.860949 25 C 10.645088 8.982921 8.578009 2.458231 5.386504 26 C 11.820490 10.043443 9.749969 3.742852 4.826564 27 C 13.055954 11.343385 10.981326 4.878061 3.505847 28 C 13.238235 11.693914 11.181091 5.072015 2.591290 29 C 12.208332 10.805624 10.183192 4.219053 3.506930 30 C 10.880794 9.433906 8.845022 2.834873 4.828224 31 C 14.597869 13.098617 12.548914 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348744 14.523526 34 H 5.899900 4.285022 4.496691 4.121359 11.230649 35 H 7.507773 7.015465 6.624488 5.558408 11.031484 36 H 6.055546 4.902427 4.049971 2.562277 9.697839 37 H 10.039424 8.014990 8.054926 3.345665 7.735857 38 H 11.859082 9.958329 9.807030 4.102719 5.627154 39 H 13.963717 12.180899 11.888031 5.843205 3.487289 40 H 12.528791 11.279684 10.551750 4.847799 3.489255 41 H 10.106168 8.806833 8.110780 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952646 12.117687 43 H 4.151314 2.776756 2.082976 5.066562 12.358641 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612194 1.516171 0.000000 15 C 4.731661 4.148056 2.692723 1.563602 0.000000 16 C 5.132442 5.062403 3.899586 2.590132 1.480741 17 C 5.867315 5.754828 4.988123 3.820769 2.452039 18 C 6.439258 5.894792 5.303422 4.366664 2.817584 19 C 5.903438 4.977915 4.498850 3.876073 2.431467 20 C 4.958851 3.928386 3.173279 2.670066 1.470810 21 C 5.506202 4.804832 2.594685 1.469092 1.578584 22 C 6.625658 6.179684 3.870166 2.618190 2.687879 23 C 8.501735 8.398490 6.064311 4.790499 4.901876 24 C 8.810604 8.385140 6.021589 4.834085 4.744963 25 C 10.213667 9.657646 7.296264 6.185330 5.978915 26 C 11.294006 10.883958 8.493405 7.339849 7.189659 27 C 12.587101 12.074271 9.690153 8.585295 8.363775 28 C 12.906622 12.178418 9.852161 8.844089 8.515876 29 C 11.981616 11.103530 8.848219 7.919875 7.528627 30 C 10.617396 9.800570 7.522721 6.552118 6.202373 31 C 14.303604 13.513952 11.208089 10.236551 9.872007 32 H 1.080547 3.136106 4.464358 4.894641 5.513937 33 H 3.149958 1.079869 2.880973 4.053451 4.430285 34 H 5.197542 5.479510 4.174301 2.767262 2.220008 35 H 7.501006 6.944285 6.341647 5.369185 3.808621 36 H 5.981100 4.911002 2.752457 2.177437 2.208696 37 H 9.265877 9.315644 7.002900 5.730057 5.880672 38 H 11.218140 11.004261 8.612795 7.405090 7.358871 39 H 13.434722 13.015314 10.614159 9.482873 9.297317 40 H 12.413083 11.377941 9.217064 8.392190 7.929565 41 H 9.946229 8.985018 6.792050 5.917245 5.504195 42 H 4.147776 2.668033 1.085340 2.173876 2.900696 43 H 3.891905 3.181911 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639932 3.738556 4.072443 3.649119 2.647985 22 C 3.121594 4.174629 4.698647 4.621205 3.882738 23 C 4.785883 5.661891 6.402814 6.682495 6.159556 24 C 4.870218 5.629389 6.069200 6.227922 5.781367 25 C 6.118874 6.704875 6.957905 7.136211 6.837813 26 C 7.170668 7.730446 8.093551 8.394595 8.130059 27 C 8.376589 8.835396 9.065495 9.361886 9.187237 28 C 8.673039 9.045967 9.053635 9.244700 9.142642 29 C 7.833431 8.193697 8.059710 8.123958 8.020975 30 C 6.530062 6.990679 6.953418 6.993823 6.790563 31 C 10.033624 10.335293 10.259547 10.452774 10.419150 32 H 5.683714 6.352589 7.050800 6.664124 5.818022 33 H 5.512084 6.108345 5.997763 4.906468 3.912799 34 H 1.081342 2.107606 3.395888 3.845488 3.427114 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713416 2.720267 37 H 5.619681 6.445038 7.273492 7.654800 7.171866 38 H 7.207259 7.828874 8.374196 8.754111 8.438652 39 H 9.226001 9.678006 9.978961 10.341460 10.175428 40 H 8.335924 8.617561 8.306600 8.277471 8.240797 41 H 5.999297 6.448157 6.267732 6.160437 5.941958 42 H 4.300916 5.232548 5.251338 4.240193 2.941509 43 H 4.683035 5.874433 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507844 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306976 5.212708 4.269676 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338140 7.345653 9.049409 9.481289 10.915273 33 H 5.014015 6.460812 8.788439 8.611785 9.788543 34 H 2.958762 3.085247 4.333430 4.716030 6.054159 35 H 4.906551 5.345609 6.812932 6.394509 7.102584 36 H 1.084779 2.124169 4.474048 3.904576 4.934751 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760805 4.149636 6.477905 6.206918 7.349202 43 H 3.054660 4.068435 6.032758 6.077617 7.347040 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251452 13.649177 12.782025 11.406999 33 H 11.075717 12.195966 12.177647 11.026451 9.778873 34 H 6.963854 8.241716 8.708409 8.008086 6.685966 35 H 8.175095 9.033791 8.953257 7.990088 7.009729 36 H 6.265376 7.323527 7.298473 6.198983 4.910451 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144414 1.082550 42 H 8.628824 9.735905 9.743103 8.636423 7.371657 43 H 8.471510 9.675039 9.898390 8.962346 7.650803 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464585 4.165145 0.000000 34 H 10.099757 5.614548 6.077575 0.000000 35 H 10.073771 8.081560 6.991995 4.187408 0.000000 36 H 8.612404 6.909141 4.890149 3.967742 5.156852 37 H 6.630016 9.733928 9.761039 5.041222 7.628313 38 H 4.579614 11.774443 11.296494 6.840774 8.508324 39 H 2.672859 14.056275 13.178021 9.011574 9.923270 40 H 2.673562 13.262169 11.200356 8.629486 8.180790 41 H 4.594748 10.787902 8.888991 6.301320 6.373066 42 H 11.045027 5.197813 2.576430 4.786305 6.235073 43 H 11.252527 4.795469 3.548615 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629250 2.244676 0.000000 39 H 8.327355 4.695985 2.451711 0.000000 40 H 6.507727 6.336550 4.950243 4.296534 0.000000 41 H 4.091385 4.788405 4.289005 4.949190 2.476574 42 H 2.498790 7.480621 8.879432 10.712786 8.882894 43 H 3.189329 6.905933 8.536020 10.559287 9.376646 41 42 43 41 H 0.000000 42 H 6.533352 0.000000 43 H 6.995636 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194841 0.0637209 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8964383398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000071 0.000048 -0.000033 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3111 2928. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001021 0.000000177 -0.000000406 2 9 0.000000610 0.000002001 -0.000000413 3 9 0.000001355 -0.000000256 0.000000627 4 8 -0.000000532 -0.000000156 -0.000000100 5 1 -0.000000535 -0.000000026 -0.000000216 6 7 0.000000719 -0.000000414 0.000000517 7 7 -0.000000147 -0.000000351 0.000000125 8 7 0.000000205 -0.000000620 0.000000230 9 7 -0.000000226 -0.000000176 -0.000000107 10 7 -0.000000454 -0.000000189 0.000000016 11 6 0.000000273 -0.000000182 0.000000142 12 6 0.000000887 -0.000000724 0.000000457 13 6 0.000000295 -0.000000890 0.000000309 14 6 0.000000005 -0.000000313 0.000000067 15 6 0.000000529 0.000000286 0.000000055 16 6 0.000000300 0.000000875 -0.000000162 17 6 0.000000673 0.000001317 -0.000000150 18 6 0.000001300 0.000001267 0.000000094 19 6 0.000001683 0.000000629 0.000000422 20 6 0.000001121 0.000000248 0.000000243 21 6 0.000000038 -0.000000250 0.000000120 22 6 -0.000000353 -0.000000090 -0.000000064 23 6 -0.000001229 0.000000105 -0.000000459 24 6 -0.000000728 -0.000000056 -0.000000274 25 6 -0.000000668 -0.000000094 -0.000000227 26 6 -0.000001171 0.000000073 -0.000000370 27 6 -0.000001055 -0.000000001 -0.000000448 28 6 -0.000000520 -0.000000132 -0.000000174 29 6 -0.000000054 -0.000000352 0.000000044 30 6 -0.000000100 -0.000000158 0.000000091 31 6 -0.000000425 -0.000000255 -0.000000199 32 1 -0.000000036 0.000000023 -0.000000004 33 1 0.000001195 -0.000000939 0.000000724 34 1 -0.000000189 0.000000948 -0.000000333 35 1 0.000001549 0.000001632 0.000000036 36 1 0.000000408 -0.000000652 0.000000331 37 1 -0.000001645 0.000000321 -0.000000695 38 1 -0.000001571 0.000000233 -0.000000650 39 1 -0.000001449 0.000000155 -0.000000585 40 1 0.000000368 -0.000000441 0.000000277 41 1 0.000000241 -0.000000380 0.000000220 42 1 0.000000576 -0.000001008 0.000000558 43 1 -0.000000220 -0.000001188 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000026 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities 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= 4.37D-11 DEPred=-2.12D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.14621476D-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= 1.54937110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 -0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 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2.57974 R35 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 -0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 -0.00000 -0.00000 2.12796 A25 2.10688 0.00000 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0.00000 2.10110 A63 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13853 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 0.00000 0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29111 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 -0.00000 -0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 -0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10410 -0.00000 0.00000 0.00000 0.00000 -0.10410 D76 3.01145 -0.00000 0.00000 0.00000 0.00000 3.01146 D77 1.23210 0.00000 0.00000 0.00000 0.00000 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3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D97 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.845927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709342 5.285936 7.306055 2 9 0 -1.132022 7.888731 3.767508 3 9 0 3.824103 9.716032 3.925534 4 8 0 3.137212 5.681921 4.877147 5 1 0 3.382484 5.430045 3.960833 6 7 0 5.340645 7.387229 0.974999 7 7 0 4.515221 5.989809 2.530336 8 7 0 5.004576 7.109618 3.115730 9 7 0 2.011229 7.549461 8.469799 10 7 0 -0.426728 9.364334 15.448270 11 6 0 4.736992 6.207079 1.248179 12 6 0 5.486754 7.928410 2.170742 13 6 0 4.929780 7.268116 4.558643 14 6 0 3.523757 6.994321 5.055543 15 6 0 2.376763 8.047387 4.913037 16 6 0 1.038655 7.524808 4.553909 17 6 0 0.082875 8.355038 4.103145 18 6 0 0.275912 9.786734 4.206019 19 6 0 1.551899 10.216162 4.186369 20 6 0 2.586343 9.399771 4.374135 21 6 0 3.027479 7.622833 6.287173 22 6 0 2.277762 6.933951 7.357449 23 6 0 1.070698 5.488965 8.885071 24 6 0 1.324048 6.746133 9.352991 25 6 0 0.940342 7.292942 10.667592 26 6 0 0.255275 6.518289 11.610222 27 6 0 -0.098503 7.045822 12.839107 28 6 0 0.231088 8.369215 13.147880 29 6 0 0.915523 9.152965 12.215278 30 6 0 1.264288 8.615009 10.988369 31 6 0 -0.133000 8.920116 14.420714 32 1 0 4.453407 5.489539 0.491676 33 1 0 5.923031 8.890441 2.394962 34 1 0 0.834132 6.469422 4.670654 35 1 0 -0.580784 10.405278 4.467091 36 1 0 3.631551 8.428672 6.690245 37 1 0 0.555350 4.676028 9.373833 38 1 0 -0.007103 5.490414 11.388526 39 1 0 -0.629010 6.437827 13.562583 40 1 0 1.170735 10.178727 12.454982 41 1 0 1.794288 9.215656 10.260194 42 1 0 5.267050 8.269185 4.807786 43 1 0 5.591564 6.537630 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231558 0.000000 3 F 5.960359 5.284617 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144247 4.308823 0.981443 0.000000 6 N 7.595002 7.067180 4.053256 4.794784 4.071875 7 N 5.583537 6.085052 4.038436 2.738836 1.908599 8 N 5.634111 6.220102 2.973667 2.937338 2.483213 9 N 2.563002 5.666275 5.350783 4.202701 5.167498 10 N 9.353705 11.794704 12.286851 11.747787 12.725956 11 C 6.834693 6.604567 4.507144 4.000561 3.130010 12 C 6.900938 6.808776 3.006543 4.229857 3.724809 13 C 4.674241 6.144632 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714511 3.694453 2.419573 2.484954 2.961190 16 C 3.610634 2.337243 3.599311 2.811522 3.198954 17 C 4.724766 1.343901 3.985051 4.132022 4.411718 18 C 5.649967 2.403536 3.559962 5.048459 5.356459 19 C 5.836467 3.577123 2.341170 4.852806 5.129213 20 C 5.127272 4.059246 1.353999 3.791950 4.069814 21 C 2.869963 4.870407 3.254755 2.401532 3.216552 22 C 1.744046 5.042411 4.680725 2.908288 3.875455 23 C 1.715336 6.066326 7.074344 4.513443 5.440216 24 C 2.543732 6.207691 6.672920 4.945027 5.919849 25 C 3.989908 7.229165 7.722875 6.399288 7.376657 26 C 4.707320 8.081514 9.056297 7.371525 8.335278 27 C 6.081132 9.169110 10.097952 8.701890 9.672216 28 C 6.768956 9.491064 9.988760 9.169086 10.147505 29 C 6.299566 8.783823 8.803222 8.416188 9.385195 30 C 4.983998 7.642683 7.592663 7.032630 8.001063 31 C 8.198772 10.749540 11.244596 10.595276 11.573605 32 H 7.348953 6.905376 5.481848 4.582765 3.631180 33 H 7.407190 7.256796 2.725757 4.921040 4.569538 34 H 3.018604 2.587638 4.476116 2.442739 2.842226 35 H 6.285861 2.669511 4.491255 6.025092 6.380967 36 H 3.735089 5.614762 3.055814 3.328113 4.062448 37 H 2.445280 6.678291 8.109892 5.281858 6.153194 38 H 4.433347 8.068289 9.393095 7.233357 8.164776 39 H 6.777824 9.914718 11.110786 9.496980 10.454727 40 H 7.123268 9.274642 8.944603 9.028393 9.979598 41 H 4.916996 7.244238 6.670715 6.577836 7.518987 42 H 5.272419 6.494232 2.225721 3.351859 3.511358 43 H 4.670725 6.973357 3.800990 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631720 6.149768 0.000000 10 N 15.705003 14.236689 13.662883 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436154 12 C 1.320615 2.198035 1.340119 7.204235 14.605613 13 C 3.609086 2.433097 1.453518 4.888173 12.315450 14 C 4.484005 2.892874 2.443153 3.775323 11.368029 15 C 4.972781 3.805771 3.318904 3.610000 10.981122 16 C 5.597736 4.305529 4.239018 4.034935 11.145327 17 C 6.194037 5.264383 5.171962 4.840989 11.401327 18 C 6.469052 5.932647 5.542197 5.118255 11.272105 19 C 5.715799 5.420866 4.766326 5.066562 11.466080 20 C 4.815665 4.329897 3.560370 4.530880 11.476774 21 C 5.798745 4.358207 3.772315 2.408734 9.944349 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245567 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251333 1.377527 6.860949 25 C 10.645090 8.982921 8.578009 2.458231 5.386504 26 C 11.820491 10.043444 9.749971 3.742852 4.826564 27 C 13.055955 11.343385 10.981328 4.878061 3.505847 28 C 13.238236 11.693913 11.181091 5.072015 2.591290 29 C 12.208333 10.805623 10.183192 4.219053 3.506930 30 C 10.880795 9.433905 8.845021 2.834874 4.828224 31 C 14.597870 13.098617 12.548915 6.472233 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348746 14.523529 34 H 5.899907 4.285021 4.496693 4.121353 11.230641 35 H 7.507773 7.015458 6.624485 5.558407 11.031482 36 H 6.055546 4.902425 4.049970 2.562278 9.697840 37 H 10.039426 8.014989 8.054926 3.345665 7.735857 38 H 11.859083 9.958330 9.807033 4.102719 5.627154 39 H 13.963718 12.180900 11.888034 5.843205 3.487288 40 H 12.528792 11.279682 10.551749 4.847799 3.489255 41 H 10.106169 8.806831 8.110778 2.455358 5.645454 42 H 3.933640 3.308713 2.067981 4.952647 12.117688 43 H 4.151312 2.776758 2.082977 5.066565 12.358645 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731659 4.148058 2.692723 1.563602 0.000000 16 C 5.132442 5.062407 3.899586 2.590132 1.480741 17 C 5.867313 5.754832 4.988123 3.820769 2.452039 18 C 6.439253 5.894794 5.303421 4.366664 2.817584 19 C 5.903433 4.977916 4.498850 3.876074 2.431467 20 C 4.958848 3.928387 3.173278 2.670066 1.470810 21 C 5.506201 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790499 4.901875 24 C 8.810604 8.385142 6.021590 4.834085 4.744961 25 C 10.213667 9.657648 7.296266 6.185330 5.978913 26 C 11.294006 10.883961 8.493409 7.339850 7.189654 27 C 12.587101 12.074274 9.690157 8.585295 8.363771 28 C 12.906621 12.178419 9.852163 8.844089 8.515875 29 C 11.981616 11.103531 8.848218 7.919875 7.528628 30 C 10.617396 9.800571 7.522721 6.552118 6.202374 31 C 14.303603 13.513954 11.208091 10.236551 9.872005 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053454 4.430290 34 H 5.197545 5.479516 4.174302 2.767263 2.220008 35 H 7.501001 6.944286 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752456 2.177437 2.208696 37 H 9.265878 9.315646 7.002901 5.730057 5.880672 38 H 11.218140 11.004264 8.612801 7.405091 7.358864 39 H 13.434723 13.015317 10.614164 9.482874 9.297312 40 H 12.413082 11.377941 9.217063 8.392190 7.929568 41 H 9.946228 8.985018 6.792047 5.917245 5.504200 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121592 4.174627 4.698647 4.621205 3.882738 23 C 4.785881 5.661890 6.402815 6.682496 6.159556 24 C 4.870213 5.629385 6.069198 6.227921 5.781366 25 C 6.118869 6.704869 6.957902 7.136209 6.837811 26 C 7.170657 7.730432 8.093539 8.394587 8.130054 27 C 8.376579 8.835383 9.065484 9.361878 9.187232 28 C 8.673034 9.045961 9.053631 9.244697 9.142640 29 C 7.833430 8.193698 8.059714 8.123961 8.020977 30 C 6.530063 6.990682 6.953423 6.993827 6.790565 31 C 10.033619 10.335287 10.259544 10.452772 10.419149 32 H 5.683713 6.352585 7.050794 6.664118 5.818017 33 H 5.512090 6.108352 5.997769 4.906473 3.912803 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479082 4.392221 4.390447 3.713417 2.720268 37 H 5.619680 6.445037 7.273493 7.654801 7.171866 38 H 7.207243 7.828854 8.374178 8.754099 8.438644 39 H 9.225988 9.677989 9.978946 10.341449 10.175421 40 H 8.335928 8.617568 8.306609 8.277479 8.240802 41 H 5.999303 6.448167 6.267745 6.160448 5.941965 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102457 4.727505 3.025041 2.507844 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446219 6.306975 5.212708 4.269676 2.795215 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772730 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014017 6.460815 8.788441 8.611787 9.788545 34 H 2.958761 3.085243 4.333425 4.716023 6.054151 35 H 4.906553 5.345611 6.812934 6.394508 7.102582 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307114 4.853245 2.725609 2.737187 2.160209 39 H 8.228350 6.870164 5.066406 4.650823 3.402214 40 H 6.929788 6.143201 5.894756 4.629098 3.402293 41 H 4.454519 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477905 6.206919 7.349203 43 H 3.054661 4.068436 6.032760 6.077620 7.347044 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929154 13.251451 13.649176 12.782025 11.406998 33 H 11.075721 12.195970 12.177649 11.026453 9.778875 34 H 6.963840 8.241704 8.708400 8.008082 6.685963 35 H 8.175084 9.033781 8.953255 7.990095 7.009737 36 H 6.265379 7.323530 7.298475 6.198983 4.910450 37 H 2.912972 4.248714 5.290388 5.314743 4.315656 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628827 9.735908 9.743104 8.636422 7.371655 43 H 8.471518 9.675047 9.898394 8.962347 7.650803 31 32 33 34 35 31 C 0.000000 32 H 15.060614 0.000000 33 H 13.464588 4.165145 0.000000 34 H 10.099749 5.614551 6.077583 0.000000 35 H 10.073769 8.081553 6.992000 4.187408 0.000000 36 H 8.612405 6.909139 4.890150 3.967740 5.156854 37 H 6.630016 9.733929 9.761042 5.041218 7.628317 38 H 4.579614 11.774442 11.296498 6.840756 8.508305 39 H 2.672858 14.056274 13.178025 9.011559 9.923254 40 H 2.673562 13.262169 11.200358 8.629485 8.180804 41 H 4.594748 10.787901 8.888991 6.301322 6.373084 42 H 11.045028 5.197813 2.576430 4.786306 6.235073 43 H 11.252531 4.795470 3.548612 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629253 2.244675 0.000000 39 H 8.327357 4.695984 2.451711 0.000000 40 H 6.507726 6.336551 4.950243 4.296534 0.000000 41 H 4.091383 4.788405 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879437 10.712790 8.882891 43 H 3.189329 6.905934 8.536031 10.559296 9.376644 41 42 43 41 H 0.000000 42 H 6.533348 0.000000 43 H 6.995632 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194843 0.0637209 0.0615853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965901726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000015 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1677 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2024 748. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001097 0.000000113 -0.000000457 2 9 0.000000563 0.000001946 -0.000000419 3 9 0.000001312 -0.000000279 0.000000547 4 8 -0.000000582 -0.000000104 -0.000000229 5 1 -0.000000541 -0.000000071 -0.000000153 6 7 0.000000737 -0.000000468 0.000000369 7 7 -0.000000022 -0.000000302 0.000000071 8 7 0.000000318 -0.000000635 0.000000363 9 7 -0.000000223 -0.000000203 0.000000050 10 7 -0.000000427 -0.000000205 -0.000000029 11 6 0.000000147 -0.000000263 0.000000087 12 6 0.000000806 -0.000000685 0.000000601 13 6 0.000000190 -0.000000819 0.000000331 14 6 0.000000021 -0.000000273 0.000000103 15 6 0.000000445 0.000000175 0.000000163 16 6 0.000000322 0.000000866 -0.000000189 17 6 0.000000753 0.000001405 -0.000000196 18 6 0.000001345 0.000001286 0.000000065 19 6 0.000001490 0.000000681 0.000000317 20 6 0.000001249 0.000000305 0.000000411 21 6 0.000000123 -0.000000260 0.000000110 22 6 -0.000000382 -0.000000125 -0.000000098 23 6 -0.000001212 0.000000195 -0.000000475 24 6 -0.000000701 -0.000000011 -0.000000255 25 6 -0.000000647 -0.000000072 -0.000000214 26 6 -0.000001095 0.000000082 -0.000000481 27 6 -0.000001078 -0.000000078 -0.000000418 28 6 -0.000000514 -0.000000169 -0.000000213 29 6 -0.000000028 -0.000000230 -0.000000007 30 6 -0.000000140 -0.000000306 -0.000000000 31 6 -0.000000506 -0.000000173 0.000000001 32 1 -0.000000017 0.000000022 -0.000000019 33 1 0.000001201 -0.000000923 0.000000740 34 1 -0.000000173 0.000000937 -0.000000382 35 1 0.000001603 0.000001591 0.000000100 36 1 0.000000412 -0.000000606 0.000000350 37 1 -0.000001631 0.000000319 -0.000000711 38 1 -0.000001523 0.000000243 -0.000000620 39 1 -0.000001412 0.000000145 -0.000000542 40 1 0.000000324 -0.000000435 0.000000276 41 1 0.000000200 -0.000000366 0.000000206 42 1 0.000000604 -0.000001046 0.000000542 43 1 -0.000000213 -0.000001204 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000042 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities 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= -3.73D-11 DEPred=-1.85D-12 R= 2.02D+01 Trust test= 2.02D+01 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.15146702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54937109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 -0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 -0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 0.00000 0.00000 1.97056 A22 2.00791 0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 -0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 -0.00000 0.00000 -0.00000 -0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10307 A31 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 0.00000 0.00000 -0.00000 -0.00000 2.08195 A33 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A37 2.02700 -0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 0.00000 0.00000 -0.00000 -0.00000 2.13980 A41 2.05604 -0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 0.00000 0.00000 0.00000 2.18873 A45 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 -0.00000 0.00000 -0.00000 -0.00000 1.93889 A49 1.98901 -0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 -0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 -0.00000 0.00000 0.00000 0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A61 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A62 2.10110 0.00000 0.00000 -0.00000 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-0.00000 -2.56471 D41 2.45216 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 0.00000 0.00000 -0.00000 -0.00000 0.29111 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 0.00000 0.00000 0.00000 0.00000 -2.49650 D56 0.50365 0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 -0.00000 -0.00000 2.31571 D62 -0.03899 0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 -0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 0.00000 0.00000 0.00000 0.00000 -0.02097 D66 2.92505 -0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 0.00000 0.00000 0.00000 0.00000 0.49192 D70 -2.46397 0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 -0.00000 0.00000 -0.00000 -0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 -0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10410 0.00000 0.00000 -0.00000 -0.00000 -0.10410 D76 3.01146 -0.00000 0.00000 -0.00000 -0.00000 3.01145 D77 1.23210 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-0.00001 -0.00023 D96 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00001 -0.00001 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.904045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709309 5.285940 7.306041 2 9 0 -1.132011 7.888800 3.767502 3 9 0 3.824140 9.716029 3.925555 4 8 0 3.137186 5.681919 4.877136 5 1 0 3.382464 5.430040 3.960825 6 7 0 5.340636 7.387215 0.975000 7 7 0 4.515220 5.989787 2.530335 8 7 0 5.004576 7.109594 3.115731 9 7 0 2.011231 7.549452 8.469800 10 7 0 -0.426742 9.364335 15.448264 11 6 0 4.736986 6.207063 1.248178 12 6 0 5.486748 7.928391 2.170745 13 6 0 4.929780 7.268088 4.558645 14 6 0 3.523751 6.994312 5.055541 15 6 0 2.376774 8.047396 4.913041 16 6 0 1.038659 7.524840 4.553905 17 6 0 0.082893 8.355088 4.103145 18 6 0 0.275950 9.786780 4.206033 19 6 0 1.551943 10.216189 4.186388 20 6 0 2.586375 9.399782 4.374150 21 6 0 3.027482 7.622823 6.287175 22 6 0 2.277754 6.933946 7.357446 23 6 0 1.070671 5.488967 8.885060 24 6 0 1.324040 6.746129 9.352988 25 6 0 0.940339 7.292936 10.667592 26 6 0 0.255382 6.518246 11.610269 27 6 0 -0.098400 7.045780 12.839153 28 6 0 0.231081 8.369212 13.147876 29 6 0 0.915412 9.152998 12.215228 30 6 0 1.264179 8.615040 10.988321 31 6 0 -0.133011 8.920115 14.420709 32 1 0 4.453400 5.489525 0.491672 33 1 0 5.923024 8.890423 2.394967 34 1 0 0.834121 6.469455 4.670639 35 1 0 -0.580737 10.405333 4.467110 36 1 0 3.631564 8.428651 6.690252 37 1 0 0.555302 4.676038 9.373813 38 1 0 -0.006902 5.490338 11.388615 39 1 0 -0.628822 6.437755 13.562667 40 1 0 1.170539 10.178790 12.454895 41 1 0 1.794099 9.215715 10.260111 42 1 0 5.267064 8.269151 4.807793 43 1 0 5.591552 6.537590 5.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231562 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845209 4.932307 4.201363 0.000000 5 H 3.743085 5.144255 4.308831 0.981443 0.000000 6 N 7.594997 7.067164 4.053259 4.794777 4.071870 7 N 5.583539 6.085068 4.038454 2.738839 1.908601 8 N 5.634110 6.220101 2.973675 2.937337 2.483210 9 N 2.563002 5.666281 5.350781 4.202700 5.167499 10 N 9.353706 11.794694 12.286843 11.747787 12.725957 11 C 6.834691 6.604571 4.507158 4.000559 3.130008 12 C 6.900932 6.808757 3.006538 4.229850 3.724803 13 C 4.674241 6.144631 2.759648 2.414697 2.475883 14 C 3.357899 4.912767 2.962237 1.379723 1.914500 15 C 3.714512 3.694453 2.419573 2.484954 2.961196 16 C 3.610637 2.337243 3.599311 2.811521 3.198962 17 C 4.724769 1.343901 3.985051 4.132021 4.411727 18 C 5.649968 2.403536 3.559962 5.048458 5.356467 19 C 5.836468 3.577123 2.341170 4.852807 5.129222 20 C 5.127273 4.059246 1.353999 3.791951 4.069821 21 C 2.869963 4.870408 3.254754 2.401531 3.216553 22 C 1.744046 5.042414 4.680724 2.908287 3.875455 23 C 1.715336 6.066334 7.074343 4.513443 5.440216 24 C 2.543733 6.207701 6.672918 4.945027 5.919850 25 C 3.989909 7.229172 7.722872 6.399288 7.376657 26 C 4.707320 8.081601 9.056307 7.371521 8.335276 27 C 6.081133 9.169182 10.097959 8.701888 9.672215 28 C 6.768956 9.491061 9.988754 9.169086 10.147505 29 C 6.299566 8.783747 8.803203 8.416191 9.385198 30 C 4.983998 7.642603 7.592644 7.032633 8.001066 31 C 8.198773 10.749532 11.244589 10.595277 11.573606 32 H 7.348952 6.905388 5.481865 4.582764 3.631179 33 H 7.407182 7.256763 2.725736 4.921032 4.569530 34 H 3.018610 2.587638 4.476115 2.442737 2.842230 35 H 6.285860 2.669512 4.491255 6.025091 6.380975 36 H 3.735090 5.614762 3.055811 3.328113 4.062449 37 H 2.445280 6.678293 8.109891 5.281858 6.153195 38 H 4.433347 8.068448 9.393115 7.233350 8.164772 39 H 6.777824 9.914837 11.110800 9.496976 10.454725 40 H 7.123268 9.274513 8.944573 9.028398 9.979602 41 H 4.916996 7.244087 6.670681 6.577843 7.518992 42 H 5.272420 6.494231 2.225720 3.351859 3.511357 43 H 4.670725 6.973357 3.800991 2.603779 2.692832 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202639 6.631724 6.149768 0.000000 10 N 15.705000 14.236694 13.662885 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204229 14.605609 13 C 3.609087 2.433096 1.453518 4.888172 12.315453 14 C 4.484000 2.892879 2.443153 3.775323 11.368029 15 C 4.972775 3.805785 3.318906 3.610001 10.981118 16 C 5.597724 4.305544 4.239018 4.034939 11.145321 17 C 6.194024 5.264400 5.171963 4.840993 11.401317 18 C 6.469044 5.932667 5.542200 5.118256 11.272089 19 C 5.715795 5.420886 4.766331 5.066562 11.466067 20 C 4.815662 4.329915 3.560375 4.530878 11.476764 21 C 5.798741 4.358213 3.772315 2.408734 9.944349 22 C 7.093823 5.403582 5.045647 1.298928 8.870311 23 C 9.187219 7.245569 7.168486 2.302757 7.767649 24 C 9.313148 7.569959 7.251332 1.377527 6.860949 25 C 10.645085 8.982924 8.578008 2.458230 5.386504 26 C 11.820485 10.043441 9.749960 3.742852 4.826564 27 C 13.055949 11.343384 10.981319 4.878060 3.505847 28 C 13.238232 11.693918 11.181092 5.072015 2.591289 29 C 12.208330 10.805632 10.183202 4.219053 3.506930 30 C 10.880792 9.433915 8.845032 2.834874 4.828224 31 C 14.597866 13.098622 12.548917 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594068 16.202764 33 H 2.148282 3.227062 2.129413 7.348736 14.523521 34 H 5.899891 4.285030 4.496689 4.121360 11.230641 35 H 7.507765 7.015479 6.624488 5.558407 11.031461 36 H 6.055545 4.902430 4.049972 2.562277 9.697841 37 H 10.039420 8.014992 8.054925 3.345665 7.735857 38 H 11.859076 9.958322 9.807013 4.102718 5.627154 39 H 13.963712 12.180895 11.888019 5.843204 3.487288 40 H 12.528790 11.279696 10.551766 4.847800 3.489255 41 H 10.106167 8.806847 8.110799 2.455360 5.645454 42 H 3.933640 3.308714 2.067981 4.952647 12.117693 43 H 4.151316 2.776751 2.082976 5.066563 12.358650 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072802 3.612190 1.516171 0.000000 15 C 4.731665 4.148047 2.692723 1.563602 0.000000 16 C 5.132445 5.062391 3.899585 2.590132 1.480741 17 C 5.867319 5.754815 4.988122 3.820769 2.452039 18 C 6.439264 5.894779 5.303422 4.366664 2.817584 19 C 5.903446 4.977904 4.498851 3.876074 2.431468 20 C 4.958859 3.928378 3.173280 2.670067 1.470810 21 C 5.506203 4.804827 2.594685 1.469092 1.578584 22 C 6.625658 6.179680 3.870166 2.618190 2.687879 23 C 8.501735 8.398485 6.064310 4.790499 4.901877 24 C 8.810604 8.385136 6.021588 4.834084 4.744963 25 C 10.213667 9.657642 7.296265 6.185330 5.978913 26 C 11.294005 10.883948 8.493389 7.339846 7.189678 27 C 12.587101 12.074263 9.690141 8.585292 8.363789 28 C 12.906622 12.178415 9.852164 8.844089 8.515872 29 C 11.981617 11.103532 8.848237 7.919879 7.528603 30 C 10.617397 9.800572 7.522741 6.552122 6.202347 31 C 14.303604 13.513950 11.208093 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894643 5.513944 33 H 3.149958 1.079869 2.880973 4.053443 4.430269 34 H 5.197543 5.479499 4.174300 2.767262 2.220008 35 H 7.501013 6.944272 6.341647 5.369185 3.808621 36 H 5.981102 4.910999 2.752457 2.177437 2.208695 37 H 9.265876 9.315641 7.002901 5.730057 5.880672 38 H 11.218138 11.004246 8.612764 7.405084 7.358907 39 H 13.434722 13.015302 10.614137 9.482869 9.297342 40 H 12.413084 11.377948 9.217095 8.392195 7.929527 41 H 9.946231 8.985027 6.792088 5.917252 5.504147 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891903 3.181916 1.092883 2.117785 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764397 2.372496 1.346453 0.000000 20 C 2.437856 2.726215 2.348637 1.331099 0.000000 21 C 2.639932 3.738556 4.072443 3.649119 2.647985 22 C 3.121595 4.174630 4.698647 4.621205 3.882737 23 C 4.785886 5.661896 6.402817 6.682497 6.159557 24 C 4.870219 5.629392 6.069201 6.227923 5.781366 25 C 6.118873 6.704874 6.957903 7.136208 6.837809 26 C 7.170706 7.730501 8.093606 8.394633 8.130080 27 C 8.376618 8.835439 9.065538 9.361916 9.187253 28 C 8.673032 9.045956 9.053622 9.244689 9.142634 29 C 7.833387 8.193634 8.059640 8.123904 8.020943 30 C 6.530015 6.990612 6.953344 6.993767 6.790528 31 C 10.033615 10.335279 10.259531 10.452761 10.419140 32 H 5.683722 6.352599 7.050812 6.664138 5.818034 33 H 5.512064 6.108321 5.997738 4.906445 3.912779 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305634 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390445 3.713416 2.720266 37 H 5.619682 6.445038 7.273491 7.654799 7.171865 38 H 7.207334 7.828980 8.374300 8.754184 8.438694 39 H 9.226052 9.678081 9.979037 10.341513 10.175457 40 H 8.335855 8.617458 8.306485 8.277383 8.240745 41 H 5.999211 6.448033 6.267595 6.160332 5.941895 42 H 4.300915 5.232547 5.251337 4.240192 2.941508 43 H 4.683036 5.874433 6.284339 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615178 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102455 4.727504 3.025042 2.507844 1.399269 27 C 7.282344 5.975594 4.407408 3.777098 2.419865 28 C 7.446219 6.306976 5.212708 4.269677 2.795216 29 C 6.476425 5.511643 4.953711 3.761970 2.419841 30 C 5.118056 4.127549 3.772729 2.484095 1.398463 31 C 8.821908 7.723104 6.623069 5.703596 4.229147 32 H 6.338143 7.345654 9.049409 9.481290 10.915274 33 H 5.014006 6.460805 8.788432 8.611777 9.788536 34 H 2.958763 3.085249 4.333435 4.716033 6.054159 35 H 4.906551 5.345610 6.812935 6.394510 7.102581 36 H 1.084779 2.124169 4.474047 3.904576 4.934751 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307112 4.853244 2.725611 2.737187 2.160209 39 H 8.228348 6.870164 5.066407 4.650823 3.402214 40 H 6.929788 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037668 2.672580 2.142901 42 H 2.760805 4.149637 6.477905 6.206918 7.349203 43 H 3.054660 4.068435 6.032757 6.077617 7.347041 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718401 32 H 11.929158 13.251456 13.649178 12.782024 11.406998 33 H 11.075703 12.195953 12.177641 11.026452 9.778875 34 H 6.963892 8.241745 8.708403 8.008048 6.685925 35 H 8.175161 9.033845 8.953242 7.990002 7.009640 36 H 6.265367 7.323520 7.298475 6.198994 4.910463 37 H 2.912974 4.248715 5.290388 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402001 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628807 9.735892 9.743107 8.636444 7.371679 43 H 8.471480 9.675016 9.898396 8.962381 7.650839 31 32 33 34 35 31 C 0.000000 32 H 15.060617 0.000000 33 H 13.464580 4.165145 0.000000 34 H 10.099750 5.614553 6.077558 0.000000 35 H 10.073751 8.081572 6.991970 4.187408 0.000000 36 H 8.612406 6.909143 4.890143 3.967742 5.156852 37 H 6.630016 9.733928 9.761033 5.041223 7.628312 38 H 4.579615 11.774449 11.296473 6.840847 8.508448 39 H 2.672859 14.056280 13.178004 9.011624 9.923363 40 H 2.673562 13.262167 11.200364 8.629425 8.180647 41 H 4.594748 10.787899 8.889000 6.301246 6.372903 42 H 11.045032 5.197814 2.576430 4.786304 6.235072 43 H 11.252535 4.795466 3.548622 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629233 2.244679 0.000000 39 H 8.327343 4.695986 2.451711 0.000000 40 H 6.507744 6.336549 4.950243 4.296534 0.000000 41 H 4.091410 4.788403 4.289005 4.949190 2.476574 42 H 2.498790 7.480622 8.879400 10.712764 8.882928 43 H 3.189328 6.905934 8.535963 10.559246 9.376702 41 42 43 41 H 0.000000 42 H 6.533394 0.000000 43 H 6.995704 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194842 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8965273921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000090 0.000069 -0.000045 Rot= 1.000000 -0.000001 0.000001 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3433 2659. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2851 546. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000980 0.000000222 -0.000000406 2 9 0.000000603 0.000002026 -0.000000423 3 9 0.000001246 -0.000000322 0.000000658 4 8 -0.000000560 -0.000000131 -0.000000116 5 1 -0.000000537 0.000000017 -0.000000237 6 7 0.000000709 -0.000000476 0.000000609 7 7 -0.000000210 -0.000000353 0.000000179 8 7 0.000000217 -0.000000625 0.000000275 9 7 -0.000000265 -0.000000120 -0.000000117 10 7 -0.000000593 0.000000074 0.000000559 11 6 0.000000291 -0.000000146 -0.000000008 12 6 0.000000926 -0.000000630 0.000000410 13 6 0.000000371 -0.000000852 0.000000282 14 6 0.000000042 -0.000000325 0.000000126 15 6 0.000000472 0.000000321 0.000000049 16 6 0.000000399 0.000000792 -0.000000145 17 6 0.000000622 0.000001221 -0.000000139 18 6 0.000001278 0.000001370 0.000000103 19 6 0.000001821 0.000000471 0.000000480 20 6 0.000001204 0.000000312 0.000000137 21 6 0.000000039 -0.000000206 0.000000096 22 6 -0.000000369 -0.000000103 -0.000000107 23 6 -0.000001306 0.000000049 -0.000000388 24 6 -0.000000701 -0.000000113 -0.000000270 25 6 -0.000000682 -0.000000158 -0.000000237 26 6 -0.000001232 0.000000048 -0.000000294 27 6 -0.000001077 -0.000000050 -0.000000498 28 6 -0.000000489 -0.000000048 -0.000000178 29 6 -0.000000046 -0.000000401 0.000000021 30 6 -0.000000058 -0.000000004 0.000000160 31 6 -0.000000287 -0.000000583 -0.000000808 32 1 -0.000000041 0.000000013 0.000000026 33 1 0.000001204 -0.000000976 0.000000716 34 1 -0.000000181 0.000000986 -0.000000320 35 1 0.000001487 0.000001637 0.000000024 36 1 0.000000413 -0.000000679 0.000000334 37 1 -0.000001622 0.000000344 -0.000000690 38 1 -0.000001567 0.000000264 -0.000000645 39 1 -0.000001444 0.000000153 -0.000000594 40 1 0.000000373 -0.000000439 0.000000268 41 1 0.000000229 -0.000000394 0.000000246 42 1 0.000000581 -0.000001040 0.000000556 43 1 -0.000000280 -0.000001148 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000729 RMS 0.000000071 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.41D-11 DEPred=-4.90D-11 R=-4.91D-01 Trust test=-4.91D-01 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.94567544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68592 0.31408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 -0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 -0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.078921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709326 5.285937 7.306048 2 9 0 -1.132015 7.888782 3.767512 3 9 0 3.824130 9.716027 3.925546 4 8 0 3.137194 5.681919 4.877139 5 1 0 3.382467 5.430042 3.960826 6 7 0 5.340640 7.387219 0.974998 7 7 0 4.515213 5.989796 2.530332 8 7 0 5.004574 7.109601 3.115729 9 7 0 2.011231 7.549455 8.469800 10 7 0 -0.426745 9.364336 15.448263 11 6 0 4.736983 6.207070 1.248176 12 6 0 5.486753 7.928395 2.170742 13 6 0 4.929781 7.268095 4.558643 14 6 0 3.523754 6.994313 5.055542 15 6 0 2.376772 8.047393 4.913041 16 6 0 1.038658 7.524831 4.553911 17 6 0 0.082888 8.355074 4.103151 18 6 0 0.275940 9.786767 4.206033 19 6 0 1.551932 10.216181 4.186384 20 6 0 2.586367 9.399778 4.374146 21 6 0 3.027484 7.622825 6.287175 22 6 0 2.277759 6.933947 7.357448 23 6 0 1.070684 5.488965 8.885065 24 6 0 1.324045 6.746130 9.352989 25 6 0 0.940340 7.292938 10.667591 26 6 0 0.255351 6.518258 11.610255 27 6 0 -0.098431 7.045792 12.839139 28 6 0 0.231079 8.369214 13.147875 29 6 0 0.915439 9.152990 12.215240 30 6 0 1.264208 8.615032 10.988333 31 6 0 -0.133013 8.920116 14.420708 32 1 0 4.453392 5.489534 0.491670 33 1 0 5.923035 8.890424 2.394965 34 1 0 0.834124 6.469446 4.670649 35 1 0 -0.580749 10.405319 4.467110 36 1 0 3.631565 8.428655 6.690250 37 1 0 0.555323 4.676033 9.373822 38 1 0 -0.006958 5.490359 11.388589 39 1 0 -0.628877 6.437775 13.562641 40 1 0 1.170589 10.178774 12.454917 41 1 0 1.794150 9.215700 10.260133 42 1 0 5.267062 8.269160 4.807789 43 1 0 5.591557 6.537600 5.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231563 0.000000 3 F 5.960360 5.284617 0.000000 4 O 2.845208 4.932308 4.201362 0.000000 5 H 3.743084 5.144251 4.308826 0.981443 0.000000 6 N 7.594999 7.067175 4.053256 4.794781 4.071873 7 N 5.583537 6.085059 4.038442 2.738837 1.908599 8 N 5.634109 6.220102 2.973669 2.937338 2.483211 9 N 2.563002 5.666273 5.350783 4.202701 5.167499 10 N 9.353705 11.794685 12.286847 11.747788 12.725957 11 C 6.834691 6.604570 4.507149 4.000560 3.130009 12 C 6.900935 6.808769 3.006540 4.229854 3.724807 13 C 4.674240 6.144632 2.759646 2.414697 2.475884 14 C 3.357898 4.912767 2.962236 1.379723 1.914500 15 C 3.714513 3.694453 2.419573 2.484954 2.961193 16 C 3.610638 2.337243 3.599311 2.811522 3.198958 17 C 4.724770 1.343901 3.985051 4.132022 4.411722 18 C 5.649970 2.403536 3.559962 5.048459 5.356462 19 C 5.836470 3.577123 2.341170 4.852806 5.129216 20 C 5.127274 4.059246 1.353999 3.791950 4.069816 21 C 2.869963 4.870407 3.254756 2.401532 3.216553 22 C 1.744046 5.042411 4.680725 2.908287 3.875455 23 C 1.715336 6.066329 7.074344 4.513443 5.440215 24 C 2.543733 6.207692 6.672920 4.945027 5.919850 25 C 3.989908 7.229162 7.722874 6.399288 7.376657 26 C 4.707320 8.081568 9.056305 7.371522 8.335277 27 C 6.081132 9.169151 10.097959 8.701888 9.672215 28 C 6.768956 9.491051 9.988758 9.169086 10.147505 29 C 6.299566 8.783758 8.803211 8.416190 9.385197 30 C 4.983998 7.642616 7.592651 7.032633 8.001065 31 C 8.198772 10.749523 11.244594 10.595277 11.573606 32 H 7.348952 6.905382 5.481854 4.582764 3.631179 33 H 7.407186 7.256783 2.725748 4.921037 4.569535 34 H 3.018609 2.587638 4.476115 2.442738 2.842229 35 H 6.285864 2.669511 4.491255 6.025092 6.380970 36 H 3.735089 5.614762 3.055814 3.328113 4.062448 37 H 2.445280 6.678291 8.109892 5.281858 6.153194 38 H 4.433347 8.068395 9.393110 7.233351 8.164772 39 H 6.777823 9.914793 11.110797 9.496977 10.454725 40 H 7.123268 9.274538 8.944584 9.028398 9.979602 41 H 4.916996 7.244120 6.670693 6.577842 7.518991 42 H 5.272419 6.494232 2.225720 3.351859 3.511357 43 H 4.670723 6.973357 3.800990 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202642 6.631722 6.149768 0.000000 10 N 15.705003 14.236692 13.662886 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204233 14.605613 13 C 3.609086 2.433096 1.453518 4.888174 12.315454 14 C 4.484003 2.892876 2.443153 3.775323 11.368030 15 C 4.972779 3.805777 3.318905 3.609999 10.981117 16 C 5.597731 4.305536 4.239018 4.034934 11.145317 17 C 6.194032 5.264391 5.171963 4.840987 11.401311 18 C 6.469049 5.932655 5.542198 5.118252 11.272087 19 C 5.715797 5.420874 4.766328 5.066560 11.466068 20 C 4.815663 4.329904 3.560372 4.530878 11.476766 21 C 5.798744 4.358210 3.772315 2.408735 9.944349 22 C 7.093826 5.403580 5.045648 1.298928 8.870311 23 C 9.187222 7.245567 7.168486 2.302758 7.767648 24 C 9.313150 7.569957 7.251333 1.377527 6.860949 25 C 10.645088 8.982922 8.578009 2.458231 5.386504 26 C 11.820488 10.043441 9.749963 3.742852 4.826564 27 C 13.055953 11.343383 10.981322 4.878061 3.505847 28 C 13.238235 11.693916 11.181093 5.072015 2.591290 29 C 12.208333 10.805629 10.183201 4.219053 3.506930 30 C 10.880795 9.433912 8.845031 2.834874 4.828224 31 C 14.597869 13.098620 12.548918 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348743 14.523528 34 H 5.899901 4.285026 4.496692 4.121352 11.230633 35 H 7.507770 7.015467 6.624486 5.558403 11.031459 36 H 6.055546 4.902427 4.049971 2.562278 9.697843 37 H 10.039423 8.014990 8.054925 3.345665 7.735856 38 H 11.859079 9.958323 9.807019 4.102718 5.627155 39 H 13.963715 12.180895 11.888024 5.843205 3.487288 40 H 12.528793 11.279692 10.551763 4.847800 3.489255 41 H 10.106170 8.806842 8.110795 2.455360 5.645454 42 H 3.933640 3.308714 2.067981 4.952648 12.117694 43 H 4.151314 2.776755 2.082976 5.066566 12.358654 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612193 1.516171 0.000000 15 C 4.731662 4.148053 2.692723 1.563602 0.000000 16 C 5.132444 5.062401 3.899586 2.590132 1.480741 17 C 5.867316 5.754825 4.988123 3.820770 2.452039 18 C 6.439258 5.894788 5.303421 4.366665 2.817584 19 C 5.903438 4.977911 4.498850 3.876074 2.431467 20 C 4.958852 3.928383 3.173279 2.670066 1.470810 21 C 5.506202 4.804831 2.594685 1.469092 1.578584 22 C 6.625658 6.179683 3.870166 2.618190 2.687878 23 C 8.501735 8.398489 6.064310 4.790498 4.901876 24 C 8.810604 8.385140 6.021590 4.834085 4.744961 25 C 10.213667 9.657646 7.296267 6.185330 5.978912 26 C 11.294005 10.883954 8.493396 7.339847 7.189670 27 C 12.587101 12.074268 9.690147 8.585293 8.363782 28 C 12.906622 12.178419 9.852166 8.844090 8.515871 29 C 11.981617 11.103535 8.848235 7.919878 7.528609 30 C 10.617397 9.800575 7.522738 6.552121 6.202353 31 C 14.303604 13.513954 11.208095 10.236552 9.872001 32 H 1.080547 3.136106 4.464358 4.894641 5.513939 33 H 3.149958 1.079869 2.880973 4.053449 4.430281 34 H 5.197545 5.479510 4.174302 2.767262 2.220008 35 H 7.501006 6.944281 6.341647 5.369186 3.808622 36 H 5.981101 4.911002 2.752456 2.177437 2.208695 37 H 9.265877 9.315643 7.002900 5.730057 5.880672 38 H 11.218139 11.004253 8.612776 7.405086 7.358893 39 H 13.434722 13.015308 10.614146 9.482870 9.297332 40 H 12.413084 11.377949 9.217089 8.392195 7.929537 41 H 9.946230 8.985027 6.792079 5.917251 5.504160 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891904 3.181912 1.092883 2.117785 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372496 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072443 3.649119 2.647985 22 C 3.121592 4.174627 4.698647 4.621204 3.882738 23 C 4.785883 5.661893 6.402817 6.682497 6.159557 24 C 4.870213 5.629385 6.069198 6.227921 5.781366 25 C 6.118867 6.704867 6.957898 7.136206 6.837809 26 C 7.170687 7.730475 8.093583 8.394618 8.130072 27 C 8.376602 8.835416 9.065518 9.361903 9.187246 28 C 8.673027 9.045950 9.053619 9.244688 9.142635 29 C 7.833394 8.193644 8.059655 8.123917 8.020952 30 C 6.530023 6.990624 6.953361 6.993781 6.790538 31 C 10.033610 10.335273 10.259528 10.452761 10.419142 32 H 5.683717 6.352592 7.050802 6.664126 5.818024 33 H 5.512080 6.108340 5.997756 4.906461 3.912793 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720268 37 H 5.619680 6.445037 7.273493 7.654800 7.171866 38 H 7.207303 7.828939 8.374262 8.754158 8.438679 39 H 9.226028 9.678048 9.979006 10.341493 10.175446 40 H 8.335870 8.617481 8.306513 8.277407 8.240761 41 H 5.999232 6.448064 6.267632 6.160362 5.941914 42 H 4.300916 5.232548 5.251337 4.240192 2.941507 43 H 4.683036 5.874433 6.284339 5.528415 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795216 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772729 2.484095 1.398463 31 C 8.821908 7.723104 6.623068 5.703596 4.229147 32 H 6.338140 7.345653 9.049408 9.481288 10.915273 33 H 5.014013 6.460811 8.788437 8.611783 9.788542 34 H 2.958761 3.085244 4.333428 4.716024 6.054150 35 H 4.906552 5.345610 6.812936 6.394508 7.102577 36 H 1.084779 2.124169 4.474048 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454521 3.723688 4.037669 2.672580 2.142901 42 H 2.760804 4.149636 6.477904 6.206919 7.349205 43 H 3.054660 4.068436 6.032758 6.077620 7.347045 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929156 13.251453 13.649177 12.782023 11.406997 33 H 11.075711 12.195962 12.177648 11.026457 9.778880 34 H 6.963870 8.241726 8.708395 8.008050 6.685928 35 H 8.175135 9.033821 8.953239 7.990021 7.009661 36 H 6.265372 7.323524 7.298477 6.198993 4.910461 37 H 2.912973 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628814 9.735898 9.743109 8.636440 7.371675 43 H 8.471494 9.675028 9.898400 8.962376 7.650833 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464587 4.165145 0.000000 34 H 10.099742 5.614553 6.077573 0.000000 35 H 10.073749 8.081562 6.991988 4.187408 0.000000 36 H 8.612407 6.909141 4.890147 3.967740 5.156853 37 H 6.630016 9.733928 9.761038 5.041219 7.628315 38 H 4.579615 11.774446 11.296483 6.840815 8.508405 39 H 2.672859 14.056277 13.178013 9.011598 9.923327 40 H 2.673562 13.262166 11.200367 8.629435 8.180683 41 H 4.594748 10.787899 8.889003 6.301261 6.372948 42 H 11.045033 5.197813 2.576430 4.786305 6.235072 43 H 11.252539 4.795468 3.548616 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629240 2.244677 0.000000 39 H 8.327348 4.695985 2.451711 0.000000 40 H 6.507742 6.336549 4.950243 4.296534 0.000000 41 H 4.091405 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879411 10.712773 8.882921 43 H 3.189329 6.905934 8.535984 10.559264 9.376691 41 42 43 41 H 0.000000 42 H 6.533384 0.000000 43 H 6.995688 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194845 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8966967729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000031 -0.000023 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 909 273. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2142 1795. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001029 0.000000227 -0.000000427 2 9 0.000000559 0.000001963 -0.000000417 3 9 0.000001492 -0.000000218 0.000000522 4 8 -0.000000561 -0.000000103 -0.000000160 5 1 -0.000000536 -0.000000047 -0.000000200 6 7 0.000000715 -0.000000476 0.000000520 7 7 -0.000000119 -0.000000391 0.000000091 8 7 0.000000324 -0.000000594 0.000000353 9 7 -0.000000181 -0.000000203 -0.000000160 10 7 -0.000000460 -0.000000154 0.000000073 11 6 0.000000221 -0.000000176 0.000000030 12 6 0.000000853 -0.000000665 0.000000422 13 6 0.000000227 -0.000000858 0.000000345 14 6 -0.000000019 -0.000000241 0.000000163 15 6 0.000000393 0.000000088 0.000000096 16 6 0.000000334 0.000000876 -0.000000195 17 6 0.000000846 0.000001431 -0.000000160 18 6 0.000001264 0.000001210 0.000000121 19 6 0.000001409 0.000000805 0.000000320 20 6 0.000001136 0.000000114 0.000000456 21 6 0.000000077 -0.000000289 0.000000150 22 6 -0.000000346 -0.000000070 -0.000000118 23 6 -0.000001259 0.000000080 -0.000000460 24 6 -0.000000717 -0.000000033 -0.000000227 25 6 -0.000000662 -0.000000089 -0.000000210 26 6 -0.000001158 0.000000053 -0.000000396 27 6 -0.000001088 -0.000000097 -0.000000453 28 6 -0.000000490 -0.000000149 -0.000000251 29 6 -0.000000015 -0.000000275 -0.000000027 30 6 -0.000000105 -0.000000174 0.000000062 31 6 -0.000000482 -0.000000230 -0.000000093 32 1 -0.000000028 0.000000019 0.000000006 33 1 0.000001206 -0.000000944 0.000000741 34 1 -0.000000165 0.000001008 -0.000000361 35 1 0.000001631 0.000001569 0.000000046 36 1 0.000000400 -0.000000640 0.000000325 37 1 -0.000001639 0.000000310 -0.000000682 38 1 -0.000001535 0.000000241 -0.000000631 39 1 -0.000001424 0.000000147 -0.000000554 40 1 0.000000336 -0.000000432 0.000000276 41 1 0.000000213 -0.000000377 0.000000213 42 1 0.000000608 -0.000001029 0.000000549 43 1 -0.000000227 -0.000001192 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000039 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities 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= 9.55D-12 DEPred=-1.08D-11 R=-8.85D-01 Trust test=-8.85D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.14823905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54937109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 -0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79819 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 -0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 -0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 -0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 -0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 0.00000 0.00000 -0.00000 -0.00000 2.12796 A25 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 -0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 -0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10307 A31 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 -0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13980 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 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0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 0.00000 0.00000 -0.00000 -0.00000 -2.49651 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00000 -0.00000 1.21945 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00001 -0.00001 3.14014 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.421462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709313 5.285935 7.306043 2 9 0 -1.132007 7.888818 3.767510 3 9 0 3.824153 9.716026 3.925564 4 8 0 3.137182 5.681916 4.877133 5 1 0 3.382454 5.430040 3.960820 6 7 0 5.340632 7.387215 0.974997 7 7 0 4.515207 5.989788 2.530328 8 7 0 5.004572 7.109590 3.115728 9 7 0 2.011233 7.549449 8.469800 10 7 0 -0.426757 9.364340 15.448256 11 6 0 4.736973 6.207067 1.248172 12 6 0 5.486750 7.928386 2.170743 13 6 0 4.929781 7.268078 4.558643 14 6 0 3.523753 6.994307 5.055541 15 6 0 2.376779 8.047397 4.913045 16 6 0 1.038662 7.524847 4.553911 17 6 0 0.082899 8.355100 4.103152 18 6 0 0.275962 9.786790 4.206041 19 6 0 1.551957 10.216195 4.186397 20 6 0 2.586386 9.399782 4.374157 21 6 0 3.027488 7.622817 6.287177 22 6 0 2.277757 6.933942 7.357447 23 6 0 1.070673 5.488964 8.885061 24 6 0 1.324042 6.746126 9.352989 25 6 0 0.940339 7.292935 10.667591 26 6 0 0.255408 6.518235 11.610280 27 6 0 -0.098378 7.045771 12.839162 28 6 0 0.231073 8.369214 13.147872 29 6 0 0.915377 9.153009 12.215212 30 6 0 1.264149 8.615050 10.988306 31 6 0 -0.133023 8.920119 14.420703 32 1 0 4.453379 5.489535 0.491664 33 1 0 5.923035 8.890414 2.394969 34 1 0 0.834119 6.469463 4.670645 35 1 0 -0.580723 10.405347 4.467118 36 1 0 3.631575 8.428642 6.690255 37 1 0 0.555301 4.676036 9.373814 38 1 0 -0.006851 5.490318 11.388637 39 1 0 -0.628778 6.437739 13.562685 40 1 0 1.170482 10.178809 12.454868 41 1 0 1.794048 9.215732 10.260087 42 1 0 5.267071 8.269139 4.807793 43 1 0 5.591551 6.537575 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231569 0.000000 3 F 5.960360 5.284618 0.000000 4 O 2.845209 4.932307 4.201363 0.000000 5 H 3.743085 5.144251 4.308830 0.981443 0.000000 6 N 7.594998 7.067163 4.053259 4.794779 4.071871 7 N 5.583539 6.085060 4.038451 2.738838 1.908600 8 N 5.634110 6.220098 2.973673 2.937337 2.483211 9 N 2.563002 5.666274 5.350777 4.202701 5.167499 10 N 9.353706 11.794675 12.286837 11.747789 12.725957 11 C 6.834692 6.604565 4.507156 4.000560 3.130008 12 C 6.900933 6.808757 3.006540 4.229852 3.724805 13 C 4.674240 6.144631 2.759647 2.414697 2.475883 14 C 3.357898 4.912766 2.962236 1.379723 1.914500 15 C 3.714515 3.694452 2.419573 2.484954 2.961194 16 C 3.610642 2.337243 3.599311 2.811521 3.198959 17 C 4.724775 1.343901 3.985052 4.132021 4.411723 18 C 5.649974 2.403536 3.559962 5.048458 5.356463 19 C 5.836473 3.577124 2.341170 4.852807 5.129219 20 C 5.127275 4.059246 1.353999 3.791951 4.069819 21 C 2.869963 4.870408 3.254753 2.401531 3.216553 22 C 1.744046 5.042413 4.680722 2.908287 3.875455 23 C 1.715336 6.066335 7.074342 4.513443 5.440216 24 C 2.543733 6.207696 6.672915 4.945028 5.919850 25 C 3.989909 7.229163 7.722867 6.399289 7.376658 26 C 4.707320 8.081612 9.056306 7.371521 8.335276 27 C 6.081133 9.169187 10.097957 8.701888 9.672215 28 C 6.768956 9.491046 9.988748 9.169087 10.147506 29 C 6.299566 8.783714 8.803194 8.416192 9.385198 30 C 4.983998 7.642570 7.592634 7.032635 8.001067 31 C 8.198773 10.749515 11.244583 10.595278 11.573607 32 H 7.348953 6.905379 5.481863 4.582764 3.631179 33 H 7.407183 7.256768 2.725741 4.921034 4.569533 34 H 3.018614 2.587638 4.476116 2.442738 2.842229 35 H 6.285868 2.669510 4.491255 6.025091 6.380971 36 H 3.735089 5.614762 3.055808 3.328113 4.062448 37 H 2.445280 6.678294 8.109889 5.281859 6.153195 38 H 4.433347 8.068479 9.393118 7.233349 8.164771 39 H 6.777824 9.914854 11.110800 9.496975 10.454724 40 H 7.123268 9.274465 8.944561 9.028401 9.979603 41 H 4.916997 7.244036 6.670668 6.577846 7.518994 42 H 5.272418 6.494231 2.225719 3.351859 3.511357 43 H 4.670723 6.973356 3.800990 2.603778 2.692832 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202639 6.631724 6.149768 0.000000 10 N 15.705000 14.236695 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204230 14.605611 13 C 3.609086 2.433096 1.453518 4.888174 12.315458 14 C 4.484001 2.892878 2.443152 3.775323 11.368030 15 C 4.972774 3.805781 3.318905 3.609998 10.981112 16 C 5.597724 4.305538 4.239016 4.034934 11.145311 17 C 6.194022 5.264392 5.171960 4.840987 11.401302 18 C 6.469041 5.932658 5.542196 5.118252 11.272075 19 C 5.715792 5.420879 4.766328 5.066559 11.466056 20 C 4.815661 4.329909 3.560373 4.530875 11.476757 21 C 5.798741 4.358212 3.772314 2.408734 9.944349 22 C 7.093823 5.403581 5.045647 1.298928 8.870311 23 C 9.187220 7.245569 7.168486 2.302758 7.767649 24 C 9.313148 7.569959 7.251333 1.377527 6.860949 25 C 10.645085 8.982924 8.578009 2.458231 5.386504 26 C 11.820486 10.043440 9.749958 3.742852 4.826564 27 C 13.055950 11.343383 10.981318 4.878060 3.505847 28 C 13.238232 11.693918 11.181094 5.072016 2.591290 29 C 12.208330 10.805633 10.183206 4.219054 3.506930 30 C 10.880793 9.433916 8.845036 2.834874 4.828224 31 C 14.597866 13.098622 12.548919 6.472234 1.157358 32 H 2.149888 2.100054 3.132747 8.594066 16.202762 33 H 2.148282 3.227062 2.129413 7.348738 14.523525 34 H 5.899894 4.285027 4.496689 4.121353 11.230629 35 H 7.507761 7.015470 6.624484 5.558404 11.031446 36 H 6.055544 4.902428 4.049971 2.562278 9.697844 37 H 10.039422 8.014992 8.054926 3.345665 7.735857 38 H 11.859076 9.958319 9.807009 4.102717 5.627155 39 H 13.963712 12.180893 11.888017 5.843205 3.487289 40 H 12.528790 11.279698 10.551772 4.847800 3.489255 41 H 10.106168 8.806849 8.110806 2.455361 5.645454 42 H 3.933640 3.308714 2.067981 4.952649 12.117698 43 H 4.151315 2.776752 2.082976 5.066568 12.358661 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612191 1.516171 0.000000 15 C 4.731662 4.148048 2.692723 1.563602 0.000000 16 C 5.132442 5.062393 3.899585 2.590132 1.480741 17 C 5.867313 5.754815 4.988121 3.820769 2.452039 18 C 6.439256 5.894779 5.303421 4.366664 2.817584 19 C 5.903440 4.977904 4.498851 3.876075 2.431468 20 C 4.958855 3.928378 3.173279 2.670067 1.470810 21 C 5.506202 4.804828 2.594685 1.469092 1.578584 22 C 6.625657 6.179681 3.870166 2.618190 2.687878 23 C 8.501735 8.398487 6.064310 4.790499 4.901877 24 C 8.810604 8.385137 6.021590 4.834085 4.744961 25 C 10.213667 9.657643 7.296268 6.185330 5.978910 26 C 11.294005 10.883948 8.493387 7.339845 7.189681 27 C 12.587100 12.074263 9.690140 8.585292 8.363790 28 C 12.906621 12.178416 9.852169 8.844090 8.515867 29 C 11.981616 11.103535 8.848246 7.919880 7.528593 30 C 10.617396 9.800576 7.522750 6.552123 6.202336 31 C 14.303604 13.513952 11.208098 10.236553 9.871996 32 H 1.080547 3.136106 4.464358 4.894642 5.513940 33 H 3.149958 1.079869 2.880974 4.053446 4.430273 34 H 5.197542 5.479502 4.174300 2.767262 2.220008 35 H 7.501004 6.944271 6.341647 5.369186 3.808622 36 H 5.981101 4.910999 2.752457 2.177437 2.208695 37 H 9.265878 9.315642 7.002901 5.730057 5.880672 38 H 11.218138 11.004244 8.612758 7.405082 7.358915 39 H 13.434721 13.015301 10.614134 9.482868 9.297347 40 H 12.413083 11.377952 9.217107 8.392197 7.929512 41 H 9.946230 8.985032 6.792102 5.917255 5.504130 42 H 4.147776 2.668034 1.085340 2.173876 2.900696 43 H 3.891903 3.181914 1.092883 2.117785 3.553612 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448308 0.000000 19 C 2.764397 2.372496 1.346454 0.000000 20 C 2.437856 2.726215 2.348637 1.331100 0.000000 21 C 2.639932 3.738556 4.072444 3.649120 2.647985 22 C 3.121594 4.174629 4.698648 4.621205 3.882737 23 C 4.785886 5.661897 6.402820 6.682499 6.159557 24 C 4.870215 5.629388 6.069199 6.227921 5.781364 25 C 6.118867 6.704867 6.957897 7.136204 6.837806 26 C 7.170712 7.730511 8.093617 8.394641 8.130083 27 C 8.376620 8.835444 9.065545 9.361920 9.187254 28 C 8.673023 9.045944 9.053611 9.244680 9.142628 29 C 7.833368 8.193607 8.059612 8.123883 8.020929 30 C 6.529995 6.990584 6.953316 6.993745 6.790514 31 C 10.033605 10.335266 10.259518 10.452751 10.419134 32 H 5.683717 6.352590 7.050802 6.664129 5.818028 33 H 5.512069 6.108325 5.997741 4.906448 3.912783 34 H 1.081342 2.107606 3.395888 3.845489 3.427115 35 H 3.305635 2.185493 1.088432 2.159376 3.324211 36 H 3.479082 4.392221 4.390446 3.713417 2.720265 37 H 5.619682 6.445040 7.273494 7.654801 7.171865 38 H 7.207350 7.829005 8.374326 8.754203 8.438704 39 H 9.226060 9.678095 9.979053 10.341524 10.175462 40 H 8.335828 8.617419 8.306443 8.277351 8.240726 41 H 5.999179 6.447989 6.267549 6.160297 5.941873 42 H 4.300915 5.232547 5.251337 4.240193 2.941508 43 H 4.683035 5.874432 6.284339 5.528416 4.201699 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615178 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102455 4.727504 3.025042 2.507844 1.399269 27 C 7.282343 5.975594 4.407408 3.777098 2.419865 28 C 7.446219 6.306976 5.212708 4.269677 2.795216 29 C 6.476426 5.511644 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772729 2.484095 1.398463 31 C 8.821908 7.723104 6.623069 5.703596 4.229147 32 H 6.338141 7.345653 9.049409 9.481289 10.915273 33 H 5.014008 6.460807 8.788434 8.611779 9.788538 34 H 2.958762 3.085246 4.333433 4.716027 6.054151 35 H 4.906554 5.345612 6.812940 6.394510 7.102577 36 H 1.084779 2.124169 4.474047 3.904577 4.934753 37 H 4.931789 3.482919 1.079508 2.208318 2.944532 38 H 6.307112 4.853244 2.725611 2.737187 2.160209 39 H 8.228348 6.870163 5.066407 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629098 3.402293 41 H 4.454522 3.723689 4.037669 2.672581 2.142902 42 H 2.760805 4.149637 6.477904 6.206919 7.349205 43 H 3.054661 4.068437 6.032759 6.077621 7.347047 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406430 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717311 2.452682 1.433932 2.453074 3.718401 32 H 11.929158 13.251456 13.649177 12.782021 11.406995 33 H 11.075703 12.195954 12.177644 11.026457 9.778880 34 H 6.963894 8.241745 8.708392 8.008028 6.685904 35 H 8.175177 9.033855 8.953230 7.989970 7.009608 36 H 6.265366 7.323520 7.298477 6.198999 4.910468 37 H 2.912974 4.248715 5.290388 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628804 9.735890 9.743111 8.636453 7.371688 43 H 8.471478 9.675016 9.898405 8.962398 7.650857 31 32 33 34 35 31 C 0.000000 32 H 15.060615 0.000000 33 H 13.464583 4.165145 0.000000 34 H 10.099738 5.614551 6.077563 0.000000 35 H 10.073738 8.081561 6.991973 4.187408 0.000000 36 H 8.612408 6.909142 4.890144 3.967741 5.156855 37 H 6.630016 9.733929 9.761035 5.041222 7.628317 38 H 4.579615 11.774450 11.296471 6.840861 8.508482 39 H 2.672859 14.056280 13.178003 9.011629 9.923385 40 H 2.673562 13.262163 11.200370 8.629399 8.180598 41 H 4.594748 10.787895 8.889007 6.301216 6.372850 42 H 11.045036 5.197813 2.576430 4.786305 6.235073 43 H 11.252546 4.795466 3.548620 4.771523 7.305767 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629229 2.244679 0.000000 39 H 8.327341 4.695986 2.451711 0.000000 40 H 6.507752 6.336549 4.950243 4.296534 0.000000 41 H 4.091420 4.788403 4.289005 4.949190 2.476573 42 H 2.498790 7.480622 8.879392 10.712759 8.882941 43 H 3.189330 6.905936 8.535951 10.559241 9.376727 41 42 43 41 H 0.000000 42 H 6.533409 0.000000 43 H 6.995730 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194846 0.0637211 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967893232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000043 0.000034 -0.000023 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1194 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2001 1915. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001048 0.000000101 -0.000000429 2 9 0.000000624 0.000002015 -0.000000421 3 9 0.000001174 -0.000000343 0.000000633 4 8 -0.000000592 -0.000000131 -0.000000172 5 1 -0.000000533 -0.000000009 -0.000000204 6 7 0.000000752 -0.000000450 0.000000537 7 7 -0.000000135 -0.000000287 0.000000138 8 7 0.000000291 -0.000000627 0.000000282 9 7 -0.000000332 -0.000000107 0.000000087 10 7 -0.000000573 0.000000038 0.000000488 11 6 0.000000217 -0.000000212 0.000000052 12 6 0.000000842 -0.000000672 0.000000492 13 6 0.000000306 -0.000000815 0.000000271 14 6 0.000000049 -0.000000305 0.000000126 15 6 0.000000522 0.000000334 0.000000106 16 6 0.000000398 0.000000796 -0.000000139 17 6 0.000000488 0.000001170 -0.000000172 18 6 0.000001380 0.000001459 0.000000045 19 6 0.000001857 0.000000417 0.000000440 20 6 0.000001206 0.000000428 0.000000176 21 6 0.000000115 -0.000000175 0.000000043 22 6 -0.000000381 -0.000000162 -0.000000085 23 6 -0.000001231 0.000000172 -0.000000400 24 6 -0.000000697 -0.000000109 -0.000000313 25 6 -0.000000670 -0.000000146 -0.000000246 26 6 -0.000001179 0.000000073 -0.000000371 27 6 -0.000001073 0.000000011 -0.000000457 28 6 -0.000000512 -0.000000054 -0.000000127 29 6 -0.000000064 -0.000000380 0.000000072 30 6 -0.000000087 -0.000000118 0.000000118 31 6 -0.000000293 -0.000000567 -0.000000802 32 1 -0.000000038 0.000000010 -0.000000004 33 1 0.000001213 -0.000000972 0.000000728 34 1 -0.000000186 0.000000915 -0.000000344 35 1 0.000001468 0.000001639 0.000000078 36 1 0.000000408 -0.000000647 0.000000349 37 1 -0.000001601 0.000000356 -0.000000711 38 1 -0.000001578 0.000000277 -0.000000650 39 1 -0.000001460 0.000000163 -0.000000600 40 1 0.000000382 -0.000000460 0.000000274 41 1 0.000000247 -0.000000400 0.000000244 42 1 0.000000585 -0.000001056 0.000000551 43 1 -0.000000260 -0.000001171 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000068 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -1.46D-11 DEPred=-1.42D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.82881703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54937109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 0.00000 -0.00000 -0.00000 2.55869 R5 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 0.00000 0.00000 2.49295 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 0.00000 0.00000 2.18709 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 0.00000 0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 0.00000 0.00000 0.00000 0.00000 2.77618 R23 2.79819 0.00000 0.00000 0.00000 0.00000 2.79820 R24 2.77943 -0.00000 0.00000 0.00000 0.00000 2.77943 R25 2.98309 -0.00000 0.00000 -0.00000 -0.00000 2.98309 R26 2.53954 0.00000 0.00000 0.00000 0.00000 2.53954 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 R29 2.54443 0.00000 0.00000 -0.00000 -0.00000 2.54443 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 -0.00000 0.00000 -0.00000 -0.00000 2.51541 R32 2.79151 0.00000 0.00000 0.00000 0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 -0.00000 0.00000 -0.00000 -0.00000 2.57974 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64423 -0.00000 0.00000 0.00000 0.00000 2.64423 R38 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R39 2.61412 -0.00000 0.00000 -0.00000 -0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R46 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 -0.00000 0.00000 -0.00000 -0.00000 1.87006 A3 1.79663 0.00000 0.00000 0.00000 0.00000 1.79663 A4 1.79575 -0.00000 0.00000 0.00000 0.00000 1.79575 A5 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A7 2.28088 0.00000 0.00000 -0.00000 -0.00000 2.28088 A8 1.95527 -0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A10 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88858 A17 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A18 1.96006 0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 -0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 0.00000 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A44 2.18873 0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 -0.00000 0.00000 0.00000 0.00000 2.02774 A46 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A47 1.93179 0.00000 0.00000 0.00000 0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 -0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 -0.00000 -0.00000 2.19534 A51 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A52 1.93417 0.00000 0.00000 -0.00000 -0.00000 1.93417 A53 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A55 1.99310 0.00000 0.00000 0.00000 0.00000 1.99310 A56 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A57 2.21277 -0.00000 0.00000 -0.00000 -0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A64 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A65 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A68 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 -0.00000 0.00000 -0.00000 -0.00000 2.10867 A74 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A77 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D2 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 -0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13852 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.45217 D42 -0.07120 0.00000 0.00000 0.00000 0.00000 -0.07119 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.35803 -0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 -0.00000 0.00000 -0.00000 -0.00000 0.21265 D47 -2.86459 0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 -0.00000 -0.00000 2.88520 D51 2.30470 0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 -0.00000 0.00000 0.00000 0.00000 0.05474 D54 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49651 0.00000 0.00000 0.00001 0.00001 -2.49650 D56 0.50365 0.00000 0.00000 0.00000 0.00000 0.50365 D57 1.21945 0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.06358 0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 0.00000 0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 0.00000 0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20229 0.00000 0.00000 0.00000 0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 0.00000 0.00000 -2.84122 D68 0.48607 0.00000 0.00000 0.00000 0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 -0.00000 0.00000 0.00000 0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 -0.00000 -0.00000 2.67858 D73 2.75120 -0.00000 0.00000 -0.00001 -0.00001 2.75119 D74 -0.24384 -0.00000 0.00000 -0.00000 -0.00000 -0.24384 D75 -0.10409 0.00000 0.00000 0.00000 0.00000 -0.10409 D76 3.01146 0.00000 0.00000 0.00000 0.00000 3.01146 D77 1.23211 -0.00000 0.00000 0.00000 0.00000 1.23211 D78 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-0.00000 0.00000 0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D100 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.370049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709339 5.285934 7.306053 2 9 0 -1.132018 7.888774 3.767522 3 9 0 3.824125 9.716025 3.925537 4 8 0 3.137198 5.681919 4.877140 5 1 0 3.382466 5.430045 3.960825 6 7 0 5.340643 7.387219 0.974996 7 7 0 4.515204 5.989803 2.530329 8 7 0 5.004573 7.109604 3.115726 9 7 0 2.011232 7.549457 8.469799 10 7 0 -0.426752 9.364338 15.448260 11 6 0 4.736977 6.207075 1.248173 12 6 0 5.486759 7.928394 2.170740 13 6 0 4.929781 7.268098 4.558640 14 6 0 3.523756 6.994314 5.055542 15 6 0 2.376772 8.047392 4.913043 16 6 0 1.038658 7.524828 4.553916 17 6 0 0.082885 8.355069 4.103157 18 6 0 0.275936 9.786762 4.206036 19 6 0 1.551927 10.216176 4.186383 20 6 0 2.586364 9.399775 4.374143 21 6 0 3.027486 7.622826 6.287175 22 6 0 2.277764 6.933947 7.357450 23 6 0 1.070695 5.488962 8.885069 24 6 0 1.324049 6.746130 9.352990 25 6 0 0.940340 7.292939 10.667591 26 6 0 0.255338 6.518263 11.610248 27 6 0 -0.098447 7.045797 12.839131 28 6 0 0.231075 8.369215 13.147874 29 6 0 0.915449 9.152987 12.215245 30 6 0 1.264220 8.615029 10.988339 31 6 0 -0.133019 8.920117 14.420706 32 1 0 4.453382 5.489541 0.491667 33 1 0 5.923049 8.890420 2.394964 34 1 0 0.834125 6.469443 4.670657 35 1 0 -0.580753 10.405314 4.467114 36 1 0 3.631567 8.428657 6.690249 37 1 0 0.555339 4.676029 9.373828 38 1 0 -0.006982 5.490368 11.388577 39 1 0 -0.628904 6.437784 13.562629 40 1 0 1.170608 10.178767 12.454927 41 1 0 1.794172 9.215693 10.260144 42 1 0 5.267061 8.269163 4.807786 43 1 0 5.591558 6.537604 5.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231567 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845207 4.932308 4.201360 0.000000 5 H 3.743083 5.144247 4.308820 0.981443 0.000000 6 N 7.595001 7.067185 4.053253 4.794783 4.071874 7 N 5.583534 6.085052 4.038431 2.738835 1.908597 8 N 5.634108 6.220103 2.973664 2.937338 2.483212 9 N 2.563002 5.666266 5.350787 4.202701 5.167499 10 N 9.353705 11.794674 12.286854 11.747788 12.725957 11 C 6.834691 6.604569 4.507139 4.000561 3.130009 12 C 6.900937 6.808781 3.006541 4.229857 3.724809 13 C 4.674237 6.144633 2.759645 2.414697 2.475885 14 C 3.357897 4.912767 2.962236 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961189 16 C 3.610639 2.337243 3.599310 2.811522 3.198954 17 C 4.724773 1.343901 3.985050 4.132022 4.411718 18 C 5.649974 2.403536 3.559962 5.048459 5.356458 19 C 5.836472 3.577123 2.341170 4.852805 5.129211 20 C 5.127276 4.059246 1.353999 3.791949 4.069812 21 C 2.869963 4.870406 3.254758 2.401532 3.216552 22 C 1.744046 5.042409 4.680728 2.908288 3.875455 23 C 1.715336 6.066328 7.074347 4.513442 5.440215 24 C 2.543732 6.207685 6.672924 4.945027 5.919849 25 C 3.989908 7.229152 7.722878 6.399288 7.376657 26 C 4.707319 8.081547 9.056307 7.371522 8.335276 27 C 6.081132 9.169132 10.097962 8.701888 9.672215 28 C 6.768955 9.491040 9.988763 9.169086 10.147505 29 C 6.299566 8.783757 8.803219 8.416191 9.385197 30 C 4.983998 7.642617 7.592659 7.032633 8.001065 31 C 8.198772 10.749512 11.244600 10.595277 11.573606 32 H 7.348951 6.905377 5.481842 4.582764 3.631178 33 H 7.407190 7.256802 2.725759 4.921041 4.569538 34 H 3.018609 2.587638 4.476115 2.442739 2.842227 35 H 6.285868 2.669511 4.491255 6.025092 6.380966 36 H 3.735088 5.614762 3.055818 3.328113 4.062448 37 H 2.445280 6.678291 8.109895 5.281857 6.153193 38 H 4.433346 8.068366 9.393110 7.233351 8.164772 39 H 6.777823 9.914768 11.110799 9.496977 10.454725 40 H 7.123268 9.274543 8.944594 9.028398 9.979602 41 H 4.916997 7.244131 6.670703 6.577842 7.518991 42 H 5.272416 6.494233 2.225722 3.351859 3.511358 43 H 4.670719 6.973357 3.800990 2.603778 2.692837 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202645 6.631720 6.149769 0.000000 10 N 15.705006 14.236691 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204237 14.605618 13 C 3.609086 2.433097 1.453518 4.888176 12.315457 14 C 4.484006 2.892873 2.443153 3.775324 11.368030 15 C 4.972783 3.805771 3.318905 3.609997 10.981116 16 C 5.597739 4.305529 4.239019 4.034929 11.145311 17 C 6.194041 5.264383 5.171964 4.840981 11.401303 18 C 6.469056 5.932646 5.542198 5.118248 11.272081 19 C 5.715801 5.420863 4.766325 5.066558 11.466066 20 C 4.815666 4.329894 3.560369 4.530878 11.476768 21 C 5.798746 4.358207 3.772315 2.408735 9.944350 22 C 7.093828 5.403577 5.045648 1.298928 8.870311 23 C 9.187224 7.245565 7.168486 2.302758 7.767648 24 C 9.313153 7.569955 7.251334 1.377527 6.860949 25 C 10.645091 8.982920 8.578010 2.458231 5.386504 26 C 11.820491 10.043439 9.749965 3.742852 4.826564 27 C 13.055955 11.343382 10.981324 4.878061 3.505848 28 C 13.238238 11.693914 11.181095 5.072015 2.591290 29 C 12.208336 10.805627 10.183201 4.219053 3.506930 30 C 10.880799 9.433909 8.845031 2.834874 4.828224 31 C 14.597872 13.098618 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348750 14.523537 34 H 5.899910 4.285021 4.496694 4.121346 11.230625 35 H 7.507777 7.015458 6.624486 5.558399 11.031451 36 H 6.055548 4.902424 4.049971 2.562280 9.697845 37 H 10.039425 8.014987 8.054924 3.345665 7.735856 38 H 11.859081 9.958322 9.807022 4.102718 5.627155 39 H 13.963718 12.180894 11.888027 5.843205 3.487289 40 H 12.528797 11.279690 10.551764 4.847800 3.489255 41 H 10.106173 8.806840 8.110794 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117698 43 H 4.151312 2.776758 2.082976 5.066569 12.358658 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612197 1.516172 0.000000 15 C 4.731660 4.148060 2.692723 1.563602 0.000000 16 C 5.132443 5.062410 3.899586 2.590132 1.480741 17 C 5.867315 5.754836 4.988123 3.820770 2.452039 18 C 6.439255 5.894798 5.303421 4.366664 2.817584 19 C 5.903432 4.977918 4.498849 3.876073 2.431467 20 C 4.958846 3.928389 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625657 6.179687 3.870166 2.618190 2.687878 23 C 8.501735 8.398491 6.064310 4.790498 4.901876 24 C 8.810603 8.385143 6.021591 4.834085 4.744960 25 C 10.213667 9.657650 7.296269 6.185330 5.978910 26 C 11.294004 10.883958 8.493400 7.339847 7.189665 27 C 12.587100 12.074273 9.690151 8.585294 8.363778 28 C 12.906622 12.178423 9.852169 8.844090 8.515869 29 C 11.981617 11.103539 8.848235 7.919879 7.528610 30 C 10.617397 9.800579 7.522738 6.552122 6.202355 31 C 14.303604 13.513959 11.208098 10.236553 9.871999 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053455 4.430293 34 H 5.197547 5.479519 4.174302 2.767262 2.220008 35 H 7.501002 6.944290 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752456 2.177437 2.208696 37 H 9.265877 9.315646 7.002899 5.730056 5.880673 38 H 11.218138 11.004257 8.612781 7.405086 7.358886 39 H 13.434721 13.015313 10.614151 9.482871 9.297326 40 H 12.413084 11.377954 9.217089 8.392196 7.929540 41 H 9.946231 8.985031 6.792077 5.917251 5.504166 42 H 4.147776 2.668034 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639930 3.738555 4.072443 3.649119 2.647986 22 C 3.121590 4.174625 4.698646 4.621204 3.882739 23 C 4.785882 5.661892 6.402818 6.682498 6.159559 24 C 4.870209 5.629380 6.069195 6.227920 5.781367 25 C 6.118862 6.704860 6.957894 7.136204 6.837810 26 C 7.170676 7.730460 8.093570 8.394610 8.130069 27 C 8.376591 8.835401 9.065505 9.361896 9.187244 28 C 8.673021 9.045942 9.053614 9.244687 9.142636 29 C 7.833393 8.193645 8.059658 8.123922 8.020957 30 C 6.530024 6.990626 6.953365 6.993786 6.790543 31 C 10.033604 10.335266 10.259523 10.452759 10.419143 32 H 5.683713 6.352586 7.050794 6.664117 5.818016 33 H 5.512095 6.108358 5.997774 4.906477 3.912807 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324212 36 H 3.479081 4.392221 4.390447 3.713418 2.720270 37 H 5.619680 6.445038 7.273495 7.654803 7.171868 38 H 7.207287 7.828916 8.374243 8.754145 8.438673 39 H 9.226014 9.678028 9.978989 10.341482 10.175442 40 H 8.335873 8.617487 8.306522 8.277416 8.240768 41 H 5.999239 6.448074 6.267645 6.160374 5.941924 42 H 4.300916 5.232549 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201697 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306975 5.212708 4.269676 2.795215 29 C 6.476427 5.511644 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049407 9.481287 10.915271 33 H 5.014019 6.460817 8.788442 8.611790 9.788549 34 H 2.958760 3.085241 4.333425 4.716018 6.054143 35 H 4.906552 5.345609 6.812937 6.394504 7.102571 36 H 1.084779 2.124170 4.474048 3.904578 4.934755 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228350 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143202 5.894755 4.629099 3.402293 41 H 4.454522 3.723689 4.037669 2.672581 2.142902 42 H 2.760804 4.149636 6.477904 6.206920 7.349207 43 H 3.054660 4.068436 6.032757 6.077621 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929153 13.251451 13.649175 12.782022 11.406996 33 H 11.075719 12.195970 12.177655 11.026465 9.778886 34 H 6.963857 8.241713 8.708387 8.008048 6.685927 35 H 8.175119 9.033806 8.953232 7.990024 7.009666 36 H 6.265375 7.323527 7.298479 6.198994 4.910462 37 H 2.912972 4.248713 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866587 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628818 9.735902 9.743112 8.636441 7.371675 43 H 8.471501 9.675035 9.898403 8.962376 7.650832 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464595 4.165145 0.000000 34 H 10.099734 5.614552 6.077587 0.000000 35 H 10.073742 8.081554 6.992006 4.187408 0.000000 36 H 8.612410 6.909139 4.890153 3.967739 5.156854 37 H 6.630015 9.733926 9.761042 5.041217 7.628319 38 H 4.579614 11.774443 11.296491 6.840796 8.508381 39 H 2.672859 14.056274 13.178021 9.011582 9.923306 40 H 2.673562 13.262166 11.200375 8.629436 8.180693 41 H 4.594748 10.787898 8.889009 6.301265 6.372963 42 H 11.045036 5.197813 2.576430 4.786306 6.235073 43 H 11.252543 4.795470 3.548611 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629243 2.244675 0.000000 39 H 8.327352 4.695984 2.451711 0.000000 40 H 6.507742 6.336549 4.950243 4.296534 0.000000 41 H 4.091404 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480620 8.879417 10.712778 8.882920 43 H 3.189328 6.905931 8.535994 10.559273 9.376689 41 42 43 41 H 0.000000 42 H 6.533382 0.000000 43 H 6.995683 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968085037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000062 -0.000048 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1207 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1166 219. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001098 0.000000127 -0.000000414 2 9 0.000000587 0.000001947 -0.000000389 3 9 0.000001423 -0.000000227 0.000000560 4 8 -0.000000549 -0.000000132 -0.000000136 5 1 -0.000000529 -0.000000094 -0.000000182 6 7 0.000000752 -0.000000434 0.000000344 7 7 -0.000000075 -0.000000328 0.000000044 8 7 0.000000356 -0.000000652 0.000000337 9 7 -0.000000207 -0.000000245 -0.000000060 10 7 -0.000000348 -0.000000370 -0.000000348 11 6 0.000000161 -0.000000242 0.000000192 12 6 0.000000796 -0.000000719 0.000000564 13 6 0.000000138 -0.000000876 0.000000326 14 6 0.000000001 -0.000000220 0.000000035 15 6 0.000000467 0.000000182 0.000000061 16 6 0.000000245 0.000000907 -0.000000184 17 6 0.000000802 0.000001471 -0.000000207 18 6 0.000001386 0.000001182 0.000000137 19 6 0.000001364 0.000000809 0.000000298 20 6 0.000001132 0.000000179 0.000000412 21 6 0.000000111 -0.000000345 0.000000212 22 6 -0.000000340 -0.000000074 -0.000000087 23 6 -0.000001192 0.000000162 -0.000000522 24 6 -0.000000711 0.000000022 -0.000000259 25 6 -0.000000655 -0.000000033 -0.000000212 26 6 -0.000001121 0.000000094 -0.000000465 27 6 -0.000001076 0.000000105 -0.000000371 28 6 -0.000000562 -0.000000184 -0.000000097 29 6 -0.000000070 -0.000000300 0.000000115 30 6 -0.000000133 -0.000000331 0.000000010 31 6 -0.000000527 -0.000000054 0.000000128 32 1 -0.000000013 0.000000035 -0.000000025 33 1 0.000001217 -0.000000901 0.000000740 34 1 -0.000000176 0.000000945 -0.000000378 35 1 0.000001633 0.000001584 0.000000056 36 1 0.000000404 -0.000000582 0.000000340 37 1 -0.000001641 0.000000285 -0.000000689 38 1 -0.000001545 0.000000208 -0.000000641 39 1 -0.000001430 0.000000155 -0.000000578 40 1 0.000000350 -0.000000460 0.000000273 41 1 0.000000247 -0.000000367 0.000000192 42 1 0.000000604 -0.000001004 0.000000549 43 1 -0.000000176 -0.000001227 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000031 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities 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= -1.86D-11 DEPred=-2.37D-11 R= 7.87D-01 Trust test= 7.87D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.68195214D-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= 1.54937109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49295 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 -0.00000 0.00000 -0.00000 -0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 -0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R41 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R42 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R43 2.64052 -0.00000 0.00000 -0.00000 -0.00000 2.64052 R44 2.70974 -0.00000 0.00000 -0.00000 -0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 0.00000 0.00000 0.00000 0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A13 2.21152 -0.00000 0.00000 -0.00000 -0.00000 2.21152 A14 2.14511 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93197 0.00000 0.00000 -0.00000 -0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 -0.00000 -0.00000 1.96006 A19 1.87474 0.00000 0.00000 0.00000 0.00000 1.87474 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.97056 -0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 0.00000 0.00000 0.00000 0.00000 2.00791 A23 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A24 2.12796 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 -0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 0.00000 0.00000 0.00000 0.00000 2.03456 A27 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A28 1.94379 -0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A31 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A32 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 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2.10110 A63 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A66 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A69 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 0.00000 0.00000 2.07562 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D3 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00877 D4 3.13852 0.00000 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2.45217 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07119 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 -0.00000 0.00000 -0.00000 -0.00000 0.09875 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 -0.00000 -0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 -0.00000 -0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 -0.00000 -0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 -0.00000 0.00000 -0.00000 -0.00000 2.30470 D52 -0.82278 -0.00000 0.00000 -0.00000 -0.00000 -0.82278 D53 0.05474 0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 0.00000 0.00000 0.00000 0.00000 -2.06358 D59 -0.20725 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0.00000 -0.00000 -0.00000 1.23211 D78 -1.93552 0.00000 0.00000 -0.00000 -0.00000 -1.93552 D79 -2.69909 0.00000 0.00000 -0.00000 -0.00000 -2.69909 D80 0.41646 -0.00000 0.00000 -0.00000 -0.00000 0.41646 D81 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D83 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D84 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D85 -3.12845 0.00000 0.00000 0.00003 0.00003 -3.12842 D86 0.01318 0.00000 0.00000 0.00003 0.00003 0.01321 D87 0.01331 0.00000 0.00000 0.00003 0.00003 0.01334 D88 -3.12825 0.00000 0.00000 0.00003 0.00003 -3.12822 D89 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D90 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D91 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D99 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D104 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D110 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.800646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709331 5.285934 7.306050 2 9 0 -1.132015 7.888789 3.767520 3 9 0 3.824134 9.716025 3.925546 4 8 0 3.137193 5.681918 4.877138 5 1 0 3.382462 5.430043 3.960823 6 7 0 5.340640 7.387218 0.974996 7 7 0 4.515205 5.989799 2.530328 8 7 0 5.004573 7.109600 3.115726 9 7 0 2.011233 7.549453 8.469800 10 7 0 -0.426755 9.364339 15.448258 11 6 0 4.736975 6.207073 1.248172 12 6 0 5.486757 7.928392 2.170741 13 6 0 4.929782 7.268091 4.558641 14 6 0 3.523755 6.994311 5.055541 15 6 0 2.376775 8.047393 4.913043 16 6 0 1.038659 7.524834 4.553914 17 6 0 0.082890 8.355079 4.103157 18 6 0 0.275945 9.786771 4.206041 19 6 0 1.551937 10.216183 4.186390 20 6 0 2.586371 9.399777 4.374148 21 6 0 3.027487 7.622822 6.287176 22 6 0 2.277762 6.933945 7.357449 23 6 0 1.070688 5.488962 8.885066 24 6 0 1.324047 6.746128 9.352990 25 6 0 0.940340 7.292937 10.667591 26 6 0 0.255361 6.518254 11.610259 27 6 0 -0.098424 7.045789 12.839141 28 6 0 0.231074 8.369215 13.147873 29 6 0 0.915425 9.152994 12.215233 30 6 0 1.264196 8.615036 10.988327 31 6 0 -0.133021 8.920118 14.420704 32 1 0 4.453380 5.489540 0.491665 33 1 0 5.923045 8.890417 2.394965 34 1 0 0.834123 6.469449 4.670653 35 1 0 -0.580743 10.405324 4.467120 36 1 0 3.631570 8.428652 6.690251 37 1 0 0.555327 4.676031 9.373823 38 1 0 -0.006939 5.490352 11.388597 39 1 0 -0.628863 6.437770 13.562647 40 1 0 1.170566 10.178782 12.454906 41 1 0 1.794131 9.215706 10.260124 42 1 0 5.267065 8.269155 4.807788 43 1 0 5.591556 6.537594 5.030680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231567 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144249 4.308824 0.981443 0.000000 6 N 7.595001 7.067180 4.053255 4.794782 4.071874 7 N 5.583536 6.085055 4.038437 2.738836 1.908599 8 N 5.634109 6.220103 2.973667 2.937338 2.483212 9 N 2.563002 5.666267 5.350784 4.202701 5.167499 10 N 9.353705 11.794671 12.286848 11.747788 12.725957 11 C 6.834692 6.604569 4.507145 4.000561 3.130009 12 C 6.900937 6.808775 3.006541 4.229856 3.724808 13 C 4.674239 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961191 16 C 3.610640 2.337243 3.599310 2.811522 3.198956 17 C 4.724774 1.343901 3.985051 4.132022 4.411720 18 C 5.649973 2.403536 3.559962 5.048459 5.356460 19 C 5.836472 3.577123 2.341170 4.852806 5.129214 20 C 5.127276 4.059246 1.353999 3.791950 4.069815 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042409 4.680726 2.908288 3.875455 23 C 1.715336 6.066329 7.074346 4.513443 5.440216 24 C 2.543732 6.207687 6.672921 4.945027 5.919850 25 C 3.989908 7.229154 7.722875 6.399289 7.376657 26 C 4.707320 8.081567 9.056307 7.371522 8.335277 27 C 6.081132 9.169147 10.097960 8.701889 9.672215 28 C 6.768956 9.491039 9.988758 9.169087 10.147505 29 C 6.299566 8.783739 8.803210 8.416191 9.385198 30 C 4.983998 7.642599 7.592650 7.032634 8.001066 31 C 8.198772 10.749509 11.244594 10.595277 11.573606 32 H 7.348953 6.905379 5.481849 4.582764 3.631179 33 H 7.407189 7.256793 2.725754 4.921039 4.569537 34 H 3.018611 2.587638 4.476115 2.442739 2.842227 35 H 6.285867 2.669511 4.491255 6.025092 6.380968 36 H 3.735088 5.614761 3.055815 3.328113 4.062448 37 H 2.445280 6.678291 8.109893 5.281858 6.153194 38 H 4.433347 8.068402 9.393113 7.233351 8.164772 39 H 6.777823 9.914793 11.110799 9.496977 10.454725 40 H 7.123268 9.274514 8.944583 9.028399 9.979602 41 H 4.916997 7.244097 6.670691 6.577843 7.518992 42 H 5.272418 6.494232 2.225721 3.351859 3.511358 43 H 4.670721 6.973357 3.800991 2.603778 2.692835 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202643 6.631721 6.149769 0.000000 10 N 15.705004 14.236692 13.662888 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834767 15.436155 12 C 1.320615 2.198035 1.340119 7.204235 14.605616 13 C 3.609086 2.433097 1.453518 4.888175 12.315458 14 C 4.484004 2.892874 2.443153 3.775323 11.368030 15 C 4.972780 3.805773 3.318905 3.609997 10.981114 16 C 5.597735 4.305532 4.239018 4.034930 11.145310 17 C 6.194036 5.264386 5.171963 4.840982 11.401300 18 C 6.469053 5.932650 5.542198 5.118247 11.272075 19 C 5.715799 5.420869 4.766327 5.066557 11.466059 20 C 4.815665 4.329899 3.560370 4.530877 11.476763 21 C 5.798745 4.358208 3.772315 2.408735 9.944349 22 C 7.093827 5.403578 5.045648 1.298928 8.870311 23 C 9.187224 7.245567 7.168487 2.302758 7.767648 24 C 9.313152 7.569957 7.251334 1.377527 6.860949 25 C 10.645089 8.982922 8.578010 2.458231 5.386504 26 C 11.820490 10.043440 9.749964 3.742852 4.826564 27 C 13.055954 11.343382 10.981323 4.878061 3.505847 28 C 13.238237 11.693916 11.181095 5.072015 2.591290 29 C 12.208334 10.805629 10.183203 4.219053 3.506930 30 C 10.880797 9.433912 8.845033 2.834874 4.828224 31 C 14.597870 13.098619 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202761 33 H 2.148282 3.227062 2.129413 7.348747 14.523533 34 H 5.899905 4.285022 4.496692 4.121349 11.230627 35 H 7.507774 7.015462 6.624486 5.558398 11.031444 36 H 6.055547 4.902426 4.049971 2.562279 9.697845 37 H 10.039425 8.014989 8.054926 3.345665 7.735856 38 H 11.859081 9.958322 9.807018 4.102718 5.627155 39 H 13.963717 12.180894 11.888024 5.843205 3.487289 40 H 12.528794 11.279692 10.551766 4.847800 3.489255 41 H 10.106171 8.806842 8.110798 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117698 43 H 4.151313 2.776757 2.082976 5.066569 12.358660 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612195 1.516171 0.000000 15 C 4.731660 4.148057 2.692723 1.563602 0.000000 16 C 5.132443 5.062405 3.899586 2.590132 1.480741 17 C 5.867315 5.754831 4.988123 3.820770 2.452039 18 C 6.439256 5.894793 5.303421 4.366664 2.817584 19 C 5.903436 4.977915 4.498850 3.876073 2.431467 20 C 4.958849 3.928386 3.173278 2.670066 1.470810 21 C 5.506202 4.804833 2.594685 1.469092 1.578584 22 C 6.625658 6.179685 3.870166 2.618190 2.687878 23 C 8.501736 8.398491 6.064311 4.790499 4.901877 24 C 8.810604 8.385142 6.021591 4.834085 4.744961 25 C 10.213667 9.657648 7.296269 6.185330 5.978910 26 C 11.294005 10.883956 8.493397 7.339847 7.189670 27 C 12.587101 12.074270 9.690148 8.585293 8.363782 28 C 12.906622 12.178421 9.852169 8.844090 8.515868 29 C 11.981617 11.103538 8.848239 7.919879 7.528604 30 C 10.617397 9.800578 7.522742 6.552122 6.202348 31 C 14.303604 13.513957 11.208098 10.236553 9.871998 32 H 1.080547 3.136106 4.464358 4.894641 5.513936 33 H 3.149958 1.079869 2.880973 4.053452 4.430287 34 H 5.197545 5.479514 4.174302 2.767262 2.220008 35 H 7.501004 6.944286 6.341647 5.369186 3.808622 36 H 5.981100 4.911003 2.752457 2.177437 2.208696 37 H 9.265878 9.315645 7.002901 5.730057 5.880673 38 H 11.218139 11.004254 8.612774 7.405086 7.358896 39 H 13.434722 13.015310 10.614146 9.482870 9.297333 40 H 12.413084 11.377953 9.217095 8.392196 7.929531 41 H 9.946230 8.985031 6.792085 5.917253 5.504153 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891905 3.181910 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412283 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647985 22 C 3.121591 4.174626 4.698645 4.621203 3.882738 23 C 4.785883 5.661893 6.402817 6.682497 6.159558 24 C 4.870211 5.629382 6.069194 6.227918 5.781365 25 C 6.118863 6.704861 6.957892 7.136202 6.837808 26 C 7.170687 7.730475 8.093582 8.394618 8.130073 27 C 8.376600 8.835413 9.065515 9.361901 9.187246 28 C 8.673021 9.045940 9.053609 9.244682 9.142632 29 C 7.833384 8.193630 8.059639 8.123906 8.020946 30 C 6.530014 6.990610 6.953346 6.993770 6.790532 31 C 10.033603 10.335263 10.259517 10.452753 10.419139 32 H 5.683714 6.352588 7.050798 6.664122 5.818020 33 H 5.512087 6.108349 5.997766 4.906470 3.912800 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159376 3.324211 36 H 3.479081 4.392220 4.390446 3.713416 2.720268 37 H 5.619681 6.445038 7.273493 7.654801 7.171867 38 H 7.207308 7.828944 8.374268 8.754162 8.438682 39 H 9.226029 9.678048 9.979007 10.341494 10.175448 40 H 8.335857 8.617462 8.306491 8.277391 8.240753 41 H 5.999218 6.448044 6.267610 6.160346 5.941906 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863439 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727504 3.025041 2.507843 1.399269 27 C 7.282344 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772729 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229147 32 H 6.338139 7.345652 9.049409 9.481288 10.915272 33 H 5.014016 6.460814 8.788440 8.611787 9.788546 34 H 2.958761 3.085243 4.333428 4.716021 6.054146 35 H 4.906551 5.345608 6.812936 6.394503 7.102569 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725610 2.737187 2.160209 39 H 8.228349 6.870163 5.066406 4.650823 3.402214 40 H 6.929790 6.143201 5.894755 4.629098 3.402293 41 H 4.454522 3.723689 4.037669 2.672581 2.142902 42 H 2.760804 4.149637 6.477904 6.206920 7.349206 43 H 3.054661 4.068437 6.032758 6.077622 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433932 2.453074 3.718400 32 H 11.929155 13.251453 13.649175 12.782022 11.406995 33 H 11.075714 12.195965 12.177652 11.026462 9.778885 34 H 6.963870 8.241724 8.708389 8.008041 6.685920 35 H 8.175134 9.033817 8.953226 7.990001 7.009642 36 H 6.265372 7.323525 7.298478 6.198995 4.910464 37 H 2.912973 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628814 9.735899 9.743111 8.636445 7.371679 43 H 8.471494 9.675030 9.898405 8.962384 7.650841 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464591 4.165145 0.000000 34 H 10.099735 5.614551 6.077579 0.000000 35 H 10.073735 8.081557 6.991997 4.187408 0.000000 36 H 8.612409 6.909140 4.890150 3.967740 5.156852 37 H 6.630015 9.733928 9.761041 5.041219 7.628315 38 H 4.579614 11.774446 11.296485 6.840818 8.508411 39 H 2.672859 14.056277 13.178016 9.011598 9.923327 40 H 2.673562 13.262164 11.200373 8.629423 8.180656 41 H 4.594748 10.787897 8.889008 6.301249 6.372921 42 H 11.045036 5.197813 2.576430 4.786305 6.235072 43 H 11.252544 4.795469 3.548613 4.771524 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629239 2.244677 0.000000 39 H 8.327348 4.695985 2.451711 0.000000 40 H 6.507745 6.336549 4.950243 4.296534 0.000000 41 H 4.091409 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879409 10.712772 8.882927 43 H 3.189329 6.905933 8.535981 10.559263 9.376702 41 42 43 41 H 0.000000 42 H 6.533391 0.000000 43 H 6.995699 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8968011099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= -0.000020 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1769 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2187 184. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001019 0.000000222 -0.000000434 2 9 0.000000520 0.000001953 -0.000000444 3 9 0.000001297 -0.000000256 0.000000582 4 8 -0.000000552 -0.000000071 -0.000000207 5 1 -0.000000547 -0.000000048 -0.000000155 6 7 0.000000757 -0.000000461 0.000000462 7 7 -0.000000120 -0.000000337 0.000000072 8 7 0.000000346 -0.000000627 0.000000342 9 7 -0.000000208 -0.000000124 -0.000000153 10 7 -0.000000481 -0.000000125 0.000000161 11 6 0.000000211 -0.000000195 0.000000107 12 6 0.000000811 -0.000000695 0.000000458 13 6 0.000000169 -0.000000825 0.000000367 14 6 -0.000000046 -0.000000281 0.000000194 15 6 0.000000425 0.000000226 0.000000093 16 6 0.000000379 0.000000877 -0.000000145 17 6 0.000000776 0.000001283 -0.000000100 18 6 0.000001259 0.000001274 0.000000049 19 6 0.000001617 0.000000823 0.000000306 20 6 0.000001257 0.000000083 0.000000390 21 6 0.000000077 -0.000000296 0.000000143 22 6 -0.000000298 -0.000000146 -0.000000176 23 6 -0.000001201 0.000000102 -0.000000515 24 6 -0.000000763 -0.000000074 -0.000000188 25 6 -0.000000663 -0.000000066 -0.000000212 26 6 -0.000001200 0.000000060 -0.000000372 27 6 -0.000001064 0.000000182 -0.000000387 28 6 -0.000000543 -0.000000095 -0.000000071 29 6 -0.000000106 -0.000000399 0.000000198 30 6 -0.000000092 -0.000000173 0.000000107 31 6 -0.000000350 -0.000000418 -0.000000572 32 1 -0.000000029 0.000000023 -0.000000010 33 1 0.000001215 -0.000000947 0.000000746 34 1 -0.000000175 0.000000999 -0.000000370 35 1 0.000001570 0.000001609 0.000000071 36 1 0.000000370 -0.000000644 0.000000321 37 1 -0.000001629 0.000000308 -0.000000681 38 1 -0.000001594 0.000000249 -0.000000675 39 1 -0.000001474 0.000000172 -0.000000628 40 1 0.000000406 -0.000000499 0.000000270 41 1 0.000000294 -0.000000393 0.000000211 42 1 0.000000597 -0.000001045 0.000000539 43 1 -0.000000200 -0.000001205 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000650 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 0.000000057 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities 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= -8.64D-12 DEPred=-2.80D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.38768567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16166 0.83834 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 -0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 0.00000 0.00000 3.24152 R3 2.53961 0.00000 -0.00000 0.00000 -0.00000 2.53961 R4 2.55869 -0.00000 -0.00000 0.00000 -0.00000 2.55869 R5 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 R6 2.60730 -0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 -0.00000 0.00000 -0.00000 2.49560 R9 2.56065 0.00000 -0.00000 0.00000 -0.00000 2.56065 R10 2.49294 0.00000 0.00000 -0.00000 0.00000 2.49294 R11 2.53246 0.00000 -0.00000 0.00000 -0.00000 2.53246 R12 2.74675 0.00000 0.00000 -0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 0.00000 0.00000 -0.00000 0.00000 2.18709 R16 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.04066 -0.00000 -0.00000 0.00000 -0.00000 2.04066 R18 2.86515 0.00000 0.00000 -0.00000 0.00000 2.86515 R19 2.05100 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R20 2.06525 -0.00000 -0.00000 0.00000 -0.00000 2.06525 R21 2.95478 -0.00000 -0.00000 -0.00000 -0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 -0.00000 0.00000 -0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 0.00000 2.73691 R29 2.54443 0.00000 -0.00000 0.00000 0.00000 2.54443 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51541 0.00000 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-0.00051 D109 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D111 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.034123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709336 5.285934 7.306052 2 9 0 -1.132017 7.888776 3.767519 3 9 0 3.824126 9.716026 3.925541 4 8 0 3.137197 5.681918 4.877140 5 1 0 3.382466 5.430044 3.960825 6 7 0 5.340643 7.387220 0.974996 7 7 0 4.515206 5.989802 2.530329 8 7 0 5.004573 7.109604 3.115726 9 7 0 2.011232 7.549455 8.469799 10 7 0 -0.426750 9.364338 15.448260 11 6 0 4.736978 6.207076 1.248173 12 6 0 5.486759 7.928395 2.170741 13 6 0 4.929781 7.268097 4.558641 14 6 0 3.523756 6.994314 5.055542 15 6 0 2.376772 8.047391 4.913042 16 6 0 1.038658 7.524828 4.553914 17 6 0 0.082886 8.355069 4.103155 18 6 0 0.275937 9.786763 4.206036 19 6 0 1.551928 10.216177 4.186385 20 6 0 2.586365 9.399776 4.374145 21 6 0 3.027486 7.622825 6.287175 22 6 0 2.277763 6.933946 7.357449 23 6 0 1.070692 5.488963 8.885068 24 6 0 1.324048 6.746129 9.352990 25 6 0 0.940340 7.292939 10.667591 26 6 0 0.255340 6.518263 11.610250 27 6 0 -0.098443 7.045797 12.839133 28 6 0 0.231076 8.369215 13.147874 29 6 0 0.915447 9.152988 12.215244 30 6 0 1.264217 8.615030 10.988337 31 6 0 -0.133017 8.920118 14.420706 32 1 0 4.453383 5.489542 0.491667 33 1 0 5.923047 8.890421 2.394965 34 1 0 0.834125 6.469443 4.670654 35 1 0 -0.580752 10.405314 4.467114 36 1 0 3.631566 8.428656 6.690249 37 1 0 0.555335 4.676030 9.373827 38 1 0 -0.006977 5.490366 11.388580 39 1 0 -0.628898 6.437783 13.562632 40 1 0 1.170604 10.178769 12.454924 41 1 0 1.794168 9.215694 10.260141 42 1 0 5.267062 8.269162 4.807787 43 1 0 5.591558 6.537602 5.030682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231566 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308822 0.981443 0.000000 6 N 7.595002 7.067182 4.053254 4.794783 4.071875 7 N 5.583535 6.085052 4.038434 2.738836 1.908598 8 N 5.634109 6.220103 2.973666 2.937338 2.483213 9 N 2.563002 5.666267 5.350785 4.202701 5.167498 10 N 9.353705 11.794676 12.286850 11.747788 12.725957 11 C 6.834692 6.604568 4.507142 4.000561 3.130010 12 C 6.900938 6.808778 3.006542 4.229857 3.724809 13 C 4.674239 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961190 16 C 3.610639 2.337243 3.599310 2.811522 3.198954 17 C 4.724773 1.343901 3.985050 4.132022 4.411719 18 C 5.649972 2.403536 3.559962 5.048459 5.356459 19 C 5.836471 3.577123 2.341170 4.852806 5.129212 20 C 5.127275 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042409 4.680726 2.908288 3.875455 23 C 1.715336 6.066328 7.074346 4.513443 5.440215 24 C 2.543732 6.207687 6.672922 4.945027 5.919849 25 C 3.989908 7.229155 7.722876 6.399289 7.376657 26 C 4.707320 8.081552 9.056306 7.371522 8.335277 27 C 6.081132 9.169136 10.097960 8.701889 9.672215 28 C 6.768956 9.491043 9.988760 9.169087 10.147505 29 C 6.299566 8.783757 8.803215 8.416191 9.385197 30 C 4.983998 7.642617 7.592655 7.032633 8.001065 31 C 8.198772 10.749514 11.244596 10.595277 11.573606 32 H 7.348952 6.905377 5.481845 4.582764 3.631179 33 H 7.407190 7.256798 2.725758 4.921040 4.569538 34 H 3.018610 2.587638 4.476115 2.442739 2.842226 35 H 6.285866 2.669511 4.491255 6.025092 6.380967 36 H 3.735088 5.614761 3.055816 3.328113 4.062448 37 H 2.445280 6.678291 8.109894 5.281858 6.153194 38 H 4.433347 8.068373 9.393110 7.233352 8.164773 39 H 6.777823 9.914774 11.110797 9.496977 10.454725 40 H 7.123268 9.274542 8.944590 9.028398 9.979601 41 H 4.916997 7.244129 6.670698 6.577842 7.518991 42 H 5.272418 6.494233 2.225722 3.351859 3.511358 43 H 4.670721 6.973357 3.800990 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149769 0.000000 10 N 15.705005 14.236691 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605616 13 C 3.609086 2.433097 1.453518 4.888175 12.315456 14 C 4.484005 2.892873 2.443153 3.775323 11.368030 15 C 4.972782 3.805771 3.318904 3.609998 10.981116 16 C 5.597737 4.305529 4.239018 4.034931 11.145313 17 C 6.194039 5.264383 5.171963 4.840982 11.401305 18 C 6.469055 5.932647 5.542198 5.118248 11.272081 19 C 5.715801 5.420865 4.766326 5.066558 11.466064 20 C 4.815666 4.329896 3.560370 4.530878 11.476766 21 C 5.798746 4.358207 3.772315 2.408735 9.944350 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043440 9.749965 3.742852 4.826564 27 C 13.055955 11.343382 10.981324 4.878061 3.505847 28 C 13.238237 11.693915 11.181095 5.072015 2.591290 29 C 12.208335 10.805627 10.183201 4.219053 3.506930 30 C 10.880797 9.433910 8.845031 2.834874 4.828224 31 C 14.597871 13.098618 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348748 14.523534 34 H 5.899907 4.285021 4.496693 4.121348 11.230629 35 H 7.507776 7.015459 6.624486 5.558399 11.031451 36 H 6.055547 4.902425 4.049971 2.562279 9.697844 37 H 10.039426 8.014989 8.054926 3.345665 7.735856 38 H 11.859082 9.958323 9.807022 4.102718 5.627155 39 H 13.963718 12.180895 11.888027 5.843205 3.487289 40 H 12.528795 11.279689 10.551763 4.847800 3.489255 41 H 10.106172 8.806840 8.110794 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117696 43 H 4.151312 2.776758 2.082976 5.066568 12.358657 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731659 4.148059 2.692723 1.563602 0.000000 16 C 5.132442 5.062408 3.899586 2.590132 1.480741 17 C 5.867314 5.754834 4.988123 3.820769 2.452039 18 C 6.439255 5.894796 5.303421 4.366664 2.817584 19 C 5.903434 4.977917 4.498849 3.876073 2.431467 20 C 4.958848 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790499 4.901877 24 C 8.810604 8.385143 6.021591 4.834085 4.744961 25 C 10.213667 9.657649 7.296268 6.185330 5.978910 26 C 11.294005 10.883958 8.493400 7.339848 7.189666 27 C 12.587101 12.074272 9.690150 8.585294 8.363779 28 C 12.906622 12.178422 9.852168 8.844090 8.515870 29 C 11.981617 11.103538 8.848235 7.919879 7.528609 30 C 10.617397 9.800578 7.522738 6.552121 6.202354 31 C 14.303604 13.513957 11.208097 10.236553 9.871999 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197545 5.479517 4.174302 2.767262 2.220008 35 H 7.501003 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752457 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880673 38 H 11.218139 11.004257 8.612780 7.405087 7.358888 39 H 13.434722 13.015312 10.614151 9.482871 9.297327 40 H 12.413083 11.377952 9.217088 8.392195 7.929539 41 H 9.946230 8.985030 6.792077 5.917251 5.504164 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121591 4.174626 4.698645 4.621204 3.882738 23 C 4.785883 5.661892 6.402817 6.682497 6.159558 24 C 4.870211 5.629382 6.069194 6.227919 5.781366 25 C 6.118864 6.704862 6.957893 7.136203 6.837809 26 C 7.170679 7.730464 8.093571 8.394610 8.130068 27 C 8.376594 8.835405 9.065507 9.361895 9.187243 28 C 8.673023 9.045944 9.053613 9.244685 9.142634 29 C 7.833394 8.193644 8.059655 8.123918 8.020954 30 C 6.530025 6.990626 6.953363 6.993783 6.790541 31 C 10.033606 10.335267 10.259522 10.452757 10.419141 32 H 5.683713 6.352586 7.050795 6.664118 5.818017 33 H 5.512092 6.108354 5.997771 4.906475 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392220 4.390446 3.713417 2.720268 37 H 5.619681 6.445038 7.273494 7.654801 7.171867 38 H 7.207292 7.828922 8.374246 8.754147 8.438674 39 H 9.226018 9.678033 9.978991 10.341483 10.175442 40 H 8.335873 8.617485 8.306518 8.277412 8.240765 41 H 5.999238 6.448072 6.267641 6.160370 5.941920 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014018 6.460816 8.788442 8.611789 9.788548 34 H 2.958760 3.085242 4.333427 4.716021 6.054146 35 H 4.906552 5.345609 6.812936 6.394504 7.102571 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454521 3.723689 4.037669 2.672581 2.142902 42 H 2.760804 4.149636 6.477904 6.206920 7.349206 43 H 3.054661 4.068436 6.032758 6.077621 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649175 12.782022 11.406996 33 H 11.075717 12.195968 12.177653 11.026462 9.778884 34 H 6.963861 8.241718 8.708390 8.008050 6.685929 35 H 8.175121 9.033807 8.953231 7.990022 7.009663 36 H 6.265374 7.323526 7.298478 6.198993 4.910461 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628818 9.735901 9.743110 8.636440 7.371674 43 H 8.471500 9.675034 9.898403 8.962376 7.650833 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464593 4.165145 0.000000 34 H 10.099737 5.614550 6.077584 0.000000 35 H 10.073741 8.081554 6.992003 4.187408 0.000000 36 H 8.612409 6.909140 4.890152 3.967740 5.156853 37 H 6.630015 9.733928 9.761042 5.041219 7.628317 38 H 4.579614 11.774445 11.296490 6.840802 8.508385 39 H 2.672859 14.056276 13.178020 9.011587 9.923309 40 H 2.673562 13.262165 11.200372 8.629437 8.180689 41 H 4.594748 10.787898 8.889007 6.301265 6.372958 42 H 11.045035 5.197813 2.576430 4.786306 6.235073 43 H 11.252542 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629243 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507741 6.336549 4.950243 4.296534 0.000000 41 H 4.091404 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879416 10.712777 8.882920 43 H 3.189329 6.905933 8.535993 10.559271 9.376689 41 42 43 41 H 0.000000 42 H 6.533382 0.000000 43 H 6.995684 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967697424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000016 -0.000013 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2466 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3328 3221. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001088 0.000000088 -0.000000456 2 9 0.000000585 0.000001954 -0.000000420 3 9 0.000001369 -0.000000248 0.000000569 4 8 -0.000000569 -0.000000110 -0.000000194 5 1 -0.000000537 -0.000000063 -0.000000162 6 7 0.000000758 -0.000000433 0.000000379 7 7 -0.000000069 -0.000000307 0.000000067 8 7 0.000000340 -0.000000639 0.000000333 9 7 -0.000000262 -0.000000179 0.000000023 10 7 -0.000000410 -0.000000253 -0.000000115 11 6 0.000000172 -0.000000245 0.000000159 12 6 0.000000786 -0.000000717 0.000000558 13 6 0.000000178 -0.000000834 0.000000321 14 6 0.000000008 -0.000000299 0.000000083 15 6 0.000000518 0.000000224 0.000000109 16 6 0.000000262 0.000000887 -0.000000176 17 6 0.000000717 0.000001386 -0.000000150 18 6 0.000001389 0.000001273 0.000000065 19 6 0.000001545 0.000000675 0.000000341 20 6 0.000001104 0.000000267 0.000000348 21 6 0.000000112 -0.000000275 0.000000123 22 6 -0.000000361 -0.000000147 -0.000000043 23 6 -0.000001180 0.000000194 -0.000000514 24 6 -0.000000697 -0.000000000 -0.000000277 25 6 -0.000000651 -0.000000056 -0.000000232 26 6 -0.000001117 0.000000080 -0.000000457 27 6 -0.000001063 0.000000083 -0.000000374 28 6 -0.000000548 -0.000000158 -0.000000116 29 6 -0.000000078 -0.000000306 0.000000103 30 6 -0.000000132 -0.000000289 0.000000017 31 6 -0.000000470 -0.000000194 -0.000000107 32 1 -0.000000022 0.000000028 -0.000000024 33 1 0.000001211 -0.000000929 0.000000742 34 1 -0.000000178 0.000000919 -0.000000370 35 1 0.000001587 0.000001598 0.000000081 36 1 0.000000401 -0.000000593 0.000000351 37 1 -0.000001627 0.000000313 -0.000000702 38 1 -0.000001554 0.000000228 -0.000000647 39 1 -0.000001443 0.000000158 -0.000000584 40 1 0.000000362 -0.000000461 0.000000275 41 1 0.000000249 -0.000000380 0.000000206 42 1 0.000000595 -0.000001031 0.000000548 43 1 -0.000000192 -0.000001215 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000012 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities 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=-2.03D-11 R=-2.68D-01 Trust test=-2.68D-01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00155 0.00290 0.00407 0.00478 0.00939 Eigenvalues --- 0.01149 0.01539 0.01551 0.01601 0.01828 Eigenvalues --- 0.01892 0.01976 0.02030 0.02075 0.02121 Eigenvalues --- 0.02149 0.02174 0.02184 0.02215 0.02219 Eigenvalues --- 0.02234 0.02242 0.02285 0.02357 0.02446 Eigenvalues --- 0.02484 0.02539 0.02601 0.02625 0.02881 Eigenvalues --- 0.03625 0.03782 0.04479 0.05256 0.05710 Eigenvalues --- 0.05863 0.05977 0.06632 0.06657 0.07507 Eigenvalues --- 0.08346 0.08523 0.09253 0.10699 0.12818 Eigenvalues --- 0.13255 0.14378 0.15805 0.15881 0.15940 Eigenvalues --- 0.16001 0.16010 0.16027 0.16048 0.16100 Eigenvalues --- 0.16925 0.17686 0.19840 0.20613 0.21174 Eigenvalues --- 0.22065 0.22537 0.22890 0.23049 0.24007 Eigenvalues --- 0.24158 0.24336 0.24506 0.24902 0.25030 Eigenvalues --- 0.25691 0.25928 0.26455 0.27306 0.28850 Eigenvalues --- 0.29944 0.30029 0.31302 0.32029 0.32580 Eigenvalues --- 0.33331 0.34321 0.34561 0.34966 0.35021 Eigenvalues --- 0.35247 0.35379 0.35400 0.35472 0.35493 Eigenvalues --- 0.35496 0.35690 0.35799 0.35895 0.36030 Eigenvalues --- 0.36201 0.36422 0.36871 0.41120 0.42719 Eigenvalues --- 0.42879 0.44309 0.45460 0.46215 0.46728 Eigenvalues --- 0.46905 0.47699 0.48436 0.49643 0.50464 Eigenvalues --- 0.51831 0.52203 0.52552 0.53028 0.53353 Eigenvalues --- 0.55301 0.56422 0.57025 0.59528 0.60766 Eigenvalues --- 0.65016 0.67765 1.40632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.12964519D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93552 0.06448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 0.00000 0.00000 0.00000 0.00000 3.29577 R2 3.24152 -0.00000 -0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 -0.00000 0.00000 -0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 0.00000 -0.00000 0.00000 0.00000 2.60730 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.49560 0.00000 0.00000 0.00000 0.00000 2.49560 R9 2.56065 -0.00000 0.00000 -0.00000 -0.00000 2.56065 R10 2.49294 -0.00000 -0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 -0.00000 0.00000 -0.00000 -0.00000 2.53246 R12 2.74675 -0.00000 -0.00000 -0.00000 -0.00000 2.74675 R13 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0.00000 0.00000 0.00000 0.00059 D92 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D93 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D94 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 -0.00000 0.00000 -0.00000 3.14015 D100 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D105 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.729040D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.744 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7153 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3439 -DE/DX = 0.0 ! ! R4 R(3,20) 1.354 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9814 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3797 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3534 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3192 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3401 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4535 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2989 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3775 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1574 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0805 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0853 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5636 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4691 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4807 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4708 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5786 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3439 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4483 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3465 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0884 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3311 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4772 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3651 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3993 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3985 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3833 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0838 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3983 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0837 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3973 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4339 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0839 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0826 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9901 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1467 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9392 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8889 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2823 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.026 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6849 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0288 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5044 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6953 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8003 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3828 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7109 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9059 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6936 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2079 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9492 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.303 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4149 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.2192 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.905 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.0447 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.8791 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.9229 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7153 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.5717 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2385 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.3709 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2561 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4974 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3997 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2867 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3086 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8207 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7658 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.4777 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.1387 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.2878 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.6217 -DE/DX = 0.0 ! ! A40 A(18,19,20) 122.6018 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.8023 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.3609 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3237 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.4051 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.181 -DE/DX = 0.0 ! ! A46 A(15,21,22) 123.1549 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.6834 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.0901 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9617 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7836 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2397 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8196 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3572 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8223 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.1961 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0216 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7823 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.5119 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6551 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.833 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8329 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.384 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7831 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.788 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2838 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9282 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9283 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.984 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0877 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7999 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9047 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2954 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.818 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9243 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2577 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9816 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0205 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5755 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.1649 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5027 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8242 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.4781 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.7274 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.7029 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4806 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5524 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4648 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.3137 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.016 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1638 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2941 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7382 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.3198 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.4687 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3468 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.4417 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -50.1148 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.572 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.7867 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 128.8244 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.3673 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.2741 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4791 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.1545 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0779 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9139 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.6573 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.9219 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.8741 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.2805 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.1403 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.8118 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.1774 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.2434 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.2912 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3692 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.9472 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4987 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.0793 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.6581 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.9472 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.1052 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.1839 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.1289 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.6797 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -15.499 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.3096 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.0496 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.1418 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.1366 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.0325 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -143.039 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.8569 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 69.8698 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.2342 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.8745 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.789 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.6806 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.2339 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.6153 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.5903 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.2017 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.5927 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.7901 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 27.8499 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.1848 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -141.1752 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.1337 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 153.4712 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.6318 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.9711 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.9639 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.544 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 70.5948 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -110.8973 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.6468 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 23.8612 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.3568 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6522 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.9947 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0143 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -179.2465 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 0.7556 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 0.7629 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -179.235 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.9643 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0889 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0336 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.9132 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.9848 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.0026 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.0131 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.9995 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0304 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9998 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9173 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0522 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0064 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9694 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.976 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.0002 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0138 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9952 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9896 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.029 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0103 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9769 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9917 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709336 5.285934 7.306052 2 9 0 -1.132017 7.888776 3.767519 3 9 0 3.824126 9.716026 3.925541 4 8 0 3.137197 5.681918 4.877140 5 1 0 3.382466 5.430044 3.960825 6 7 0 5.340643 7.387220 0.974996 7 7 0 4.515206 5.989802 2.530329 8 7 0 5.004573 7.109604 3.115726 9 7 0 2.011232 7.549455 8.469799 10 7 0 -0.426750 9.364338 15.448260 11 6 0 4.736978 6.207076 1.248173 12 6 0 5.486759 7.928395 2.170741 13 6 0 4.929781 7.268097 4.558641 14 6 0 3.523756 6.994314 5.055542 15 6 0 2.376772 8.047391 4.913042 16 6 0 1.038658 7.524828 4.553914 17 6 0 0.082886 8.355069 4.103155 18 6 0 0.275937 9.786763 4.206036 19 6 0 1.551928 10.216177 4.186385 20 6 0 2.586365 9.399776 4.374145 21 6 0 3.027486 7.622825 6.287175 22 6 0 2.277763 6.933946 7.357449 23 6 0 1.070692 5.488963 8.885068 24 6 0 1.324048 6.746129 9.352990 25 6 0 0.940340 7.292939 10.667591 26 6 0 0.255340 6.518263 11.610250 27 6 0 -0.098443 7.045797 12.839133 28 6 0 0.231076 8.369215 13.147874 29 6 0 0.915447 9.152988 12.215244 30 6 0 1.264217 8.615030 10.988337 31 6 0 -0.133017 8.920118 14.420706 32 1 0 4.453383 5.489542 0.491667 33 1 0 5.923047 8.890421 2.394965 34 1 0 0.834125 6.469443 4.670654 35 1 0 -0.580752 10.405314 4.467114 36 1 0 3.631566 8.428656 6.690249 37 1 0 0.555335 4.676030 9.373827 38 1 0 -0.006977 5.490366 11.388580 39 1 0 -0.628898 6.437783 13.562632 40 1 0 1.170604 10.178769 12.454924 41 1 0 1.794168 9.215694 10.260141 42 1 0 5.267062 8.269162 4.807787 43 1 0 5.591558 6.537602 5.030682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231566 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308822 0.981443 0.000000 6 N 7.595002 7.067182 4.053254 4.794783 4.071875 7 N 5.583535 6.085052 4.038434 2.738836 1.908598 8 N 5.634109 6.220103 2.973666 2.937338 2.483213 9 N 2.563002 5.666267 5.350785 4.202701 5.167498 10 N 9.353705 11.794676 12.286850 11.747788 12.725957 11 C 6.834692 6.604568 4.507142 4.000561 3.130010 12 C 6.900938 6.808778 3.006542 4.229857 3.724809 13 C 4.674239 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961190 16 C 3.610639 2.337243 3.599310 2.811522 3.198954 17 C 4.724773 1.343901 3.985050 4.132022 4.411719 18 C 5.649972 2.403536 3.559962 5.048459 5.356459 19 C 5.836471 3.577123 2.341170 4.852806 5.129212 20 C 5.127275 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042409 4.680726 2.908288 3.875455 23 C 1.715336 6.066328 7.074346 4.513443 5.440215 24 C 2.543732 6.207687 6.672922 4.945027 5.919849 25 C 3.989908 7.229155 7.722876 6.399289 7.376657 26 C 4.707320 8.081552 9.056306 7.371522 8.335277 27 C 6.081132 9.169136 10.097960 8.701889 9.672215 28 C 6.768956 9.491043 9.988760 9.169087 10.147505 29 C 6.299566 8.783757 8.803215 8.416191 9.385197 30 C 4.983998 7.642617 7.592655 7.032633 8.001065 31 C 8.198772 10.749514 11.244596 10.595277 11.573606 32 H 7.348952 6.905377 5.481845 4.582764 3.631179 33 H 7.407190 7.256798 2.725758 4.921040 4.569538 34 H 3.018610 2.587638 4.476115 2.442739 2.842226 35 H 6.285866 2.669511 4.491255 6.025092 6.380967 36 H 3.735088 5.614761 3.055816 3.328113 4.062448 37 H 2.445280 6.678291 8.109894 5.281858 6.153194 38 H 4.433347 8.068373 9.393110 7.233352 8.164773 39 H 6.777823 9.914774 11.110797 9.496977 10.454725 40 H 7.123268 9.274542 8.944590 9.028398 9.979601 41 H 4.916997 7.244129 6.670698 6.577842 7.518991 42 H 5.272418 6.494233 2.225722 3.351859 3.511358 43 H 4.670721 6.973357 3.800990 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149769 0.000000 10 N 15.705005 14.236691 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605616 13 C 3.609086 2.433097 1.453518 4.888175 12.315456 14 C 4.484005 2.892873 2.443153 3.775323 11.368030 15 C 4.972782 3.805771 3.318904 3.609998 10.981116 16 C 5.597737 4.305529 4.239018 4.034931 11.145313 17 C 6.194039 5.264383 5.171963 4.840982 11.401305 18 C 6.469055 5.932647 5.542198 5.118248 11.272081 19 C 5.715801 5.420865 4.766326 5.066558 11.466064 20 C 4.815666 4.329896 3.560370 4.530878 11.476766 21 C 5.798746 4.358207 3.772315 2.408735 9.944350 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043440 9.749965 3.742852 4.826564 27 C 13.055955 11.343382 10.981324 4.878061 3.505847 28 C 13.238237 11.693915 11.181095 5.072015 2.591290 29 C 12.208335 10.805627 10.183201 4.219053 3.506930 30 C 10.880797 9.433910 8.845031 2.834874 4.828224 31 C 14.597871 13.098618 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348748 14.523534 34 H 5.899907 4.285021 4.496693 4.121348 11.230629 35 H 7.507776 7.015459 6.624486 5.558399 11.031451 36 H 6.055547 4.902425 4.049971 2.562279 9.697844 37 H 10.039426 8.014989 8.054926 3.345665 7.735856 38 H 11.859082 9.958323 9.807022 4.102718 5.627155 39 H 13.963718 12.180895 11.888027 5.843205 3.487289 40 H 12.528795 11.279689 10.551763 4.847800 3.489255 41 H 10.106172 8.806840 8.110794 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117696 43 H 4.151312 2.776758 2.082976 5.066568 12.358657 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731659 4.148059 2.692723 1.563602 0.000000 16 C 5.132442 5.062408 3.899586 2.590132 1.480741 17 C 5.867314 5.754834 4.988123 3.820769 2.452039 18 C 6.439255 5.894796 5.303421 4.366664 2.817584 19 C 5.903434 4.977917 4.498849 3.876073 2.431467 20 C 4.958848 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790499 4.901877 24 C 8.810604 8.385143 6.021591 4.834085 4.744961 25 C 10.213667 9.657649 7.296268 6.185330 5.978910 26 C 11.294005 10.883958 8.493400 7.339848 7.189666 27 C 12.587101 12.074272 9.690150 8.585294 8.363779 28 C 12.906622 12.178422 9.852168 8.844090 8.515870 29 C 11.981617 11.103538 8.848235 7.919879 7.528609 30 C 10.617397 9.800578 7.522738 6.552121 6.202354 31 C 14.303604 13.513957 11.208097 10.236553 9.871999 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197545 5.479517 4.174302 2.767262 2.220008 35 H 7.501003 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752457 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880673 38 H 11.218139 11.004257 8.612780 7.405087 7.358888 39 H 13.434722 13.015312 10.614151 9.482871 9.297327 40 H 12.413083 11.377952 9.217088 8.392195 7.929539 41 H 9.946230 8.985030 6.792077 5.917251 5.504164 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121591 4.174626 4.698645 4.621204 3.882738 23 C 4.785883 5.661892 6.402817 6.682497 6.159558 24 C 4.870211 5.629382 6.069194 6.227919 5.781366 25 C 6.118864 6.704862 6.957893 7.136203 6.837809 26 C 7.170679 7.730464 8.093571 8.394610 8.130068 27 C 8.376594 8.835405 9.065507 9.361895 9.187243 28 C 8.673023 9.045944 9.053613 9.244685 9.142634 29 C 7.833394 8.193644 8.059655 8.123918 8.020954 30 C 6.530025 6.990626 6.953363 6.993783 6.790541 31 C 10.033606 10.335267 10.259522 10.452757 10.419141 32 H 5.683713 6.352586 7.050795 6.664118 5.818017 33 H 5.512092 6.108354 5.997771 4.906475 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392220 4.390446 3.713417 2.720268 37 H 5.619681 6.445038 7.273494 7.654801 7.171867 38 H 7.207292 7.828922 8.374246 8.754147 8.438674 39 H 9.226018 9.678033 9.978991 10.341483 10.175442 40 H 8.335873 8.617485 8.306518 8.277412 8.240765 41 H 5.999238 6.448072 6.267641 6.160370 5.941920 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014018 6.460816 8.788442 8.611789 9.788548 34 H 2.958760 3.085242 4.333427 4.716021 6.054146 35 H 4.906552 5.345609 6.812936 6.394504 7.102571 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454521 3.723689 4.037669 2.672581 2.142902 42 H 2.760804 4.149636 6.477904 6.206920 7.349206 43 H 3.054661 4.068436 6.032758 6.077621 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649175 12.782022 11.406996 33 H 11.075717 12.195968 12.177653 11.026462 9.778884 34 H 6.963861 8.241718 8.708390 8.008050 6.685929 35 H 8.175121 9.033807 8.953231 7.990022 7.009663 36 H 6.265374 7.323526 7.298478 6.198993 4.910461 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628818 9.735901 9.743110 8.636440 7.371674 43 H 8.471500 9.675034 9.898403 8.962376 7.650833 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464593 4.165145 0.000000 34 H 10.099737 5.614550 6.077584 0.000000 35 H 10.073741 8.081554 6.992003 4.187408 0.000000 36 H 8.612409 6.909140 4.890152 3.967740 5.156853 37 H 6.630015 9.733928 9.761042 5.041219 7.628317 38 H 4.579614 11.774445 11.296490 6.840802 8.508385 39 H 2.672859 14.056276 13.178020 9.011587 9.923309 40 H 2.673562 13.262165 11.200372 8.629437 8.180689 41 H 4.594748 10.787898 8.889007 6.301265 6.372958 42 H 11.045035 5.197813 2.576430 4.786306 6.235073 43 H 11.252542 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629243 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507741 6.336549 4.950243 4.296534 0.000000 41 H 4.091404 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879416 10.712777 8.882920 43 H 3.189329 6.905933 8.535993 10.559271 9.376689 41 42 43 41 H 0.000000 42 H 6.533382 0.000000 43 H 6.995684 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00153 -24.79916 -24.78717 -19.25174 -14.51551 Alpha occ. eigenvalues -- -14.45400 -14.42163 -14.41547 -14.41221 -10.37370 Alpha occ. eigenvalues -- -10.36949 -10.35800 -10.34974 -10.34348 -10.33295 Alpha occ. eigenvalues -- -10.32522 -10.32232 -10.31869 -10.31248 -10.31237 Alpha occ. eigenvalues -- -10.31090 -10.30243 -10.30068 -10.29663 -10.28972 Alpha occ. eigenvalues -- -10.28865 -10.28752 -10.28201 -10.27726 -10.25176 Alpha occ. eigenvalues -- -8.06306 -6.02805 -6.02402 -6.02114 -1.31524 Alpha occ. eigenvalues -- -1.30675 -1.18753 -1.15097 -1.06859 -1.00603 Alpha occ. eigenvalues -- -0.99726 -0.99230 -0.96493 -0.94514 -0.93256 Alpha occ. eigenvalues -- -0.89579 -0.88964 -0.84916 -0.84593 -0.83889 Alpha occ. eigenvalues -- -0.83216 -0.80086 -0.74127 -0.72656 -0.72110 Alpha occ. eigenvalues -- -0.70359 -0.70073 -0.69655 -0.68603 -0.65749 Alpha occ. eigenvalues -- -0.64378 -0.63598 -0.63348 -0.62334 -0.61153 Alpha occ. eigenvalues -- -0.60799 -0.59168 -0.58408 -0.56735 -0.56345 Alpha occ. eigenvalues -- -0.55552 -0.54623 -0.54063 -0.53722 -0.53334 Alpha occ. eigenvalues -- -0.52345 -0.51637 -0.51128 -0.50711 -0.50654 Alpha occ. eigenvalues -- -0.50432 -0.49284 -0.48478 -0.47772 -0.47471 Alpha occ. eigenvalues -- -0.47071 -0.45663 -0.44862 -0.44596 -0.44101 Alpha occ. eigenvalues -- -0.43691 -0.43247 -0.42432 -0.41996 -0.40123 Alpha occ. eigenvalues -- -0.39673 -0.38974 -0.36668 -0.36144 -0.35810 Alpha occ. eigenvalues -- -0.35399 -0.34661 -0.34270 -0.33395 -0.32738 Alpha occ. eigenvalues -- -0.30805 -0.28691 -0.27082 Alpha virt. eigenvalues -- -0.05572 -0.02120 0.01358 0.03324 0.04273 Alpha virt. eigenvalues -- 0.06119 0.07566 0.08840 0.08917 0.09438 Alpha virt. eigenvalues -- 0.11018 0.12557 0.13559 0.15196 0.15780 Alpha virt. eigenvalues -- 0.16391 0.16667 0.17550 0.18105 0.18507 Alpha virt. eigenvalues -- 0.18788 0.19747 0.20009 0.20807 0.21232 Alpha virt. eigenvalues -- 0.21804 0.22676 0.23302 0.24297 0.24674 Alpha virt. eigenvalues -- 0.24949 0.25505 0.25931 0.26675 0.28606 Alpha virt. eigenvalues -- 0.28829 0.29707 0.30130 0.30642 0.31136 Alpha virt. eigenvalues -- 0.32612 0.33409 0.34861 0.35518 0.35917 Alpha virt. eigenvalues -- 0.37539 0.38036 0.38467 0.40098 0.40742 Alpha virt. eigenvalues -- 0.41410 0.42296 0.43387 0.44911 0.45658 Alpha virt. eigenvalues -- 0.46218 0.47817 0.48831 0.50716 0.52001 Alpha virt. eigenvalues -- 0.52683 0.53798 0.54939 0.55043 0.55231 Alpha virt. eigenvalues -- 0.56245 0.56667 0.57456 0.57543 0.58181 Alpha virt. eigenvalues -- 0.59023 0.59509 0.59774 0.60327 0.60508 Alpha virt. eigenvalues -- 0.60786 0.61330 0.61554 0.62259 0.62888 Alpha virt. eigenvalues -- 0.63651 0.63759 0.64003 0.64752 0.65212 Alpha virt. eigenvalues -- 0.65565 0.65631 0.66121 0.67322 0.67763 Alpha virt. eigenvalues -- 0.68303 0.68876 0.70158 0.70562 0.70818 Alpha virt. eigenvalues -- 0.71288 0.71384 0.72146 0.72478 0.73394 Alpha virt. eigenvalues -- 0.73555 0.74560 0.75185 0.76066 0.76688 Alpha virt. eigenvalues -- 0.77466 0.78192 0.79318 0.79875 0.81192 Alpha virt. eigenvalues -- 0.81727 0.82366 0.82999 0.83484 0.83975 Alpha virt. eigenvalues -- 0.84033 0.84848 0.85140 0.85506 0.87021 Alpha virt. eigenvalues -- 0.87251 0.88026 0.88178 0.88659 0.89014 Alpha virt. eigenvalues -- 0.89748 0.89946 0.90301 0.91273 0.91672 Alpha virt. eigenvalues -- 0.91963 0.92561 0.93280 0.93930 0.94620 Alpha virt. eigenvalues -- 0.95052 0.96816 0.96909 0.97248 0.98537 Alpha virt. eigenvalues -- 0.99168 0.99632 1.00705 1.02126 1.02558 Alpha virt. eigenvalues -- 1.04061 1.04654 1.05213 1.06234 1.06760 Alpha virt. eigenvalues -- 1.07610 1.08785 1.09347 1.10189 1.10853 Alpha virt. eigenvalues -- 1.13530 1.15428 1.16326 1.17123 1.17704 Alpha virt. eigenvalues -- 1.19886 1.20821 1.21367 1.23034 1.24172 Alpha virt. eigenvalues -- 1.25564 1.25681 1.26355 1.26992 1.29438 Alpha virt. eigenvalues -- 1.29738 1.30967 1.31402 1.33199 1.33376 Alpha virt. eigenvalues -- 1.34979 1.36580 1.37878 1.38279 1.38671 Alpha virt. eigenvalues -- 1.40344 1.40426 1.41045 1.41871 1.42514 Alpha virt. eigenvalues -- 1.43518 1.44051 1.44644 1.45107 1.46224 Alpha virt. eigenvalues -- 1.46674 1.47313 1.48203 1.48599 1.49299 Alpha virt. eigenvalues -- 1.49964 1.51271 1.52123 1.53714 1.54170 Alpha virt. eigenvalues -- 1.55429 1.56478 1.57785 1.58172 1.58565 Alpha virt. eigenvalues -- 1.59256 1.59703 1.59782 1.61418 1.62912 Alpha virt. eigenvalues -- 1.64979 1.67657 1.69453 1.71357 1.72125 Alpha virt. eigenvalues -- 1.72750 1.73561 1.74526 1.77880 1.78650 Alpha virt. eigenvalues -- 1.78905 1.80180 1.81573 1.82151 1.84182 Alpha virt. eigenvalues -- 1.84522 1.85360 1.86947 1.87209 1.87494 Alpha virt. eigenvalues -- 1.88028 1.88778 1.89692 1.89968 1.91899 Alpha virt. eigenvalues -- 1.93509 1.93785 1.94502 1.94823 1.96291 Alpha virt. eigenvalues -- 1.96930 1.98522 1.98688 1.99383 2.00014 Alpha virt. eigenvalues -- 2.00900 2.01094 2.01407 2.02372 2.03703 Alpha virt. eigenvalues -- 2.03885 2.04062 2.04962 2.05401 2.06248 Alpha virt. eigenvalues -- 2.07179 2.07716 2.08306 2.09351 2.10254 Alpha virt. eigenvalues -- 2.11622 2.12832 2.13540 2.13946 2.15461 Alpha virt. eigenvalues -- 2.17011 2.17371 2.18069 2.18670 2.19539 Alpha virt. eigenvalues -- 2.20722 2.21685 2.22344 2.24312 2.24895 Alpha virt. eigenvalues -- 2.26485 2.26701 2.28420 2.29670 2.31292 Alpha virt. eigenvalues -- 2.32304 2.33843 2.34308 2.34819 2.35150 Alpha virt. eigenvalues -- 2.35914 2.36813 2.37311 2.37533 2.39645 Alpha virt. eigenvalues -- 2.40761 2.42382 2.42811 2.43873 2.45209 Alpha virt. eigenvalues -- 2.45761 2.46568 2.47206 2.47954 2.48416 Alpha virt. eigenvalues -- 2.49237 2.51072 2.52075 2.52565 2.53851 Alpha virt. eigenvalues -- 2.54121 2.55225 2.55903 2.56271 2.56625 Alpha virt. eigenvalues -- 2.57266 2.59812 2.60401 2.60897 2.63381 Alpha virt. eigenvalues -- 2.64146 2.64600 2.65491 2.66424 2.66570 Alpha virt. eigenvalues -- 2.66791 2.67904 2.69004 2.69202 2.69766 Alpha virt. eigenvalues -- 2.70574 2.71397 2.72700 2.73698 2.74063 Alpha virt. eigenvalues -- 2.74829 2.75555 2.76412 2.77065 2.80477 Alpha virt. eigenvalues -- 2.80920 2.83200 2.84163 2.84605 2.86150 Alpha virt. eigenvalues -- 2.87429 2.89964 2.90688 2.91264 2.92282 Alpha virt. eigenvalues -- 2.93329 2.94122 2.96395 2.97412 2.99633 Alpha virt. eigenvalues -- 3.01898 3.03421 3.04423 3.08983 3.10653 Alpha virt. eigenvalues -- 3.11968 3.12254 3.13344 3.15594 3.16106 Alpha virt. eigenvalues -- 3.19206 3.22767 3.25626 3.26100 3.27056 Alpha virt. eigenvalues -- 3.32449 3.33515 3.33831 3.37252 3.43569 Alpha virt. eigenvalues -- 3.47422 3.47807 3.49658 3.52142 3.54484 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.033342 9 N 0.004611 0.000006 0.000001 -0.000004 0.018612 -0.000003 10 N 0.000000 -0.000001 0.000540 0.000524 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000227 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002652 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.376219 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024306 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001619 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000206 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000011 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000127 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000390 21 C -0.000070 0.000000 0.000000 -0.000000 -0.000044 0.000343 22 C 0.001849 -0.000001 -0.000000 0.000000 -0.000343 0.000242 23 C 0.357805 0.004792 0.000006 0.000001 0.000640 -0.000000 24 C -0.003101 -0.012181 -0.000180 -0.000178 -0.012264 0.000000 25 C -0.006940 -0.034326 0.002748 0.002999 -0.040357 0.000000 26 C 0.002661 0.370754 -0.028889 0.000576 0.004906 -0.000000 27 C 0.000122 -0.034126 0.377211 0.004193 0.000494 -0.000000 28 C -0.000000 0.003549 -0.040454 -0.041486 0.003741 0.000000 29 C 0.000003 0.000562 0.004128 0.377944 -0.036438 -0.000000 30 C -0.000257 0.005038 0.000624 -0.029013 0.374691 -0.000000 31 C 0.000000 -0.000225 -0.005973 -0.006141 -0.000204 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001533 34 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000088 0.001780 37 H 0.501810 0.001899 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001899 0.579784 -0.004836 0.000015 -0.000138 0.000000 39 H -0.000001 -0.004836 0.559488 -0.000139 0.000014 0.000000 40 H 0.000000 0.000015 -0.000139 0.560519 -0.004781 -0.000000 41 H -0.000011 -0.000138 0.000014 -0.004781 0.560435 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.522596 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.021176 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000091 5 H 0.000227 6 N -0.000161 7 N -0.000051 8 N -0.041179 9 N -0.000003 10 N 0.000000 11 C 0.000156 12 C 0.001351 13 C 0.379718 14 C -0.039622 15 C 0.005507 16 C -0.000079 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000104 21 C -0.004039 22 C -0.000047 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000011 34 H -0.000008 35 H -0.000000 36 H 0.000655 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.021176 43 H 0.543541 Mulliken charges: 1 1 S 0.297772 2 F -0.291656 3 F -0.282988 4 O -0.565269 5 H 0.351260 6 N -0.487770 7 N -0.324921 8 N -0.245672 9 N -0.485041 10 N -0.491220 11 C 0.227131 12 C 0.283313 13 C -0.072359 14 C 0.313879 15 C -0.105579 16 C -0.120743 17 C 0.320330 18 C -0.140874 19 C -0.144162 20 C 0.323476 21 C -0.144668 22 C 0.109640 23 C -0.350508 24 C 0.258614 25 C 0.092654 26 C -0.136714 27 C -0.094757 28 C 0.080917 29 C -0.088592 30 C -0.127096 31 C 0.229892 32 H 0.147323 33 H 0.169568 34 H 0.148221 35 H 0.141235 36 H 0.177660 37 H 0.167967 38 H 0.119425 39 H 0.135714 40 H 0.134972 41 H 0.130825 42 H 0.163998 43 H 0.174804 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297772 2 F -0.291656 3 F -0.282988 4 O -0.214009 6 N -0.487770 7 N -0.324921 8 N -0.245672 9 N -0.485041 10 N -0.491220 11 C 0.374453 12 C 0.452881 13 C 0.266443 14 C 0.313879 15 C -0.105579 16 C 0.027478 17 C 0.320330 18 C 0.000361 19 C -0.144162 20 C 0.323476 21 C 0.032992 22 C 0.109640 23 C -0.182541 24 C 0.258614 25 C 0.092654 26 C -0.017290 27 C 0.040957 28 C 0.080917 29 C 0.046380 30 C 0.003729 31 C 0.229892 Electronic spatial extent (au): = 100039.4953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4106 Y= -4.7734 Z= -2.8595 Tot= 6.5264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.4759 YY= -246.1909 ZZ= -295.0724 XY= 27.4166 XZ= 33.3294 YZ= -69.9166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 76.1039 YY= -13.6112 ZZ= -62.4927 XY= 27.4166 XZ= 33.3294 YZ= -69.9166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -954.4225 YYY= -4811.7480 ZZZ= -6257.1481 XYY= -147.4146 XXY= -1164.1571 XXZ= -1066.6134 XZZ= -108.2678 YZZ= -2924.0808 YYZ= -2100.5503 XYZ= 312.2480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7509.0989 YYYY= -71561.0892 ZZZZ= -116466.3635 XXXY= -6764.0564 XXXZ= -3839.1136 YYYX= -6311.8018 YYYZ= -37529.6854 ZZZX= -2041.5222 ZZZY= -58096.9374 XXYY= -10382.0348 XXZZ= -12061.0250 YYZZ= -39011.9922 XXYZ= -8033.9448 YYXZ= 1189.7147 ZZXY= 66.9750 N-N= 2.858896769742D+03 E-N=-9.823682494882D+03 KE= 1.741374984489D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RCAM-B3LYP\6-31G(d,p)\C21H13F2 N5O1S1\JACOL\26-Mar-2023\0\\# cam-b3lyp/6-31g(d,p) nosymm opt=vtight f req int=ultrafine scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0 ,1\S,1.7093356507,5.2859340753,7.3060517731\F,-1.1320168574,7.88877551 83,3.7675194475\F,3.8241260482,9.7160258142,3.9255409268\O,3.137197332 9,5.6819184671,4.8771396562\H,3.382466193,5.4300439923,3.9608247618\N, 5.3406428353,7.3872201518,0.9749964259\N,4.515205652,5.9898024719,2.53 0328644\N,5.0045731258,7.109604162,3.115726441\N,2.0112317279,7.549455 33,8.4697993746\N,-0.426749906,9.364338395,15.4482601405\C,4.736977733 9,6.207075564,1.2481727543\C,5.4867585577,7.928394826,2.1707409955\C,4 .9297813045,7.2680968754,4.5586407536\C,3.5237556218,6.994313631,5.055 5416324\C,2.3767721191,8.0473913582,4.9130421424\C,1.0386582284,7.5248 277744,4.553913756\C,0.0828860462,8.3550693661,4.1031553275\C,0.275936 8327,9.7867626211,4.2060364091\C,1.5519279259,10.2161773676,4.18638499 65\C,2.5863648508,9.3997756386,4.3741445839\C,3.0274857425,7.622825058 ,6.2871753551\C,2.277762662,6.933946498,7.357449143\C,1.0706922517,5.4 889625061,8.885068235\C,1.324047508,6.746129345,9.3529903031\C,0.94034 028,7.2929385659,10.6675912008\C,0.2553404255,6.5182625568,11.61024987 32\C,-0.0984432822,7.0457966652,12.8391328929\C,0.2310763556,8.3692153 066,13.1478739059\C,0.9154474847,9.1529875669,12.2152436788\C,1.264217 3083,8.6150298784,10.9883370289\C,-0.1330173891,8.9201177505,14.420706 0464\H,4.4533834079,5.4895415357,0.4916665393\H,5.9230467207,8.8904209 115,2.3949645753\H,0.8341249585,6.4694425464,4.6706541631\H,-0.5807524 418,10.4053135528,4.4671141497\H,3.6315660203,8.4286563154,6.690249479 7\H,0.5553345871,4.6760297452,9.3738265919\H,-0.0069772173,5.490366343 7,11.3885802526\H,-0.6288981073,6.4377832521,13.5626318761\H,1.1706042 644,10.1787692222,12.4549238488\H,1.7941677304,9.2156943764,10.2601408 297\H,5.2670616279,8.2691617325,4.8077873934\H,5.5915580787,6.53760236 86,5.0306816948\\Version=ES64L-G16RevA.03\HF=-1754.115954\RMSD=2.772e- 09\RMSF=6.440e-07\Dipole=1.3418367,-1.8779978,-1.1249992\Quadrupole=56 .581373,-10.1195743,-46.4617986,20.3835568,24.7795638,-51.9812913\PG=C 01 [X(C21H13F2N5O1S1)]\\@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 1 days 8 hours 12 minutes 47.0 seconds. Elapsed time: 0 days 8 hours 3 minutes 47.5 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 26 22:50:33 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-40,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-74720.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,1.7093356507,5.2859340753,7.3060517731 F,0,-1.1320168574,7.8887755183,3.7675194475 F,0,3.8241260482,9.7160258142,3.9255409268 O,0,3.1371973329,5.6819184671,4.8771396562 H,0,3.382466193,5.4300439923,3.9608247618 N,0,5.3406428353,7.3872201518,0.9749964259 N,0,4.515205652,5.9898024719,2.530328644 N,0,5.0045731258,7.109604162,3.115726441 N,0,2.0112317279,7.54945533,8.4697993746 N,0,-0.426749906,9.364338395,15.4482601405 C,0,4.7369777339,6.207075564,1.2481727543 C,0,5.4867585577,7.928394826,2.1707409955 C,0,4.9297813045,7.2680968754,4.5586407536 C,0,3.5237556218,6.994313631,5.0555416324 C,0,2.3767721191,8.0473913582,4.9130421424 C,0,1.0386582284,7.5248277744,4.553913756 C,0,0.0828860462,8.3550693661,4.1031553275 C,0,0.2759368327,9.7867626211,4.2060364091 C,0,1.5519279259,10.2161773676,4.1863849965 C,0,2.5863648508,9.3997756386,4.3741445839 C,0,3.0274857425,7.622825058,6.2871753551 C,0,2.277762662,6.933946498,7.357449143 C,0,1.0706922517,5.4889625061,8.885068235 C,0,1.324047508,6.746129345,9.3529903031 C,0,0.94034028,7.2929385659,10.6675912008 C,0,0.2553404255,6.5182625568,11.6102498732 C,0,-0.0984432822,7.0457966652,12.8391328929 C,0,0.2310763556,8.3692153066,13.1478739059 C,0,0.9154474847,9.1529875669,12.2152436788 C,0,1.2642173083,8.6150298784,10.9883370289 C,0,-0.1330173891,8.9201177505,14.4207060464 H,0,4.4533834079,5.4895415357,0.4916665393 H,0,5.9230467207,8.8904209115,2.3949645753 H,0,0.8341249585,6.4694425464,4.6706541631 H,0,-0.5807524418,10.4053135528,4.4671141497 H,0,3.6315660203,8.4286563154,6.6902494797 H,0,0.5553345871,4.6760297452,9.3738265919 H,0,-0.0069772173,5.4903663437,11.3885802526 H,0,-0.6288981073,6.4377832521,13.5626318761 H,0,1.1706042644,10.1787692222,12.4549238488 H,0,1.7941677304,9.2156943764,10.2601408297 H,0,5.2670616279,8.2691617325,4.8077873934 H,0,5.5915580787,6.5376023686,5.0306816948 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.744 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.7153 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3439 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.354 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9814 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.3797 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3534 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3206 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.355 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3192 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3401 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4535 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.2989 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3775 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1574 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5162 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0853 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5636 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4691 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4807 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.4708 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.5786 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3439 calculate D2E/DX2 analytically ! ! R27 R(16,34) 1.0813 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4483 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.3465 calculate D2E/DX2 analytically ! ! R30 R(18,35) 1.0884 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.3311 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.4772 calculate D2E/DX2 analytically ! ! R33 R(21,36) 1.0848 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.3651 calculate D2E/DX2 analytically ! ! R35 R(23,37) 1.0795 calculate D2E/DX2 analytically ! ! R36 R(24,25) 1.4746 calculate D2E/DX2 analytically ! ! R37 R(25,26) 1.3993 calculate D2E/DX2 analytically ! ! R38 R(25,30) 1.3985 calculate D2E/DX2 analytically ! ! R39 R(26,27) 1.3833 calculate D2E/DX2 analytically ! ! R40 R(26,38) 1.0838 calculate D2E/DX2 analytically ! ! R41 R(27,28) 1.3983 calculate D2E/DX2 analytically ! ! R42 R(27,39) 1.0837 calculate D2E/DX2 analytically ! ! R43 R(28,29) 1.3973 calculate D2E/DX2 analytically ! ! R44 R(28,31) 1.4339 calculate D2E/DX2 analytically ! ! R45 R(29,30) 1.3843 calculate D2E/DX2 analytically ! ! R46 R(29,40) 1.0839 calculate D2E/DX2 analytically ! ! R47 R(30,41) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.9901 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 107.1467 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.9392 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.8889 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.2823 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.026 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 130.6849 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0288 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.5044 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.6953 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.8003 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3828 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.7109 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9059 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.6936 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 108.2079 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.9492 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 112.303 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.4149 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.2192 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 112.905 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 115.0447 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 114.8791 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 121.9229 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 120.7153 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 116.5717 calculate D2E/DX2 analytically ! ! A27 A(14,15,20) 123.2385 calculate D2E/DX2 analytically ! ! A28 A(16,15,20) 111.3709 calculate D2E/DX2 analytically ! ! A29 A(16,15,21) 119.2561 calculate D2E/DX2 analytically ! ! A30 A(20,15,21) 120.4974 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.3997 calculate D2E/DX2 analytically ! ! A32 A(15,16,34) 119.2867 calculate D2E/DX2 analytically ! ! A33 A(17,16,34) 120.3086 calculate D2E/DX2 analytically ! ! A34 A(2,17,16) 120.8207 calculate D2E/DX2 analytically ! ! A35 A(2,17,18) 118.7658 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 119.4777 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 116.1387 calculate D2E/DX2 analytically ! ! A38 A(17,18,35) 118.2878 calculate D2E/DX2 analytically ! ! A39 A(19,18,35) 124.6217 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 122.6018 calculate D2E/DX2 analytically ! ! A41 A(3,20,15) 117.8023 calculate D2E/DX2 analytically ! ! A42 A(3,20,19) 121.3609 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.3237 calculate D2E/DX2 analytically ! ! A44 A(14,21,22) 125.4051 calculate D2E/DX2 analytically ! ! A45 A(14,21,36) 116.181 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 123.1549 calculate D2E/DX2 analytically ! ! A47 A(15,21,36) 110.6834 calculate D2E/DX2 analytically ! ! A48 A(22,21,36) 111.0901 calculate D2E/DX2 analytically ! ! A49 A(1,22,9) 113.9617 calculate D2E/DX2 analytically ! ! A50 A(1,22,21) 125.7836 calculate D2E/DX2 analytically ! ! A51 A(9,22,21) 120.2397 calculate D2E/DX2 analytically ! ! A52 A(1,23,24) 110.8196 calculate D2E/DX2 analytically ! ! A53 A(1,23,37) 120.3572 calculate D2E/DX2 analytically ! ! A54 A(24,23,37) 128.8223 calculate D2E/DX2 analytically ! ! A55 A(9,24,23) 114.1961 calculate D2E/DX2 analytically ! ! A56 A(9,24,25) 119.0216 calculate D2E/DX2 analytically ! ! A57 A(23,24,25) 126.7823 calculate D2E/DX2 analytically ! ! A58 A(24,25,26) 121.5119 calculate D2E/DX2 analytically ! ! A59 A(24,25,30) 119.6551 calculate D2E/DX2 analytically ! ! A60 A(26,25,30) 118.833 calculate D2E/DX2 analytically ! ! A61 A(25,26,27) 120.8329 calculate D2E/DX2 analytically ! ! A62 A(25,26,38) 120.384 calculate D2E/DX2 analytically ! ! A63 A(27,26,38) 118.7831 calculate D2E/DX2 analytically ! ! A64 A(26,27,28) 119.788 calculate D2E/DX2 analytically ! ! A65 A(26,27,39) 120.2838 calculate D2E/DX2 analytically ! ! A66 A(28,27,39) 119.9282 calculate D2E/DX2 analytically ! ! A67 A(27,28,29) 119.9283 calculate D2E/DX2 analytically ! ! A68 A(27,28,31) 119.984 calculate D2E/DX2 analytically ! ! A69 A(29,28,31) 120.0877 calculate D2E/DX2 analytically ! ! A70 A(28,29,30) 119.7999 calculate D2E/DX2 analytically ! ! A71 A(28,29,40) 119.9047 calculate D2E/DX2 analytically ! ! A72 A(30,29,40) 120.2954 calculate D2E/DX2 analytically ! ! A73 A(25,30,29) 120.818 calculate D2E/DX2 analytically ! ! A74 A(25,30,41) 118.9243 calculate D2E/DX2 analytically ! ! A75 A(29,30,41) 120.2577 calculate D2E/DX2 analytically ! ! A76 L(10,31,28,39,-1) 179.9816 calculate D2E/DX2 analytically ! ! A77 L(10,31,28,39,-2) 180.0205 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) 0.5755 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 179.1649 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.5027 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.8242 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -46.4781 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) 99.7274 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 169.7029 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) -0.4806 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5524 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) 0.4648 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -179.3137 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) 0.016 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) 179.1638 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2941 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.7382 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) -0.3198 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.4687 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) -179.3468 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) 0.4417 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) -50.1148 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -173.572 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) 67.7867 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) 128.8244 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 5.3673 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) -113.2741 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) -0.4791 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -179.1545 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) 0.0779 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9139 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.6573 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -77.9219 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -152.8741 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -173.2805 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 43.1403 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -31.8118 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -53.1774 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) 163.2434 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 88.2912 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.3692 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -146.9472 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 140.4987 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -4.0793 calculate D2E/DX2 analytically ! ! D43 D(4,14,21,22) 5.6581 calculate D2E/DX2 analytically ! ! D44 D(4,14,21,36) 152.9472 calculate D2E/DX2 analytically ! ! D45 D(13,14,21,22) -135.1052 calculate D2E/DX2 analytically ! ! D46 D(13,14,21,36) 12.1839 calculate D2E/DX2 analytically ! ! D47 D(14,15,16,17) -164.1289 calculate D2E/DX2 analytically ! ! D48 D(14,15,16,34) 16.6797 calculate D2E/DX2 analytically ! ! D49 D(20,15,16,17) -15.499 calculate D2E/DX2 analytically ! ! D50 D(20,15,16,34) 165.3096 calculate D2E/DX2 analytically ! ! D51 D(21,15,16,17) 132.0496 calculate D2E/DX2 analytically ! ! D52 D(21,15,16,34) -47.1418 calculate D2E/DX2 analytically ! ! D53 D(14,15,20,3) 3.1366 calculate D2E/DX2 analytically ! ! D54 D(14,15,20,19) 175.0325 calculate D2E/DX2 analytically ! ! D55 D(16,15,20,3) -143.039 calculate D2E/DX2 analytically ! ! D56 D(16,15,20,19) 28.8569 calculate D2E/DX2 analytically ! ! D57 D(21,15,20,3) 69.8698 calculate D2E/DX2 analytically ! ! D58 D(21,15,20,19) -118.2342 calculate D2E/DX2 analytically ! ! D59 D(16,15,21,22) -11.8745 calculate D2E/DX2 analytically ! ! D60 D(16,15,21,36) -146.789 calculate D2E/DX2 analytically ! ! D61 D(20,15,21,22) 132.6806 calculate D2E/DX2 analytically ! ! D62 D(20,15,21,36) -2.2339 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,2) 179.6153 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) -11.5903 calculate D2E/DX2 analytically ! ! D65 D(34,16,17,2) -1.2017 calculate D2E/DX2 analytically ! ! D66 D(34,16,17,18) 167.5927 calculate D2E/DX2 analytically ! ! D67 D(2,17,18,19) -162.7901 calculate D2E/DX2 analytically ! ! D68 D(2,17,18,35) 27.8499 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,19) 28.1848 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,35) -141.1752 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,20) -15.1337 calculate D2E/DX2 analytically ! ! D72 D(35,18,19,20) 153.4712 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,3) 157.6318 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,15) -13.9711 calculate D2E/DX2 analytically ! ! D75 D(14,21,22,1) -5.9639 calculate D2E/DX2 analytically ! ! D76 D(14,21,22,9) 172.544 calculate D2E/DX2 analytically ! ! D77 D(15,21,22,1) 70.5948 calculate D2E/DX2 analytically ! ! D78 D(15,21,22,9) -110.8973 calculate D2E/DX2 analytically ! ! D79 D(36,21,22,1) -154.6468 calculate D2E/DX2 analytically ! ! D80 D(36,21,22,9) 23.8612 calculate D2E/DX2 analytically ! ! D81 D(1,23,24,9) 0.3568 calculate D2E/DX2 analytically ! ! D82 D(1,23,24,25) -179.6522 calculate D2E/DX2 analytically ! ! D83 D(37,23,24,9) 179.9947 calculate D2E/DX2 analytically ! ! D84 D(37,23,24,25) -0.0143 calculate D2E/DX2 analytically ! ! D85 D(9,24,25,26) -179.2465 calculate D2E/DX2 analytically ! ! D86 D(9,24,25,30) 0.7556 calculate D2E/DX2 analytically ! ! D87 D(23,24,25,26) 0.7629 calculate D2E/DX2 analytically ! ! D88 D(23,24,25,30) -179.235 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,27) -179.9643 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,38) 0.0889 calculate D2E/DX2 analytically ! ! D91 D(30,25,26,27) 0.0336 calculate D2E/DX2 analytically ! ! D92 D(30,25,26,38) -179.9132 calculate D2E/DX2 analytically ! ! D93 D(24,25,30,29) 179.9848 calculate D2E/DX2 analytically ! ! D94 D(24,25,30,41) -0.0026 calculate D2E/DX2 analytically ! ! D95 D(26,25,30,29) -0.0131 calculate D2E/DX2 analytically ! ! D96 D(26,25,30,41) 179.9995 calculate D2E/DX2 analytically ! ! D97 D(25,26,27,28) -0.0304 calculate D2E/DX2 analytically ! ! D98 D(25,26,27,39) -179.9998 calculate D2E/DX2 analytically ! ! D99 D(38,26,27,28) 179.9173 calculate D2E/DX2 analytically ! ! D100 D(38,26,27,39) -0.0522 calculate D2E/DX2 analytically ! ! D101 D(26,27,28,29) 0.0064 calculate D2E/DX2 analytically ! ! D102 D(26,27,28,31) -179.9694 calculate D2E/DX2 analytically ! ! D103 D(39,27,28,29) 179.976 calculate D2E/DX2 analytically ! ! D104 D(39,27,28,31) 0.0002 calculate D2E/DX2 analytically ! ! D105 D(27,28,29,30) 0.0138 calculate D2E/DX2 analytically ! ! D106 D(27,28,29,40) 179.9952 calculate D2E/DX2 analytically ! ! D107 D(31,28,29,30) 179.9896 calculate D2E/DX2 analytically ! ! D108 D(31,28,29,40) -0.029 calculate D2E/DX2 analytically ! ! D109 D(28,29,30,25) -0.0103 calculate D2E/DX2 analytically ! ! D110 D(28,29,30,41) 179.9769 calculate D2E/DX2 analytically ! ! D111 D(40,29,30,25) -179.9917 calculate D2E/DX2 analytically ! ! D112 D(40,29,30,41) -0.0045 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709336 5.285934 7.306052 2 9 0 -1.132017 7.888776 3.767519 3 9 0 3.824126 9.716026 3.925541 4 8 0 3.137197 5.681918 4.877140 5 1 0 3.382466 5.430044 3.960825 6 7 0 5.340643 7.387220 0.974996 7 7 0 4.515206 5.989802 2.530329 8 7 0 5.004573 7.109604 3.115726 9 7 0 2.011232 7.549455 8.469799 10 7 0 -0.426750 9.364338 15.448260 11 6 0 4.736978 6.207076 1.248173 12 6 0 5.486759 7.928395 2.170741 13 6 0 4.929781 7.268097 4.558641 14 6 0 3.523756 6.994314 5.055542 15 6 0 2.376772 8.047391 4.913042 16 6 0 1.038658 7.524828 4.553914 17 6 0 0.082886 8.355069 4.103155 18 6 0 0.275937 9.786763 4.206036 19 6 0 1.551928 10.216177 4.186385 20 6 0 2.586365 9.399776 4.374145 21 6 0 3.027486 7.622825 6.287175 22 6 0 2.277763 6.933946 7.357449 23 6 0 1.070692 5.488963 8.885068 24 6 0 1.324048 6.746129 9.352990 25 6 0 0.940340 7.292939 10.667591 26 6 0 0.255340 6.518263 11.610250 27 6 0 -0.098443 7.045797 12.839133 28 6 0 0.231076 8.369215 13.147874 29 6 0 0.915447 9.152988 12.215244 30 6 0 1.264217 8.615030 10.988337 31 6 0 -0.133017 8.920118 14.420706 32 1 0 4.453383 5.489542 0.491667 33 1 0 5.923047 8.890421 2.394965 34 1 0 0.834125 6.469443 4.670654 35 1 0 -0.580752 10.405314 4.467114 36 1 0 3.631566 8.428656 6.690249 37 1 0 0.555335 4.676030 9.373827 38 1 0 -0.006977 5.490366 11.388580 39 1 0 -0.628898 6.437783 13.562632 40 1 0 1.170604 10.178769 12.454924 41 1 0 1.794168 9.215694 10.260141 42 1 0 5.267062 8.269162 4.807787 43 1 0 5.591558 6.537602 5.030682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231566 0.000000 3 F 5.960361 5.284616 0.000000 4 O 2.845208 4.932308 4.201361 0.000000 5 H 3.743084 5.144248 4.308822 0.981443 0.000000 6 N 7.595002 7.067182 4.053254 4.794783 4.071875 7 N 5.583535 6.085052 4.038434 2.738836 1.908598 8 N 5.634109 6.220103 2.973666 2.937338 2.483213 9 N 2.563002 5.666267 5.350785 4.202701 5.167498 10 N 9.353705 11.794676 12.286850 11.747788 12.725957 11 C 6.834692 6.604568 4.507142 4.000561 3.130010 12 C 6.900938 6.808778 3.006542 4.229857 3.724809 13 C 4.674239 6.144633 2.759646 2.414697 2.475885 14 C 3.357898 4.912767 2.962236 1.379723 1.914499 15 C 3.714514 3.694453 2.419573 2.484954 2.961190 16 C 3.610639 2.337243 3.599310 2.811522 3.198954 17 C 4.724773 1.343901 3.985050 4.132022 4.411719 18 C 5.649972 2.403536 3.559962 5.048459 5.356459 19 C 5.836471 3.577123 2.341170 4.852806 5.129212 20 C 5.127275 4.059246 1.353999 3.791950 4.069813 21 C 2.869963 4.870406 3.254757 2.401532 3.216552 22 C 1.744046 5.042409 4.680726 2.908288 3.875455 23 C 1.715336 6.066328 7.074346 4.513443 5.440215 24 C 2.543732 6.207687 6.672922 4.945027 5.919849 25 C 3.989908 7.229155 7.722876 6.399289 7.376657 26 C 4.707320 8.081552 9.056306 7.371522 8.335277 27 C 6.081132 9.169136 10.097960 8.701889 9.672215 28 C 6.768956 9.491043 9.988760 9.169087 10.147505 29 C 6.299566 8.783757 8.803215 8.416191 9.385197 30 C 4.983998 7.642617 7.592655 7.032633 8.001065 31 C 8.198772 10.749514 11.244596 10.595277 11.573606 32 H 7.348952 6.905377 5.481845 4.582764 3.631179 33 H 7.407190 7.256798 2.725758 4.921040 4.569538 34 H 3.018610 2.587638 4.476115 2.442739 2.842226 35 H 6.285866 2.669511 4.491255 6.025092 6.380967 36 H 3.735088 5.614761 3.055816 3.328113 4.062448 37 H 2.445280 6.678291 8.109894 5.281858 6.153194 38 H 4.433347 8.068373 9.393110 7.233352 8.164773 39 H 6.777823 9.914774 11.110797 9.496977 10.454725 40 H 7.123268 9.274542 8.944590 9.028398 9.979601 41 H 4.916997 7.244129 6.670698 6.577842 7.518991 42 H 5.272418 6.494233 2.225722 3.351859 3.511358 43 H 4.670721 6.973357 3.800990 2.603777 2.692836 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184660 1.355038 0.000000 9 N 8.202644 6.631720 6.149769 0.000000 10 N 15.705005 14.236691 13.662887 7.611601 0.000000 11 C 1.353432 1.319210 2.091392 7.834766 15.436155 12 C 1.320615 2.198035 1.340119 7.204236 14.605616 13 C 3.609086 2.433097 1.453518 4.888175 12.315456 14 C 4.484005 2.892873 2.443153 3.775323 11.368030 15 C 4.972782 3.805771 3.318904 3.609998 10.981116 16 C 5.597737 4.305529 4.239018 4.034931 11.145313 17 C 6.194039 5.264383 5.171963 4.840982 11.401305 18 C 6.469055 5.932647 5.542198 5.118248 11.272081 19 C 5.715801 5.420865 4.766326 5.066558 11.466064 20 C 4.815666 4.329896 3.560370 4.530878 11.476766 21 C 5.798746 4.358207 3.772315 2.408735 9.944350 22 C 7.093828 5.403578 5.045648 1.298928 8.870311 23 C 9.187225 7.245566 7.168487 2.302758 7.767648 24 C 9.313153 7.569956 7.251334 1.377527 6.860949 25 C 10.645090 8.982921 8.578010 2.458231 5.386504 26 C 11.820491 10.043440 9.749965 3.742852 4.826564 27 C 13.055955 11.343382 10.981324 4.878061 3.505847 28 C 13.238237 11.693915 11.181095 5.072015 2.591290 29 C 12.208335 10.805627 10.183201 4.219053 3.506930 30 C 10.880797 9.433910 8.845031 2.834874 4.828224 31 C 14.597871 13.098618 12.548919 6.472234 1.157358 32 H 2.149889 2.100054 3.132747 8.594065 16.202760 33 H 2.148282 3.227062 2.129413 7.348748 14.523534 34 H 5.899907 4.285021 4.496693 4.121348 11.230629 35 H 7.507776 7.015459 6.624486 5.558399 11.031451 36 H 6.055547 4.902425 4.049971 2.562279 9.697844 37 H 10.039426 8.014989 8.054926 3.345665 7.735856 38 H 11.859082 9.958323 9.807022 4.102718 5.627155 39 H 13.963718 12.180895 11.888027 5.843205 3.487289 40 H 12.528795 11.279689 10.551763 4.847800 3.489255 41 H 10.106172 8.806840 8.110794 2.455360 5.645454 42 H 3.933640 3.308713 2.067981 4.952650 12.117696 43 H 4.151312 2.776758 2.082976 5.066568 12.358657 11 12 13 14 15 11 C 0.000000 12 C 2.091947 0.000000 13 C 3.481686 2.539347 0.000000 14 C 4.072801 3.612196 1.516171 0.000000 15 C 4.731659 4.148059 2.692723 1.563602 0.000000 16 C 5.132442 5.062408 3.899586 2.590132 1.480741 17 C 5.867314 5.754834 4.988123 3.820769 2.452039 18 C 6.439255 5.894796 5.303421 4.366664 2.817584 19 C 5.903434 4.977917 4.498849 3.876073 2.431467 20 C 4.958848 3.928388 3.173278 2.670066 1.470810 21 C 5.506202 4.804834 2.594685 1.469092 1.578584 22 C 6.625658 6.179686 3.870166 2.618190 2.687878 23 C 8.501736 8.398492 6.064311 4.790499 4.901877 24 C 8.810604 8.385143 6.021591 4.834085 4.744961 25 C 10.213667 9.657649 7.296268 6.185330 5.978910 26 C 11.294005 10.883958 8.493400 7.339848 7.189666 27 C 12.587101 12.074272 9.690150 8.585294 8.363779 28 C 12.906622 12.178422 9.852168 8.844090 8.515870 29 C 11.981617 11.103538 8.848235 7.919879 7.528609 30 C 10.617397 9.800578 7.522738 6.552121 6.202354 31 C 14.303604 13.513957 11.208097 10.236553 9.871999 32 H 1.080547 3.136106 4.464358 4.894640 5.513934 33 H 3.149958 1.079869 2.880973 4.053454 4.430291 34 H 5.197545 5.479517 4.174302 2.767262 2.220008 35 H 7.501003 6.944289 6.341647 5.369186 3.808622 36 H 5.981100 4.911004 2.752457 2.177437 2.208696 37 H 9.265878 9.315646 7.002900 5.730057 5.880673 38 H 11.218139 11.004257 8.612780 7.405087 7.358888 39 H 13.434722 13.015312 10.614151 9.482871 9.297327 40 H 12.413083 11.377952 9.217088 8.392195 7.929539 41 H 9.946230 8.985030 6.792077 5.917251 5.504164 42 H 4.147776 2.668033 1.085340 2.173876 2.900695 43 H 3.891906 3.181909 1.092883 2.117784 3.553611 16 17 18 19 20 16 C 0.000000 17 C 1.343869 0.000000 18 C 2.412284 1.448309 0.000000 19 C 2.764396 2.372495 1.346453 0.000000 20 C 2.437856 2.726216 2.348637 1.331099 0.000000 21 C 2.639931 3.738555 4.072442 3.649119 2.647986 22 C 3.121591 4.174626 4.698645 4.621204 3.882738 23 C 4.785883 5.661892 6.402817 6.682497 6.159558 24 C 4.870211 5.629382 6.069194 6.227919 5.781366 25 C 6.118864 6.704862 6.957893 7.136203 6.837809 26 C 7.170679 7.730464 8.093571 8.394610 8.130068 27 C 8.376594 8.835405 9.065507 9.361895 9.187243 28 C 8.673023 9.045944 9.053613 9.244685 9.142634 29 C 7.833394 8.193644 8.059655 8.123918 8.020954 30 C 6.530025 6.990626 6.953363 6.993783 6.790541 31 C 10.033606 10.335267 10.259522 10.452757 10.419141 32 H 5.683713 6.352586 7.050795 6.664118 5.818017 33 H 5.512092 6.108354 5.997771 4.906475 3.912805 34 H 1.081342 2.107606 3.395888 3.845488 3.427115 35 H 3.305635 2.185494 1.088432 2.159377 3.324211 36 H 3.479081 4.392220 4.390446 3.713417 2.720268 37 H 5.619681 6.445038 7.273494 7.654801 7.171867 38 H 7.207292 7.828922 8.374246 8.754147 8.438674 39 H 9.226018 9.678033 9.978991 10.341483 10.175442 40 H 8.335873 8.617485 8.306518 8.277412 8.240765 41 H 5.999238 6.448072 6.267641 6.160370 5.941920 42 H 4.300916 5.232548 5.251337 4.240192 2.941508 43 H 4.683035 5.874433 6.284339 5.528414 4.201698 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889917 2.424586 0.000000 24 C 3.615179 2.219692 1.365140 0.000000 25 C 4.863440 3.588121 2.539431 1.474587 0.000000 26 C 6.102456 4.727505 3.025041 2.507843 1.399269 27 C 7.282345 5.975594 4.407407 3.777098 2.419864 28 C 7.446220 6.306976 5.212708 4.269676 2.795215 29 C 6.476426 5.511643 4.953711 3.761970 2.419841 30 C 5.118057 4.127549 3.772730 2.484095 1.398463 31 C 8.821909 7.723104 6.623068 5.703596 4.229146 32 H 6.338139 7.345652 9.049408 9.481288 10.915272 33 H 5.014018 6.460816 8.788442 8.611789 9.788548 34 H 2.958760 3.085242 4.333427 4.716021 6.054146 35 H 4.906552 5.345609 6.812936 6.394504 7.102571 36 H 1.084779 2.124170 4.474048 3.904578 4.934754 37 H 4.931790 3.482919 1.079508 2.208317 2.944532 38 H 6.307113 4.853244 2.725609 2.737187 2.160209 39 H 8.228349 6.870164 5.066406 4.650823 3.402214 40 H 6.929789 6.143201 5.894755 4.629099 3.402293 41 H 4.454521 3.723689 4.037669 2.672581 2.142902 42 H 2.760804 4.149636 6.477904 6.206920 7.349206 43 H 3.054661 4.068436 6.032758 6.077621 7.347048 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406429 1.398335 0.000000 29 C 2.782721 2.420220 1.397305 0.000000 30 C 2.408535 2.782945 2.406534 1.384319 0.000000 31 C 3.717310 2.452682 1.433931 2.453074 3.718400 32 H 11.929155 13.251452 13.649175 12.782022 11.406996 33 H 11.075717 12.195968 12.177653 11.026462 9.778884 34 H 6.963861 8.241718 8.708390 8.008050 6.685929 35 H 8.175121 9.033807 8.953231 7.990022 7.009663 36 H 6.265374 7.323526 7.298478 6.198993 4.910461 37 H 2.912972 4.248714 5.290387 5.314742 4.315655 38 H 1.083752 2.128810 3.382241 3.866398 3.397006 39 H 2.144796 1.083750 2.154532 3.401881 3.866689 40 H 3.866586 3.402002 2.153457 1.083872 2.145908 41 H 3.386284 3.865441 3.390986 2.144413 1.082550 42 H 8.628818 9.735901 9.743110 8.636440 7.371674 43 H 8.471500 9.675034 9.898403 8.962376 7.650833 31 32 33 34 35 31 C 0.000000 32 H 15.060613 0.000000 33 H 13.464593 4.165145 0.000000 34 H 10.099737 5.614550 6.077584 0.000000 35 H 10.073741 8.081554 6.992003 4.187408 0.000000 36 H 8.612409 6.909140 4.890152 3.967740 5.156853 37 H 6.630015 9.733928 9.761042 5.041219 7.628317 38 H 4.579614 11.774445 11.296490 6.840802 8.508385 39 H 2.672859 14.056276 13.178020 9.011587 9.923309 40 H 2.673562 13.262165 11.200372 8.629437 8.180689 41 H 4.594748 10.787898 8.889007 6.301265 6.372958 42 H 11.045035 5.197813 2.576430 4.786306 6.235073 43 H 11.252542 4.795470 3.548612 4.771523 7.305766 36 37 38 39 40 36 H 0.000000 37 H 5.544997 0.000000 38 H 6.629243 2.244676 0.000000 39 H 8.327351 4.695985 2.451711 0.000000 40 H 6.507741 6.336549 4.950243 4.296534 0.000000 41 H 4.091404 4.788404 4.289005 4.949190 2.476574 42 H 2.498789 7.480621 8.879416 10.712777 8.882920 43 H 3.189329 6.905933 8.535993 10.559271 9.376689 41 42 43 41 H 0.000000 42 H 6.533382 0.000000 43 H 6.995684 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194847 0.0637210 0.0615852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8967697424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-74720.chk" B after Tr= 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2466 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3328 3221. Error on total polarization charges = 0.00874 SCF Done: E(RCAM-B3LYP) = -1754.11595403 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.6968, EpsInf= 2.3229) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.6968, EpsInf= 2.3229) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.08D+02 6.07D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.78D+01 9.65D-01. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 7.16D-01 1.06D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 7.58D-03 7.89D-03. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.38D-05 5.20D-04. 129 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 2.66D-07 3.31D-05. 113 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.03D-09 2.05D-06. 33 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.90D-12 1.94D-07. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 1.49D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 923 with 132 vectors. Isotropic polarizability for W= 0.000000 339.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00153 -24.79916 -24.78717 -19.25174 -14.51551 Alpha occ. eigenvalues -- -14.45400 -14.42163 -14.41547 -14.41221 -10.37370 Alpha occ. eigenvalues -- -10.36949 -10.35800 -10.34974 -10.34348 -10.33295 Alpha occ. eigenvalues -- -10.32522 -10.32232 -10.31869 -10.31248 -10.31237 Alpha occ. eigenvalues -- -10.31090 -10.30243 -10.30068 -10.29663 -10.28972 Alpha occ. eigenvalues -- -10.28865 -10.28752 -10.28201 -10.27726 -10.25176 Alpha occ. eigenvalues -- -8.06306 -6.02805 -6.02402 -6.02114 -1.31524 Alpha occ. eigenvalues -- -1.30675 -1.18753 -1.15097 -1.06859 -1.00603 Alpha occ. eigenvalues -- -0.99726 -0.99230 -0.96493 -0.94514 -0.93256 Alpha occ. eigenvalues -- -0.89579 -0.88964 -0.84916 -0.84593 -0.83889 Alpha occ. eigenvalues -- -0.83216 -0.80086 -0.74127 -0.72656 -0.72110 Alpha occ. eigenvalues -- -0.70359 -0.70073 -0.69655 -0.68603 -0.65749 Alpha occ. eigenvalues -- -0.64378 -0.63598 -0.63348 -0.62334 -0.61153 Alpha occ. eigenvalues -- -0.60799 -0.59168 -0.58408 -0.56735 -0.56345 Alpha occ. eigenvalues -- -0.55552 -0.54623 -0.54063 -0.53722 -0.53334 Alpha occ. eigenvalues -- -0.52345 -0.51637 -0.51128 -0.50711 -0.50654 Alpha occ. eigenvalues -- -0.50432 -0.49284 -0.48478 -0.47772 -0.47471 Alpha occ. eigenvalues -- -0.47071 -0.45663 -0.44862 -0.44596 -0.44101 Alpha occ. eigenvalues -- -0.43691 -0.43247 -0.42432 -0.41996 -0.40123 Alpha occ. eigenvalues -- -0.39673 -0.38974 -0.36668 -0.36144 -0.35810 Alpha occ. eigenvalues -- -0.35399 -0.34661 -0.34270 -0.33395 -0.32738 Alpha occ. eigenvalues -- -0.30805 -0.28691 -0.27082 Alpha virt. eigenvalues -- -0.05572 -0.02120 0.01358 0.03324 0.04273 Alpha virt. eigenvalues -- 0.06119 0.07566 0.08840 0.08917 0.09438 Alpha virt. eigenvalues -- 0.11018 0.12557 0.13559 0.15196 0.15780 Alpha virt. eigenvalues -- 0.16391 0.16667 0.17550 0.18105 0.18507 Alpha virt. eigenvalues -- 0.18788 0.19747 0.20009 0.20807 0.21232 Alpha virt. eigenvalues -- 0.21804 0.22676 0.23302 0.24297 0.24674 Alpha virt. eigenvalues -- 0.24949 0.25505 0.25931 0.26675 0.28606 Alpha virt. eigenvalues -- 0.28829 0.29707 0.30130 0.30642 0.31136 Alpha virt. eigenvalues -- 0.32612 0.33409 0.34861 0.35518 0.35917 Alpha virt. eigenvalues -- 0.37539 0.38036 0.38467 0.40098 0.40742 Alpha virt. eigenvalues -- 0.41410 0.42296 0.43387 0.44911 0.45658 Alpha virt. eigenvalues -- 0.46218 0.47817 0.48831 0.50716 0.52001 Alpha virt. eigenvalues -- 0.52683 0.53798 0.54939 0.55043 0.55231 Alpha virt. eigenvalues -- 0.56245 0.56667 0.57456 0.57543 0.58181 Alpha virt. eigenvalues -- 0.59023 0.59509 0.59774 0.60327 0.60508 Alpha virt. eigenvalues -- 0.60786 0.61330 0.61554 0.62259 0.62888 Alpha virt. eigenvalues -- 0.63651 0.63759 0.64003 0.64752 0.65212 Alpha virt. eigenvalues -- 0.65565 0.65631 0.66121 0.67322 0.67763 Alpha virt. eigenvalues -- 0.68303 0.68876 0.70158 0.70562 0.70818 Alpha virt. eigenvalues -- 0.71288 0.71384 0.72146 0.72478 0.73394 Alpha virt. eigenvalues -- 0.73555 0.74560 0.75185 0.76066 0.76688 Alpha virt. eigenvalues -- 0.77466 0.78192 0.79318 0.79875 0.81192 Alpha virt. eigenvalues -- 0.81727 0.82366 0.82999 0.83484 0.83975 Alpha virt. eigenvalues -- 0.84033 0.84848 0.85140 0.85506 0.87021 Alpha virt. eigenvalues -- 0.87251 0.88026 0.88178 0.88659 0.89014 Alpha virt. eigenvalues -- 0.89748 0.89946 0.90301 0.91273 0.91672 Alpha virt. eigenvalues -- 0.91963 0.92561 0.93280 0.93930 0.94620 Alpha virt. eigenvalues -- 0.95052 0.96816 0.96909 0.97248 0.98537 Alpha virt. eigenvalues -- 0.99168 0.99632 1.00705 1.02126 1.02558 Alpha virt. eigenvalues -- 1.04061 1.04654 1.05213 1.06234 1.06760 Alpha virt. eigenvalues -- 1.07610 1.08785 1.09347 1.10189 1.10853 Alpha virt. eigenvalues -- 1.13530 1.15428 1.16326 1.17123 1.17704 Alpha virt. eigenvalues -- 1.19886 1.20821 1.21367 1.23034 1.24172 Alpha virt. eigenvalues -- 1.25564 1.25681 1.26355 1.26992 1.29438 Alpha virt. eigenvalues -- 1.29738 1.30967 1.31402 1.33199 1.33376 Alpha virt. eigenvalues -- 1.34979 1.36580 1.37878 1.38279 1.38671 Alpha virt. eigenvalues -- 1.40344 1.40426 1.41045 1.41871 1.42514 Alpha virt. eigenvalues -- 1.43518 1.44051 1.44644 1.45107 1.46224 Alpha virt. eigenvalues -- 1.46674 1.47313 1.48203 1.48599 1.49299 Alpha virt. eigenvalues -- 1.49964 1.51271 1.52123 1.53714 1.54170 Alpha virt. eigenvalues -- 1.55429 1.56478 1.57785 1.58172 1.58565 Alpha virt. eigenvalues -- 1.59256 1.59703 1.59782 1.61418 1.62912 Alpha virt. eigenvalues -- 1.64979 1.67657 1.69453 1.71357 1.72125 Alpha virt. eigenvalues -- 1.72750 1.73561 1.74526 1.77880 1.78650 Alpha virt. eigenvalues -- 1.78905 1.80180 1.81573 1.82151 1.84182 Alpha virt. eigenvalues -- 1.84522 1.85360 1.86947 1.87209 1.87494 Alpha virt. eigenvalues -- 1.88028 1.88778 1.89692 1.89968 1.91899 Alpha virt. eigenvalues -- 1.93509 1.93785 1.94502 1.94823 1.96291 Alpha virt. eigenvalues -- 1.96930 1.98522 1.98688 1.99383 2.00014 Alpha virt. eigenvalues -- 2.00900 2.01094 2.01407 2.02372 2.03703 Alpha virt. eigenvalues -- 2.03885 2.04062 2.04962 2.05401 2.06248 Alpha virt. eigenvalues -- 2.07179 2.07716 2.08306 2.09351 2.10254 Alpha virt. eigenvalues -- 2.11622 2.12832 2.13540 2.13946 2.15461 Alpha virt. eigenvalues -- 2.17011 2.17371 2.18069 2.18670 2.19539 Alpha virt. eigenvalues -- 2.20722 2.21685 2.22344 2.24312 2.24895 Alpha virt. eigenvalues -- 2.26485 2.26701 2.28420 2.29670 2.31292 Alpha virt. eigenvalues -- 2.32304 2.33843 2.34308 2.34819 2.35150 Alpha virt. eigenvalues -- 2.35914 2.36813 2.37311 2.37533 2.39645 Alpha virt. eigenvalues -- 2.40761 2.42382 2.42811 2.43873 2.45209 Alpha virt. eigenvalues -- 2.45761 2.46568 2.47206 2.47954 2.48416 Alpha virt. eigenvalues -- 2.49237 2.51072 2.52075 2.52565 2.53851 Alpha virt. eigenvalues -- 2.54121 2.55225 2.55903 2.56271 2.56625 Alpha virt. eigenvalues -- 2.57266 2.59812 2.60401 2.60897 2.63381 Alpha virt. eigenvalues -- 2.64146 2.64600 2.65491 2.66424 2.66570 Alpha virt. eigenvalues -- 2.66791 2.67904 2.69004 2.69202 2.69766 Alpha virt. eigenvalues -- 2.70574 2.71397 2.72700 2.73698 2.74063 Alpha virt. eigenvalues -- 2.74829 2.75555 2.76412 2.77065 2.80477 Alpha virt. eigenvalues -- 2.80920 2.83200 2.84163 2.84605 2.86150 Alpha virt. eigenvalues -- 2.87429 2.89964 2.90688 2.91264 2.92282 Alpha virt. eigenvalues -- 2.93329 2.94122 2.96395 2.97412 2.99633 Alpha virt. eigenvalues -- 3.01898 3.03421 3.04423 3.08983 3.10653 Alpha virt. eigenvalues -- 3.11968 3.12254 3.13344 3.15594 3.16106 Alpha virt. eigenvalues -- 3.19206 3.22767 3.25626 3.26100 3.27056 Alpha virt. eigenvalues -- 3.32449 3.33515 3.33831 3.37252 3.43569 Alpha virt. eigenvalues -- 3.47422 3.47807 3.49659 3.52142 3.54484 Alpha virt. eigenvalues -- 3.56506 3.59187 3.59521 3.63424 3.67242 Alpha virt. eigenvalues -- 3.83644 3.91515 4.02422 4.07269 4.10657 Alpha virt. eigenvalues -- 4.11635 4.13262 4.16924 4.18720 4.21032 Alpha virt. eigenvalues -- 4.21199 4.22960 4.24881 4.27821 4.33498 Alpha virt. eigenvalues -- 4.36198 4.41715 4.42884 4.45265 4.48070 Alpha virt. eigenvalues -- 4.48777 4.49772 4.52030 4.60107 4.70137 Alpha virt. eigenvalues -- 4.75383 4.77950 4.83988 4.97667 5.17478 Alpha virt. eigenvalues -- 5.45894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326644 -0.000008 0.000000 0.012450 -0.000224 0.000000 2 F -0.000008 9.080161 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.097701 0.000015 0.000008 -0.000056 4 O 0.012450 -0.000000 0.000015 8.159413 0.287078 -0.000018 5 H -0.000224 0.000000 0.000008 0.287078 0.336417 0.000343 6 N 0.000000 0.000000 -0.000056 -0.000018 0.000343 6.703206 7 N 0.000017 -0.000000 -0.000027 -0.024334 0.064418 -0.064251 8 N -0.000006 0.000000 -0.004155 -0.004021 -0.007118 -0.075866 9 N -0.087992 0.000000 -0.000000 0.000073 0.000002 0.000000 10 N -0.000000 0.000000 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0.370754 -0.028889 0.000576 0.004906 -0.000000 27 C 0.000122 -0.034126 0.377211 0.004193 0.000494 -0.000000 28 C -0.000000 0.003549 -0.040454 -0.041486 0.003741 0.000000 29 C 0.000003 0.000562 0.004128 0.377944 -0.036438 -0.000000 30 C -0.000257 0.005038 0.000624 -0.029013 0.374691 -0.000000 31 C 0.000000 -0.000225 -0.005973 -0.006141 -0.000204 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001533 34 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000088 0.001780 37 H 0.501810 0.001899 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001899 0.579784 -0.004836 0.000015 -0.000138 0.000000 39 H -0.000001 -0.004836 0.559488 -0.000139 0.000014 0.000000 40 H 0.000000 0.000015 -0.000139 0.560519 -0.004781 -0.000000 41 H -0.000011 -0.000138 0.000014 -0.004781 0.560435 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.522596 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.021176 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000091 5 H 0.000227 6 N -0.000161 7 N -0.000051 8 N -0.041179 9 N -0.000003 10 N 0.000000 11 C 0.000156 12 C 0.001351 13 C 0.379718 14 C -0.039622 15 C 0.005507 16 C -0.000079 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000104 21 C -0.004039 22 C -0.000047 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000011 34 H -0.000008 35 H -0.000000 36 H 0.000655 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.021176 43 H 0.543541 Mulliken charges: 1 1 S 0.297772 2 F -0.291656 3 F -0.282988 4 O -0.565269 5 H 0.351260 6 N -0.487770 7 N -0.324921 8 N -0.245672 9 N -0.485042 10 N -0.491220 11 C 0.227131 12 C 0.283313 13 C -0.072359 14 C 0.313879 15 C -0.105579 16 C -0.120742 17 C 0.320330 18 C -0.140874 19 C -0.144163 20 C 0.323476 21 C -0.144668 22 C 0.109640 23 C -0.350508 24 C 0.258614 25 C 0.092654 26 C -0.136714 27 C -0.094757 28 C 0.080917 29 C -0.088592 30 C -0.127096 31 C 0.229891 32 H 0.147323 33 H 0.169568 34 H 0.148221 35 H 0.141235 36 H 0.177660 37 H 0.167967 38 H 0.119425 39 H 0.135714 40 H 0.134972 41 H 0.130825 42 H 0.163998 43 H 0.174804 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297772 2 F -0.291656 3 F -0.282988 4 O -0.214009 6 N -0.487770 7 N -0.324921 8 N -0.245672 9 N -0.485042 10 N -0.491220 11 C 0.374453 12 C 0.452881 13 C 0.266443 14 C 0.313879 15 C -0.105579 16 C 0.027478 17 C 0.320330 18 C 0.000361 19 C -0.144163 20 C 0.323476 21 C 0.032992 22 C 0.109640 23 C -0.182541 24 C 0.258614 25 C 0.092654 26 C -0.017290 27 C 0.040957 28 C 0.080917 29 C 0.046380 30 C 0.003729 31 C 0.229891 APT charges: 1 1 S -0.036891 2 F -0.622009 3 F -0.741217 4 O -1.017134 5 H 0.589698 6 N -0.639691 7 N -0.447948 8 N -0.373025 9 N -0.635229 10 N -0.572265 11 C 0.353769 12 C 0.434280 13 C 0.357112 14 C 1.025297 15 C -0.684710 16 C -0.118279 17 C 0.501811 18 C 0.515503 19 C -0.936200 20 C 1.220502 21 C 0.143298 22 C 0.462705 23 C -0.079993 24 C 0.093916 25 C 0.363551 26 C -0.210732 27 C 0.064176 28 C -0.130855 29 C 0.093367 30 C -0.233467 31 C 0.464337 32 H 0.080563 33 H 0.125591 34 H 0.157791 35 H -0.006304 36 H 0.000541 37 H 0.121248 38 H 0.058396 39 H 0.061166 40 H 0.059604 41 H 0.102175 42 H 0.064007 43 H -0.028457 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.036891 2 F -0.622009 3 F -0.741217 4 O -0.427436 6 N -0.639691 7 N -0.447948 8 N -0.373025 9 N -0.635229 10 N -0.572265 11 C 0.434333 12 C 0.559872 13 C 0.392661 14 C 1.025297 15 C -0.684710 16 C 0.039512 17 C 0.501811 18 C 0.509199 19 C -0.936200 20 C 1.220502 21 C 0.143840 22 C 0.462705 23 C 0.041256 24 C 0.093916 25 C 0.363551 26 C -0.152335 27 C 0.125342 28 C -0.130855 29 C 0.152970 30 C -0.131292 31 C 0.464337 Electronic spatial extent (au): = 100039.4953 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4106 Y= -4.7734 Z= -2.8595 Tot= 6.5264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.4758 YY= -246.1910 ZZ= -295.0724 XY= 27.4166 XZ= 33.3294 YZ= -69.9166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 76.1039 YY= -13.6112 ZZ= -62.4927 XY= 27.4166 XZ= 33.3294 YZ= -69.9166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -954.4225 YYY= -4811.7492 ZZZ= -6257.1471 XYY= -147.4147 XXY= -1164.1571 XXZ= -1066.6134 XZZ= -108.2679 YZZ= -2924.0803 YYZ= -2100.5503 XYZ= 312.2480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7509.0990 YYYY= -71561.1044 ZZZZ= -116466.3389 XXXY= -6764.0563 XXXZ= -3839.1138 YYYX= -6311.8035 YYYZ= -37529.6865 ZZZX= -2041.5252 ZZZY= -58096.9240 XXYY= -10382.0345 XXZZ= -12061.0248 YYZZ= -39011.9858 XXYZ= -8033.9447 YYXZ= 1189.7136 ZZXY= 66.9735 N-N= 2.858896769742D+03 E-N=-9.823682489927D+03 KE= 1.741374983906D+03 Exact polarizability: 253.372 3.152 343.870 -64.477 24.464 421.206 Approx polarizability: 266.561 17.134 369.548 -45.211 22.321 370.305 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4951 -0.0015 -0.0013 -0.0004 2.1164 4.0158 Low frequencies --- 11.8049 17.5565 28.9856 Diagonal vibrational polarizability: 277.7791729 244.4148837 71.2571811 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.6664 17.5117 28.9805 Red. masses -- 8.0004 4.1645 9.7154 Frc consts -- 0.0006 0.0008 0.0048 IR Inten -- 1.0751 0.1943 2.2484 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 0.06 -0.04 -0.07 0.02 -0.02 -0.02 -0.04 0.04 2 9 0.01 -0.11 -0.19 0.01 0.02 -0.07 0.14 -0.10 -0.27 3 9 -0.05 0.02 -0.01 0.01 -0.00 0.01 0.12 0.02 0.28 4 8 0.01 0.02 0.03 -0.02 0.00 0.00 0.01 -0.05 0.02 5 1 0.05 0.01 0.05 -0.01 0.00 0.01 -0.04 -0.02 0.00 6 7 0.12 -0.01 0.08 0.05 -0.02 0.03 -0.25 0.20 -0.01 7 7 0.09 0.01 0.08 0.01 -0.01 0.02 -0.13 0.08 -0.05 8 7 0.04 0.03 0.07 0.01 -0.01 0.03 -0.06 0.03 -0.01 9 7 -0.06 0.03 0.00 -0.02 0.01 0.00 0.02 -0.04 0.03 10 7 0.22 -0.08 0.13 0.06 -0.03 0.04 0.00 0.09 -0.02 11 6 0.14 -0.01 0.08 0.04 -0.02 0.03 -0.24 0.18 -0.06 12 6 0.06 0.02 0.07 0.03 -0.02 0.03 -0.14 0.10 0.02 13 6 -0.01 0.06 0.07 -0.01 -0.01 0.02 0.02 -0.07 0.01 14 6 -0.03 0.03 0.02 -0.02 0.00 0.00 0.03 -0.06 0.04 15 6 -0.05 0.00 -0.04 -0.01 0.01 -0.01 0.03 -0.03 0.04 16 6 -0.02 -0.04 -0.09 -0.01 0.02 -0.03 0.06 -0.05 -0.03 17 6 -0.02 -0.07 -0.14 0.00 0.02 -0.05 0.10 -0.07 -0.16 18 6 -0.06 -0.07 -0.16 0.01 0.02 -0.06 0.08 -0.07 -0.20 19 6 -0.07 -0.03 -0.12 0.01 0.01 -0.04 0.07 -0.04 -0.06 20 6 -0.06 -0.00 -0.06 0.00 0.01 -0.01 0.06 -0.03 0.08 21 6 -0.08 0.04 -0.01 -0.03 0.01 -0.00 0.02 -0.06 0.04 22 6 -0.09 0.04 -0.01 -0.04 0.01 -0.01 0.01 -0.05 0.04 23 6 -0.11 0.05 -0.03 -0.05 0.02 -0.01 -0.02 -0.02 0.04 24 6 -0.07 0.04 -0.01 -0.02 0.01 0.00 0.00 -0.02 0.03 25 6 -0.02 0.02 0.02 0.00 -0.00 0.01 0.01 -0.01 0.03 26 6 -0.11 0.05 -0.02 0.21 -0.08 0.10 0.00 0.01 0.04 27 6 -0.05 0.02 0.00 0.23 -0.08 0.11 0.00 0.04 0.03 28 6 0.10 -0.03 0.07 0.03 -0.02 0.02 0.01 0.04 0.01 29 6 0.19 -0.06 0.11 -0.18 0.06 -0.07 0.01 0.02 -0.00 30 6 0.13 -0.04 0.08 -0.19 0.06 -0.07 0.01 -0.00 0.01 31 6 0.17 -0.05 0.10 0.04 -0.02 0.03 0.00 0.07 -0.00 32 1 0.18 -0.03 0.08 0.04 -0.02 0.02 -0.31 0.24 -0.09 33 1 0.04 0.03 0.07 0.04 -0.02 0.03 -0.12 0.08 0.05 34 1 0.00 -0.04 -0.08 -0.02 0.02 -0.03 0.05 -0.04 -0.01 35 1 -0.09 -0.08 -0.21 0.01 0.02 -0.08 0.04 -0.07 -0.32 36 1 -0.12 0.07 -0.01 -0.03 0.01 0.00 0.03 -0.06 0.04 37 1 -0.12 0.05 -0.03 -0.07 0.02 -0.02 -0.04 -0.01 0.04 38 1 -0.24 0.09 -0.08 0.38 -0.14 0.18 0.00 0.01 0.06 39 1 -0.12 0.05 -0.03 0.39 -0.14 0.18 -0.00 0.05 0.04 40 1 0.31 -0.10 0.16 -0.33 0.11 -0.13 0.01 0.02 -0.02 41 1 0.20 -0.06 0.11 -0.35 0.12 -0.14 0.01 -0.02 -0.00 42 1 -0.05 0.07 0.06 -0.01 -0.01 0.03 0.07 -0.10 0.07 43 1 -0.01 0.08 0.11 -0.02 -0.01 0.04 0.01 -0.13 -0.08 4 5 6 A A A Frequencies -- 37.5705 49.7887 54.4824 Red. masses -- 8.4817 6.4444 7.9480 Frc consts -- 0.0071 0.0094 0.0139 IR Inten -- 1.3765 1.2179 2.1681 Atom AN X Y Z X Y Z X Y Z 1 16 -0.13 -0.08 -0.04 0.11 -0.05 0.08 0.08 -0.11 0.04 2 9 -0.04 -0.03 0.11 -0.05 0.05 -0.04 -0.05 0.12 -0.14 3 9 -0.05 -0.03 0.03 0.00 -0.08 -0.06 -0.03 0.09 0.18 4 8 0.01 -0.07 -0.07 -0.10 -0.00 -0.02 -0.12 0.04 -0.09 5 1 -0.00 -0.02 -0.09 -0.18 0.04 -0.05 -0.00 0.01 -0.05 6 7 0.17 0.20 0.06 0.24 0.01 0.05 0.02 -0.03 0.03 7 7 0.02 0.13 -0.08 -0.23 0.14 -0.07 0.20 -0.12 0.05 8 7 0.05 0.06 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.02 9 7 -0.01 -0.10 -0.02 -0.04 0.01 0.00 -0.06 -0.07 -0.02 10 7 0.14 0.21 -0.09 -0.05 0.01 0.01 0.00 0.17 -0.10 11 6 0.09 0.21 -0.05 -0.06 0.13 -0.05 0.21 -0.13 0.05 12 6 0.14 0.10 0.10 0.25 -0.08 0.09 -0.12 0.04 0.01 13 6 0.00 -0.03 0.03 -0.06 -0.05 0.02 -0.08 0.01 0.01 14 6 -0.00 -0.08 -0.02 -0.08 -0.01 -0.01 -0.10 0.02 -0.03 15 6 -0.00 -0.08 0.00 -0.06 0.01 -0.01 -0.09 0.05 0.01 16 6 -0.01 -0.07 0.00 -0.07 0.03 0.01 -0.09 0.07 -0.04 17 6 -0.03 -0.05 0.09 -0.04 0.03 -0.06 -0.05 0.10 -0.07 18 6 -0.03 -0.05 0.19 -0.00 0.03 -0.15 -0.04 0.09 -0.04 19 6 -0.04 -0.05 0.16 0.01 -0.00 -0.14 -0.04 0.09 0.04 20 6 -0.02 -0.06 0.06 -0.02 -0.02 -0.07 -0.06 0.07 0.08 21 6 -0.01 -0.12 -0.00 -0.06 0.00 -0.01 -0.09 -0.02 -0.02 22 6 -0.04 -0.11 -0.02 -0.02 0.00 0.01 -0.05 -0.06 -0.01 23 6 -0.13 -0.05 -0.03 0.14 -0.05 0.09 0.13 -0.13 0.06 24 6 -0.06 -0.07 -0.03 0.04 -0.02 0.04 0.04 -0.10 0.03 25 6 -0.03 -0.03 -0.04 0.03 -0.01 0.04 0.05 -0.08 0.02 26 6 -0.01 0.02 0.01 0.01 -0.01 0.03 0.03 -0.04 0.04 27 6 0.03 0.07 0.00 -0.00 -0.00 0.02 0.02 0.01 0.01 28 6 0.05 0.08 -0.06 -0.00 -0.00 0.03 0.04 0.02 -0.03 29 6 0.03 0.04 -0.11 0.02 -0.01 0.04 0.07 -0.03 -0.04 30 6 -0.01 -0.01 -0.10 0.04 -0.01 0.04 0.07 -0.07 -0.02 31 6 0.10 0.15 -0.08 -0.03 0.00 0.02 0.02 0.09 -0.07 32 1 0.09 0.28 -0.12 -0.16 0.23 -0.10 0.37 -0.20 0.06 33 1 0.19 0.06 0.19 0.46 -0.19 0.17 -0.29 0.12 -0.01 34 1 0.00 -0.08 -0.07 -0.11 0.05 0.08 -0.11 0.07 -0.06 35 1 -0.02 -0.07 0.27 0.01 0.07 -0.21 -0.06 0.09 -0.08 36 1 -0.02 -0.13 0.02 -0.03 -0.01 -0.03 -0.08 -0.04 0.00 37 1 -0.18 -0.02 -0.04 0.23 -0.08 0.13 0.22 -0.17 0.10 38 1 -0.02 0.01 0.06 0.00 -0.00 0.02 0.00 -0.04 0.06 39 1 0.05 0.11 0.04 -0.02 0.00 0.01 -0.00 0.05 0.03 40 1 0.05 0.05 -0.16 0.02 -0.01 0.04 0.09 -0.02 -0.07 41 1 -0.02 -0.05 -0.14 0.05 -0.02 0.05 0.09 -0.11 -0.04 42 1 -0.02 -0.04 0.10 -0.02 -0.07 0.06 -0.09 0.02 0.02 43 1 0.00 -0.05 0.00 -0.11 -0.09 0.02 -0.10 0.02 0.05 7 8 9 A A A Frequencies -- 57.2786 84.7027 90.8168 Red. masses -- 11.0022 8.0769 8.5451 Frc consts -- 0.0213 0.0341 0.0415 IR Inten -- 0.5682 4.6670 1.1924 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.10 0.09 -0.02 -0.01 0.03 -0.03 0.03 0.06 2 9 0.01 0.02 0.03 -0.07 0.08 0.16 -0.04 -0.05 0.06 3 9 0.03 -0.00 0.03 0.07 -0.19 -0.19 0.02 0.03 0.27 4 8 0.00 -0.01 -0.00 -0.05 -0.05 -0.04 -0.09 -0.06 -0.15 5 1 0.02 -0.01 0.00 0.02 -0.07 -0.01 -0.08 -0.04 -0.15 6 7 -0.04 0.02 0.00 -0.15 0.25 0.05 0.17 0.02 -0.09 7 7 0.02 -0.01 0.01 0.23 -0.05 -0.00 0.09 -0.05 -0.18 8 7 0.00 -0.01 0.01 0.05 0.00 0.05 -0.04 -0.02 -0.12 9 7 -0.21 0.05 -0.09 -0.03 0.01 -0.01 0.09 0.05 -0.01 10 7 0.44 -0.11 0.16 -0.06 -0.02 0.02 -0.08 -0.23 0.14 11 6 -0.01 0.01 0.01 0.10 0.10 0.00 0.21 -0.02 -0.16 12 6 -0.03 0.02 0.01 -0.18 0.18 0.09 0.01 0.02 -0.07 13 6 0.01 -0.01 0.01 -0.00 -0.08 0.05 -0.05 -0.10 -0.12 14 6 0.01 -0.01 0.01 -0.03 -0.06 -0.01 -0.04 -0.08 -0.09 15 6 0.01 -0.00 0.01 -0.00 -0.03 -0.03 -0.04 -0.04 0.01 16 6 0.01 0.01 0.02 -0.04 0.02 0.05 -0.04 -0.03 0.05 17 6 0.02 0.01 0.02 -0.01 0.03 0.01 -0.03 -0.04 0.02 18 6 0.03 0.01 0.00 0.08 0.03 -0.17 -0.02 -0.05 -0.03 19 6 0.03 0.01 0.00 0.10 -0.05 -0.24 -0.02 -0.01 -0.00 20 6 0.02 -0.00 0.01 0.06 -0.08 -0.14 -0.04 -0.02 0.07 21 6 0.01 -0.01 0.01 -0.03 -0.03 -0.02 0.05 -0.09 -0.05 22 6 -0.02 -0.01 -0.01 -0.04 -0.00 -0.00 0.06 -0.01 0.01 23 6 0.06 -0.05 0.02 0.01 0.00 0.04 -0.03 0.12 0.05 24 6 -0.16 0.03 -0.07 -0.00 0.01 0.02 0.04 0.12 0.01 25 6 -0.24 0.07 -0.11 0.02 0.01 0.02 0.02 0.14 0.00 26 6 -0.22 0.07 -0.09 0.02 0.01 0.02 0.02 0.11 -0.03 27 6 -0.12 0.04 -0.06 0.01 0.00 0.02 -0.01 0.06 -0.02 28 6 -0.05 0.02 -0.04 0.01 0.00 0.03 -0.03 0.05 0.03 29 6 -0.16 0.05 -0.09 0.02 0.00 0.04 -0.03 0.09 0.06 30 6 -0.25 0.07 -0.13 0.02 0.01 0.03 -0.01 0.14 0.04 31 6 0.19 -0.05 0.06 -0.02 -0.01 0.02 -0.04 -0.06 0.08 32 1 -0.01 0.00 0.00 0.20 0.11 -0.04 0.33 -0.02 -0.20 33 1 -0.06 0.02 0.01 -0.37 0.25 0.13 -0.06 0.04 -0.01 34 1 0.00 0.01 0.04 -0.11 0.04 0.18 -0.05 -0.02 0.09 35 1 0.03 0.02 -0.01 0.12 0.11 -0.22 -0.04 -0.04 -0.09 36 1 0.01 -0.02 0.01 0.00 -0.06 -0.02 0.11 -0.12 -0.10 37 1 0.16 -0.08 0.06 0.03 0.00 0.06 -0.08 0.16 0.07 38 1 -0.24 0.07 -0.10 0.02 0.01 0.02 0.04 0.11 -0.05 39 1 -0.06 0.03 -0.02 0.01 -0.00 0.02 -0.00 0.03 -0.04 40 1 -0.13 0.04 -0.09 0.02 0.00 0.04 -0.05 0.09 0.09 41 1 -0.29 0.08 -0.15 0.02 0.01 0.04 -0.01 0.17 0.07 42 1 0.02 -0.02 0.02 0.03 -0.11 0.13 -0.01 -0.13 -0.06 43 1 0.01 -0.02 0.00 -0.05 -0.13 0.04 -0.07 -0.15 -0.16 10 11 12 A A A Frequencies -- 95.8836 129.0392 147.3172 Red. masses -- 7.3707 8.9466 9.5515 Frc consts -- 0.0399 0.0878 0.1221 IR Inten -- 4.6720 8.5943 6.5110 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.02 -0.08 0.04 -0.00 -0.03 -0.06 0.01 -0.06 2 9 -0.05 -0.09 0.27 -0.09 0.00 0.15 -0.03 0.03 -0.07 3 9 0.06 0.05 0.20 0.04 0.08 0.22 -0.06 -0.04 -0.03 4 8 -0.00 0.07 0.02 -0.00 -0.03 0.04 -0.06 0.02 -0.00 5 1 -0.01 0.07 0.01 0.03 -0.06 0.05 -0.03 0.01 0.01 6 7 0.05 -0.08 -0.01 -0.10 0.02 0.12 -0.07 0.03 0.10 7 7 -0.04 0.02 0.03 -0.02 -0.02 0.12 0.01 -0.02 0.10 8 7 -0.02 0.03 -0.00 0.11 -0.09 0.13 0.07 -0.05 0.11 9 7 0.05 -0.05 0.03 -0.14 0.09 -0.15 0.31 -0.12 0.10 10 7 0.09 0.10 -0.08 -0.18 -0.19 -0.07 0.17 -0.28 0.09 11 6 -0.00 -0.04 0.03 -0.14 0.04 0.11 -0.07 0.03 0.09 12 6 0.03 -0.03 -0.02 0.05 -0.06 0.14 0.02 -0.02 0.11 13 6 -0.00 0.05 -0.01 0.04 -0.06 0.12 -0.01 -0.01 0.09 14 6 0.01 0.06 0.03 -0.00 -0.03 -0.00 -0.04 0.01 0.00 15 6 -0.02 0.08 0.09 -0.01 -0.04 -0.14 -0.05 0.02 0.05 16 6 -0.02 0.05 0.20 -0.00 -0.05 -0.12 -0.06 0.03 0.04 17 6 -0.02 -0.02 0.06 -0.04 -0.03 -0.00 -0.05 0.03 -0.01 18 6 0.00 -0.02 -0.27 -0.02 -0.04 0.03 -0.05 0.03 -0.03 19 6 0.00 0.02 -0.28 -0.02 0.02 0.00 -0.05 0.01 0.00 20 6 -0.02 0.04 -0.01 -0.02 -0.01 -0.02 -0.05 0.01 0.02 21 6 0.05 0.04 0.05 -0.08 0.02 -0.08 0.01 -0.00 0.01 22 6 0.05 -0.00 0.01 -0.10 0.04 -0.11 0.12 -0.06 0.03 23 6 -0.06 -0.02 -0.09 0.05 0.03 -0.03 0.10 -0.04 0.02 24 6 -0.02 -0.06 -0.02 -0.04 0.07 -0.10 0.25 -0.09 0.07 25 6 -0.02 -0.07 -0.03 0.04 0.08 -0.09 0.15 -0.01 -0.01 26 6 -0.02 -0.06 -0.02 0.09 0.05 -0.09 0.03 0.05 -0.06 27 6 -0.02 -0.03 -0.02 0.14 0.03 -0.07 -0.13 0.13 -0.14 28 6 -0.01 -0.03 -0.04 0.15 0.03 -0.06 -0.15 0.15 -0.18 29 6 -0.01 -0.05 -0.06 0.15 0.04 -0.06 -0.11 0.12 -0.17 30 6 -0.02 -0.07 -0.05 0.09 0.06 -0.08 0.04 0.04 -0.09 31 6 0.03 0.02 -0.06 0.03 -0.04 -0.07 -0.03 0.01 -0.09 32 1 -0.01 -0.07 0.05 -0.27 0.10 0.10 -0.13 0.06 0.09 33 1 0.06 -0.04 -0.05 0.13 -0.10 0.15 0.04 -0.03 0.12 34 1 -0.06 0.09 0.44 0.00 -0.05 -0.13 -0.08 0.03 0.04 35 1 -0.02 0.04 -0.48 -0.01 -0.06 0.08 -0.06 0.04 -0.07 36 1 0.06 0.03 0.06 -0.13 0.06 -0.09 0.03 -0.01 -0.00 37 1 -0.12 -0.02 -0.14 0.15 0.00 0.03 0.01 -0.00 -0.02 38 1 -0.02 -0.06 -0.00 0.07 0.06 -0.10 0.07 0.03 -0.02 39 1 -0.01 -0.02 -0.01 0.16 0.03 -0.06 -0.18 0.17 -0.15 40 1 -0.00 -0.04 -0.08 0.16 0.03 -0.04 -0.16 0.14 -0.21 41 1 -0.02 -0.08 -0.06 0.08 0.06 -0.09 0.09 -0.00 -0.09 42 1 0.02 0.05 -0.02 0.03 -0.06 0.12 -0.02 -0.01 0.09 43 1 -0.01 0.04 -0.01 -0.01 -0.06 0.19 -0.06 -0.01 0.16 13 14 15 A A A Frequencies -- 160.6819 174.9558 188.6710 Red. masses -- 7.9255 7.9169 9.3566 Frc consts -- 0.1206 0.1428 0.1962 IR Inten -- 10.7113 2.7300 1.6609 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.14 -0.05 -0.08 -0.03 0.01 0.10 0.10 -0.04 2 9 -0.06 -0.01 0.03 -0.12 0.15 0.11 -0.07 0.14 -0.14 3 9 0.01 0.03 0.10 0.09 -0.02 0.12 -0.02 -0.26 0.10 4 8 -0.07 -0.03 -0.02 0.23 -0.07 0.13 0.07 -0.08 0.28 5 1 -0.07 -0.06 -0.01 0.19 -0.08 0.12 -0.06 -0.15 0.28 6 7 -0.04 0.08 0.04 0.05 -0.08 -0.07 0.08 0.01 0.03 7 7 0.05 -0.08 -0.04 -0.05 0.10 0.02 -0.05 0.04 -0.01 8 7 0.09 -0.14 0.03 -0.08 0.15 -0.06 -0.17 0.08 -0.00 9 7 0.08 0.10 0.02 -0.01 -0.04 -0.00 0.07 0.07 0.03 10 7 0.21 0.29 -0.04 0.08 -0.02 0.08 -0.01 0.00 -0.13 11 6 -0.03 0.05 -0.04 0.03 -0.04 0.02 0.11 -0.01 0.01 12 6 0.03 -0.04 0.09 -0.01 0.05 -0.12 -0.09 0.07 0.03 13 6 0.02 -0.14 0.02 0.02 0.14 -0.04 -0.08 -0.00 -0.00 14 6 -0.03 -0.04 -0.05 0.06 -0.00 0.02 -0.03 -0.03 0.09 15 6 -0.01 -0.04 -0.12 -0.01 -0.12 -0.18 -0.11 -0.11 0.08 16 6 -0.01 -0.05 -0.12 -0.01 -0.08 -0.23 -0.15 -0.06 0.11 17 6 -0.04 -0.03 -0.02 -0.02 0.01 -0.07 -0.07 0.01 0.02 18 6 -0.03 -0.04 0.07 0.07 -0.02 -0.02 0.01 0.00 0.03 19 6 -0.03 -0.00 0.03 0.07 -0.02 -0.05 0.02 -0.05 0.07 20 6 -0.02 -0.02 -0.04 0.03 -0.09 -0.07 -0.05 -0.15 0.05 21 6 -0.02 0.05 -0.08 -0.12 0.01 -0.06 0.04 0.07 0.05 22 6 0.03 0.12 -0.02 -0.10 -0.02 -0.04 0.12 0.07 0.05 23 6 0.12 0.07 -0.02 0.10 -0.06 0.09 -0.05 0.09 -0.12 24 6 0.12 0.06 0.02 0.09 -0.05 0.07 -0.02 0.06 -0.06 25 6 0.04 -0.02 0.03 0.07 -0.03 0.06 -0.03 0.03 -0.08 26 6 0.00 -0.08 -0.04 0.01 -0.00 0.05 0.01 -0.01 -0.10 27 6 -0.11 -0.15 -0.03 -0.08 0.04 0.00 0.06 -0.06 -0.07 28 6 -0.16 -0.15 0.04 -0.11 0.05 -0.01 0.08 -0.07 -0.06 29 6 -0.14 -0.09 0.10 -0.08 0.03 0.00 0.05 -0.03 -0.04 30 6 -0.04 -0.02 0.10 0.02 -0.01 0.04 0.00 0.02 -0.07 31 6 -0.06 -0.05 0.02 -0.05 0.03 0.02 0.05 -0.06 -0.08 32 1 -0.07 0.13 -0.09 0.06 -0.12 0.08 0.24 -0.05 0.00 33 1 0.04 -0.06 0.16 -0.01 0.07 -0.20 -0.16 0.10 0.05 34 1 0.01 -0.06 -0.18 -0.05 -0.08 -0.25 -0.22 -0.05 0.11 35 1 -0.02 -0.06 0.17 0.10 -0.01 0.05 0.02 0.04 -0.01 36 1 0.00 0.08 -0.17 -0.27 0.11 -0.04 0.00 0.14 -0.04 37 1 0.14 0.06 -0.02 0.17 -0.08 0.13 -0.12 0.10 -0.17 38 1 0.05 -0.07 -0.10 0.03 -0.01 0.06 0.02 -0.01 -0.14 39 1 -0.13 -0.21 -0.10 -0.12 0.05 -0.01 0.08 -0.07 -0.07 40 1 -0.20 -0.10 0.16 -0.10 0.04 -0.02 0.06 -0.04 -0.01 41 1 -0.02 0.04 0.16 0.04 -0.02 0.06 -0.01 0.02 -0.07 42 1 0.07 -0.16 0.04 -0.05 0.16 -0.04 -0.03 -0.03 0.05 43 1 -0.07 -0.19 0.07 0.11 0.18 -0.11 -0.06 -0.05 -0.09 16 17 18 A A A Frequencies -- 207.8723 230.8004 256.9419 Red. masses -- 6.5406 7.1925 8.5751 Frc consts -- 0.1665 0.2257 0.3336 IR Inten -- 1.8447 2.8644 7.7626 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.07 0.06 -0.09 -0.06 0.11 -0.04 -0.12 0.13 2 9 -0.10 0.13 -0.06 0.08 -0.06 0.01 -0.05 0.06 0.05 3 9 -0.07 -0.09 0.05 0.03 0.02 -0.05 -0.09 0.25 -0.09 4 8 0.15 -0.01 -0.16 -0.08 -0.03 -0.10 0.10 -0.04 0.33 5 1 0.25 0.06 -0.16 0.01 0.03 -0.10 -0.11 -0.19 0.33 6 7 -0.10 -0.04 -0.05 0.03 -0.07 0.06 0.02 0.09 0.01 7 7 0.08 0.04 0.09 -0.09 0.09 0.12 0.01 -0.11 -0.13 8 7 0.23 0.01 0.02 -0.15 0.15 0.05 -0.01 -0.15 -0.02 9 7 0.11 -0.04 -0.01 0.01 0.04 -0.09 0.12 -0.08 0.02 10 7 -0.02 0.10 -0.01 0.11 0.07 -0.13 -0.00 0.03 -0.08 11 6 -0.13 0.01 0.06 0.02 -0.04 0.12 0.04 0.04 -0.11 12 6 0.13 -0.03 -0.08 -0.07 0.06 0.02 -0.01 -0.05 0.07 13 6 0.08 0.12 0.00 -0.07 0.06 0.05 0.03 -0.08 -0.03 14 6 0.04 0.00 -0.08 -0.04 -0.06 0.00 0.06 0.01 0.07 15 6 -0.07 -0.05 0.02 0.03 0.02 0.03 0.03 0.03 -0.04 16 6 -0.11 -0.01 0.03 0.04 0.02 0.06 0.02 0.05 -0.09 17 6 -0.06 0.03 -0.02 0.05 -0.00 0.03 -0.00 0.05 -0.08 18 6 -0.04 0.03 -0.08 0.04 -0.00 0.01 -0.05 0.05 -0.13 19 6 -0.03 0.01 0.00 0.04 -0.00 0.01 -0.06 0.06 -0.02 20 6 -0.08 -0.04 0.05 0.05 0.01 0.02 -0.03 0.09 -0.02 21 6 0.05 -0.09 -0.03 -0.00 -0.09 -0.00 0.01 0.01 0.03 22 6 0.11 -0.10 0.02 -0.06 -0.06 -0.05 0.07 -0.12 0.03 23 6 -0.12 0.07 -0.01 0.03 0.07 0.12 -0.11 0.03 0.07 24 6 -0.03 0.06 -0.03 0.06 0.11 -0.02 0.01 0.02 0.01 25 6 -0.04 0.07 -0.03 0.10 0.13 -0.06 -0.01 0.07 -0.04 26 6 -0.02 0.03 -0.04 0.10 0.01 -0.17 -0.01 0.02 -0.09 27 6 0.02 -0.05 0.01 0.01 -0.13 -0.16 0.02 -0.06 -0.06 28 6 0.02 -0.07 0.07 -0.05 -0.14 -0.07 0.04 -0.07 -0.01 29 6 -0.01 -0.02 0.08 -0.03 -0.02 0.04 0.00 -0.01 0.01 30 6 -0.04 0.06 0.04 0.06 0.11 0.01 -0.02 0.06 -0.02 31 6 0.00 -0.04 0.06 -0.03 -0.14 -0.08 0.03 -0.08 -0.03 32 1 -0.31 0.02 0.12 0.08 -0.12 0.17 0.07 0.12 -0.20 33 1 0.23 -0.05 -0.17 -0.10 0.09 -0.05 -0.04 -0.07 0.20 34 1 -0.16 0.01 0.07 0.05 0.02 0.07 0.00 0.06 -0.06 35 1 -0.06 0.06 -0.21 0.03 0.01 -0.02 -0.09 0.04 -0.23 36 1 0.02 -0.06 -0.05 0.05 -0.16 0.05 -0.08 0.05 0.07 37 1 -0.22 0.13 -0.02 0.05 0.12 0.21 -0.21 0.10 0.08 38 1 -0.01 0.04 -0.08 0.16 0.02 -0.28 0.00 0.03 -0.14 39 1 0.04 -0.10 -0.02 0.01 -0.20 -0.23 0.03 -0.09 -0.07 40 1 -0.01 -0.03 0.13 -0.10 -0.03 0.17 -0.01 -0.02 0.07 41 1 -0.06 0.10 0.06 0.06 0.19 0.07 -0.04 0.10 -0.01 42 1 -0.02 0.16 -0.03 -0.16 0.08 0.11 0.03 -0.04 -0.15 43 1 0.08 0.20 0.12 0.01 0.09 -0.03 0.05 -0.03 0.02 19 20 21 A A A Frequencies -- 263.4856 290.6155 303.1260 Red. masses -- 7.7030 6.7556 6.7742 Frc consts -- 0.3151 0.3362 0.3667 IR Inten -- 1.8297 0.7602 20.7296 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.01 -0.03 -0.13 0.05 0.00 0.01 0.01 0.19 2 9 -0.06 0.02 0.06 0.02 -0.04 -0.01 -0.05 -0.02 -0.01 3 9 0.06 0.12 -0.03 0.03 -0.08 0.03 0.11 -0.06 0.04 4 8 -0.13 -0.03 -0.11 -0.03 0.07 0.02 -0.15 0.15 0.01 5 1 -0.03 0.00 -0.10 -0.05 0.06 0.02 -0.14 0.11 0.03 6 7 0.03 -0.04 0.09 -0.01 0.00 -0.05 -0.02 -0.00 -0.08 7 7 -0.09 0.06 0.10 0.04 -0.00 -0.02 0.07 0.02 -0.01 8 7 -0.15 0.10 0.06 0.06 -0.00 -0.03 0.10 0.02 -0.04 9 7 0.25 -0.09 0.10 0.07 -0.02 0.06 0.01 0.01 0.12 10 7 -0.11 0.04 0.02 -0.12 0.03 -0.11 0.06 -0.09 -0.11 11 6 0.02 -0.03 0.11 -0.01 0.00 -0.03 -0.02 0.00 -0.02 12 6 -0.08 0.05 0.06 0.03 -0.00 -0.05 0.06 0.00 -0.09 13 6 -0.08 -0.00 0.05 0.02 0.01 -0.01 0.02 0.02 -0.02 14 6 -0.05 -0.05 -0.04 -0.00 0.06 0.01 -0.03 0.13 -0.01 15 6 0.03 -0.03 -0.13 -0.02 0.02 0.02 -0.02 0.03 -0.01 16 6 0.05 -0.04 -0.23 -0.00 -0.00 0.01 0.02 -0.02 -0.13 17 6 -0.00 -0.02 -0.08 -0.00 -0.01 0.02 -0.05 -0.03 -0.01 18 6 0.02 -0.04 0.03 0.01 -0.00 0.05 -0.00 -0.04 0.14 19 6 0.02 -0.05 -0.06 0.01 -0.01 -0.01 0.00 -0.09 -0.12 20 6 0.06 -0.00 -0.09 0.00 -0.00 0.00 0.05 0.00 -0.07 21 6 0.02 -0.04 -0.04 -0.05 0.05 0.01 -0.06 0.08 0.05 22 6 0.19 -0.05 0.06 -0.06 0.03 0.01 0.03 0.02 0.11 23 6 -0.09 0.03 -0.10 0.26 -0.09 0.17 -0.19 0.07 0.06 24 6 0.03 -0.03 -0.00 0.14 -0.05 0.09 -0.08 0.03 0.06 25 6 -0.11 0.01 -0.03 -0.10 0.04 -0.04 -0.01 -0.04 0.04 26 6 -0.12 0.04 -0.00 -0.20 0.05 -0.10 0.03 -0.08 0.02 27 6 0.02 0.02 0.06 0.02 -0.02 -0.01 -0.00 -0.04 -0.02 28 6 0.11 -0.01 0.10 0.22 -0.09 0.05 -0.01 -0.01 -0.13 29 6 0.01 -0.00 0.02 -0.00 0.00 -0.03 0.04 -0.02 -0.08 30 6 -0.12 0.01 -0.03 -0.19 0.07 -0.10 0.06 -0.05 -0.04 31 6 0.09 0.01 0.09 0.20 -0.09 0.03 0.00 -0.02 -0.16 32 1 0.10 -0.09 0.13 -0.04 0.01 -0.02 -0.08 -0.00 0.00 33 1 -0.12 0.07 0.04 0.05 -0.01 -0.07 0.09 0.00 -0.13 34 1 0.10 -0.06 -0.32 0.01 -0.00 -0.01 0.10 -0.05 -0.24 35 1 0.06 -0.05 0.19 0.02 -0.00 0.10 0.10 -0.04 0.47 36 1 0.05 -0.02 -0.13 -0.08 0.06 0.05 -0.12 0.14 0.03 37 1 -0.27 0.08 -0.20 0.38 -0.13 0.23 -0.30 0.12 0.03 38 1 -0.18 0.05 0.01 -0.34 0.11 -0.18 0.08 -0.10 0.03 39 1 0.04 0.02 0.07 0.02 -0.01 -0.00 0.00 0.02 0.02 40 1 0.04 -0.00 -0.00 -0.02 0.00 -0.02 0.04 -0.02 -0.07 41 1 -0.17 0.03 -0.05 -0.28 0.09 -0.16 0.08 -0.13 -0.07 42 1 -0.13 -0.00 0.11 0.08 -0.01 -0.01 0.12 -0.02 0.02 43 1 -0.03 -0.00 -0.02 -0.02 -0.02 -0.01 -0.07 -0.05 -0.01 22 23 24 A A A Frequencies -- 314.2147 322.2629 352.0289 Red. masses -- 6.8835 6.7779 5.9829 Frc consts -- 0.4004 0.4147 0.4368 IR Inten -- 17.7283 5.7005 12.2024 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.15 0.10 -0.02 0.07 0.04 0.00 -0.03 0.00 2 9 0.00 0.06 0.11 -0.05 0.08 -0.15 -0.00 -0.01 0.01 3 9 -0.12 0.02 -0.05 0.07 0.23 -0.01 0.03 -0.14 0.03 4 8 0.08 -0.08 -0.17 0.18 -0.17 -0.09 0.23 0.16 -0.20 5 1 0.17 0.04 -0.19 0.24 -0.08 -0.11 0.22 0.31 -0.25 6 7 0.01 -0.01 0.02 -0.00 0.01 0.03 0.03 0.04 0.12 7 7 -0.03 -0.01 -0.01 -0.02 -0.03 -0.02 -0.11 -0.13 -0.10 8 7 -0.04 -0.01 0.01 -0.02 -0.05 0.02 -0.16 -0.15 0.04 9 7 -0.04 0.10 0.12 -0.02 0.05 0.04 0.01 -0.03 0.01 10 7 0.02 -0.08 -0.11 -0.00 -0.04 -0.04 0.01 0.01 -0.00 11 6 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.03 0.00 -0.06 12 6 -0.02 -0.01 0.02 -0.01 -0.03 0.05 -0.12 -0.08 0.18 13 6 0.01 -0.01 0.01 -0.05 0.04 0.00 0.00 0.09 0.01 14 6 0.03 -0.09 0.01 -0.01 -0.12 -0.02 0.05 0.16 0.02 15 6 0.03 -0.07 -0.01 0.02 -0.00 0.02 -0.03 0.05 0.02 16 6 0.05 -0.05 -0.09 -0.08 0.03 0.20 0.03 -0.01 -0.08 17 6 0.09 -0.01 -0.12 -0.10 -0.00 0.13 -0.00 -0.00 -0.00 18 6 0.03 0.01 -0.22 -0.02 -0.03 0.14 -0.00 -0.00 0.05 19 6 0.01 0.07 0.20 -0.01 -0.13 -0.23 -0.00 0.01 -0.05 20 6 -0.03 -0.01 0.12 0.06 -0.01 -0.14 -0.02 0.02 0.01 21 6 0.01 -0.07 0.02 0.04 -0.06 -0.01 -0.05 0.06 0.03 22 6 -0.02 0.10 0.11 -0.02 0.05 0.03 -0.00 -0.02 0.01 23 6 0.01 0.03 0.07 0.03 0.00 0.05 -0.03 -0.00 -0.00 24 6 -0.02 0.02 0.07 0.00 0.01 0.04 -0.00 -0.01 0.00 25 6 -0.05 -0.08 0.05 -0.03 -0.05 0.03 0.02 0.03 -0.01 26 6 -0.05 -0.09 0.04 -0.04 -0.04 0.03 0.02 0.02 -0.02 27 6 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.02 28 6 0.04 -0.01 -0.10 0.03 -0.00 -0.04 -0.00 -0.01 0.00 29 6 0.04 -0.02 -0.10 0.01 -0.01 -0.05 -0.00 0.01 0.02 30 6 -0.01 -0.08 -0.06 -0.01 -0.04 -0.03 0.01 0.04 0.01 31 6 0.06 0.01 -0.13 0.04 0.01 -0.05 -0.01 -0.02 0.01 32 1 0.01 -0.01 -0.01 -0.01 0.03 -0.03 0.13 0.07 -0.17 33 1 -0.02 -0.01 0.03 -0.01 -0.04 0.09 -0.18 -0.09 0.34 34 1 -0.01 -0.03 -0.05 -0.05 0.03 0.22 0.07 -0.02 -0.14 35 1 -0.12 -0.03 -0.60 0.12 0.03 0.45 0.02 -0.01 0.14 36 1 0.06 -0.07 -0.06 0.17 -0.15 -0.04 -0.14 0.10 0.07 37 1 0.03 0.02 0.06 0.06 -0.01 0.06 -0.05 0.00 -0.01 38 1 -0.07 -0.09 0.06 -0.06 -0.04 0.04 0.03 0.02 -0.04 39 1 -0.01 0.06 0.08 -0.01 0.04 0.05 0.01 -0.02 -0.03 40 1 0.04 -0.02 -0.12 0.02 -0.01 -0.07 -0.01 0.01 0.04 41 1 -0.01 -0.17 -0.12 -0.02 -0.09 -0.06 0.01 0.06 0.02 42 1 -0.05 0.02 -0.01 -0.22 0.13 -0.10 0.08 0.13 -0.25 43 1 0.08 0.04 -0.00 0.07 0.20 0.08 0.01 0.16 0.11 25 26 27 A A A Frequencies -- 386.0532 401.6186 416.5290 Red. masses -- 8.3869 2.5708 2.9469 Frc consts -- 0.7365 0.2443 0.3012 IR Inten -- 1.3019 16.6359 0.2316 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.00 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 2 9 -0.16 0.30 -0.03 0.04 -0.02 0.03 -0.00 -0.01 0.00 3 9 -0.02 0.14 -0.07 0.03 0.01 -0.00 0.00 -0.00 -0.00 4 8 -0.13 0.17 -0.05 -0.07 -0.02 0.04 -0.00 -0.00 0.00 5 1 -0.20 0.21 -0.07 -0.10 -0.06 0.05 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.02 0.04 -0.00 -0.00 0.00 0.00 7 7 -0.00 -0.02 -0.02 0.03 -0.05 -0.03 0.00 -0.00 -0.00 8 7 -0.01 -0.01 -0.00 0.05 -0.06 0.00 0.00 -0.00 0.00 9 7 -0.08 -0.01 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 10 7 0.01 0.02 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 11 6 0.01 -0.00 -0.01 -0.02 0.03 -0.03 -0.00 0.00 -0.00 12 6 -0.01 -0.01 0.00 0.03 -0.03 0.02 0.00 -0.00 0.00 13 6 0.06 0.00 0.01 -0.15 0.21 -0.03 -0.00 0.01 -0.00 14 6 0.06 0.09 0.07 -0.09 0.00 -0.03 -0.00 -0.00 -0.00 15 6 0.06 -0.02 0.14 -0.03 -0.03 -0.02 -0.00 0.00 0.00 16 6 0.04 -0.22 0.07 -0.01 -0.04 0.02 -0.00 0.01 -0.01 17 6 0.05 -0.24 -0.05 0.04 -0.02 -0.03 -0.00 0.01 -0.01 18 6 0.07 -0.28 -0.07 0.08 -0.03 -0.01 -0.00 0.01 -0.00 19 6 0.00 -0.21 0.04 0.07 0.00 0.07 0.00 -0.01 0.00 20 6 0.08 -0.04 0.11 0.04 -0.04 0.01 0.00 0.00 0.00 21 6 0.08 0.02 0.12 -0.04 0.01 -0.01 0.00 -0.00 0.00 22 6 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 23 6 0.06 -0.06 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.00 24 6 -0.02 -0.02 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 25 6 0.02 0.05 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.03 0.04 -0.04 0.00 0.00 -0.00 -0.18 0.06 -0.08 27 6 0.02 -0.00 -0.03 -0.00 0.00 -0.00 0.19 -0.07 0.08 28 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.02 0.03 0.00 0.00 0.00 -0.18 0.06 -0.08 30 6 0.03 0.05 0.01 -0.00 0.00 -0.00 0.19 -0.07 0.08 31 6 -0.03 -0.03 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 32 1 0.02 0.00 -0.02 -0.05 0.07 -0.06 -0.00 0.00 -0.00 33 1 -0.01 -0.01 0.01 0.04 -0.05 0.06 0.00 -0.00 0.00 34 1 0.17 -0.23 0.16 -0.04 -0.02 0.09 -0.00 0.01 -0.02 35 1 -0.01 -0.36 -0.14 0.06 -0.04 -0.05 0.00 0.01 0.01 36 1 0.03 0.03 0.17 -0.04 0.01 -0.02 0.00 -0.00 -0.00 37 1 0.13 -0.10 0.01 -0.03 0.01 -0.03 0.03 -0.01 0.01 38 1 0.04 0.05 -0.07 0.01 0.00 -0.00 -0.40 0.14 -0.18 39 1 0.03 -0.04 -0.05 -0.01 0.00 -0.01 0.39 -0.14 0.17 40 1 -0.02 0.02 0.06 0.00 0.00 0.00 -0.40 0.14 -0.18 41 1 0.04 0.08 0.04 -0.01 0.01 -0.00 0.38 -0.13 0.17 42 1 0.12 -0.01 -0.03 -0.49 0.37 -0.26 -0.01 0.01 -0.01 43 1 0.05 -0.02 -0.02 0.05 0.55 0.22 0.00 0.01 0.01 28 29 30 A A A Frequencies -- 423.9026 461.5036 466.0491 Red. masses -- 8.7288 6.8717 4.8687 Frc consts -- 0.9241 0.8623 0.6231 IR Inten -- 93.5702 0.4790 0.2281 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.07 0.10 0.05 -0.05 0.03 -0.04 0.04 2 9 0.20 0.18 -0.03 0.08 0.02 0.02 -0.08 -0.05 -0.02 3 9 -0.16 -0.03 0.07 -0.05 0.03 0.01 0.09 0.05 -0.04 4 8 -0.05 0.05 0.00 0.04 -0.08 -0.05 0.06 0.04 -0.02 5 1 -0.06 -0.01 0.02 0.17 -0.00 -0.05 0.05 0.06 -0.03 6 7 0.01 -0.00 0.03 -0.01 -0.01 -0.06 0.00 -0.01 0.00 7 7 -0.02 0.00 0.01 0.04 0.02 -0.02 -0.01 0.01 0.01 8 7 -0.02 -0.00 0.01 0.03 0.02 -0.01 -0.01 0.01 0.00 9 7 0.07 0.01 -0.04 -0.09 -0.13 0.20 0.03 0.03 -0.05 10 7 -0.02 -0.01 0.01 -0.00 0.04 -0.08 -0.07 0.02 -0.01 11 6 0.01 -0.00 0.02 -0.01 -0.00 -0.03 0.00 -0.01 0.01 12 6 -0.02 0.01 0.03 0.03 -0.00 -0.06 -0.01 0.01 0.00 13 6 0.02 -0.01 -0.01 -0.03 -0.05 0.04 0.02 -0.06 0.01 14 6 0.01 0.04 -0.06 -0.06 -0.05 0.06 -0.02 0.06 -0.03 15 6 0.01 -0.04 -0.20 -0.02 -0.02 -0.00 -0.02 0.01 -0.06 16 6 0.08 -0.21 0.14 0.02 -0.04 0.00 -0.10 0.01 0.15 17 6 0.18 -0.10 0.19 0.06 0.00 0.04 -0.04 -0.05 -0.07 18 6 0.10 -0.14 0.09 0.03 -0.00 0.03 0.06 -0.05 -0.03 19 6 -0.02 0.32 -0.14 0.00 0.07 -0.07 0.05 0.00 0.20 20 6 -0.21 -0.02 -0.22 -0.05 -0.00 -0.05 0.09 0.01 0.00 21 6 -0.01 0.06 -0.09 -0.16 0.03 0.05 -0.09 0.08 -0.06 22 6 0.00 0.01 -0.07 -0.14 0.05 0.10 -0.08 0.03 -0.08 23 6 -0.04 0.06 0.01 -0.16 -0.15 -0.07 -0.12 0.09 -0.05 24 6 0.04 0.04 -0.01 -0.06 -0.19 0.12 0.08 0.02 0.00 25 6 -0.01 -0.06 0.02 0.14 0.11 0.06 0.15 -0.09 0.07 26 6 -0.05 -0.04 0.03 0.06 0.12 -0.07 -0.02 -0.03 0.01 27 6 -0.01 -0.00 0.03 -0.03 0.02 -0.08 -0.10 0.03 -0.03 28 6 0.01 0.01 0.00 0.04 -0.04 -0.00 0.06 -0.01 0.03 29 6 -0.02 -0.02 -0.04 -0.06 0.12 0.04 -0.11 0.01 -0.06 30 6 -0.01 -0.07 -0.00 0.06 0.18 0.03 -0.00 -0.05 -0.00 31 6 0.04 0.04 -0.00 0.05 -0.18 0.03 0.17 -0.02 0.07 32 1 0.03 -0.00 0.01 -0.05 -0.01 -0.01 0.01 -0.02 0.01 33 1 -0.04 0.01 0.04 0.07 -0.01 -0.10 -0.01 0.01 -0.01 34 1 0.08 -0.19 0.31 -0.01 -0.03 0.01 -0.13 0.04 0.45 35 1 -0.11 -0.31 -0.18 -0.00 -0.03 0.01 0.03 -0.07 -0.06 36 1 -0.06 0.10 -0.11 -0.13 0.02 0.03 -0.14 0.09 -0.03 37 1 -0.09 0.11 0.05 -0.21 -0.24 -0.27 -0.20 0.15 -0.04 38 1 -0.09 -0.03 0.06 0.05 0.15 -0.21 -0.13 0.01 -0.00 39 1 -0.01 0.02 0.06 -0.10 0.00 -0.15 -0.23 0.09 -0.08 40 1 -0.03 -0.01 -0.09 -0.20 0.14 0.11 -0.24 0.07 -0.15 41 1 -0.01 -0.10 -0.02 0.01 0.25 0.04 -0.10 -0.03 -0.05 42 1 0.05 -0.03 0.00 0.02 -0.09 0.11 0.22 -0.15 0.10 43 1 -0.02 -0.05 -0.01 -0.07 -0.12 -0.02 -0.14 -0.24 -0.05 31 32 33 A A A Frequencies -- 481.1656 519.7658 539.7337 Red. masses -- 4.7042 5.4803 5.4374 Frc consts -- 0.6417 0.8723 0.9333 IR Inten -- 2.3125 47.8678 6.3634 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.04 0.00 0.04 2 9 0.03 0.05 0.01 0.00 -0.07 -0.06 0.07 0.02 -0.01 3 9 -0.06 -0.05 0.03 -0.01 0.08 0.02 -0.04 0.05 -0.02 4 8 -0.06 -0.02 0.03 -0.10 0.13 -0.02 0.00 0.01 -0.02 5 1 -0.08 -0.05 0.04 -0.22 0.16 -0.06 0.10 0.05 -0.02 6 7 0.00 0.01 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.04 7 7 -0.00 -0.01 -0.00 -0.03 -0.01 -0.00 0.02 -0.00 -0.02 8 7 0.00 -0.01 -0.00 -0.02 -0.02 0.00 0.01 0.00 -0.00 9 7 -0.08 0.07 -0.08 -0.06 -0.02 0.01 0.13 0.02 0.02 10 7 -0.09 0.03 -0.02 0.00 -0.00 -0.04 -0.01 0.02 0.12 11 6 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.03 12 6 0.00 -0.00 0.01 -0.03 -0.00 0.02 0.01 -0.01 -0.03 13 6 0.01 0.06 -0.01 0.12 0.05 -0.02 -0.00 -0.02 0.05 14 6 0.05 -0.05 0.03 0.12 0.02 0.05 -0.01 -0.01 0.08 15 6 0.04 0.02 0.11 0.05 -0.17 -0.19 -0.03 -0.03 0.07 16 6 0.09 0.02 -0.13 -0.09 -0.02 0.01 0.02 -0.06 -0.04 17 6 0.01 0.04 0.05 -0.13 0.09 0.25 -0.03 0.02 0.25 18 6 -0.08 0.03 0.01 -0.00 0.12 -0.09 0.00 0.04 -0.06 19 6 -0.06 -0.08 -0.15 0.07 -0.04 0.11 0.04 -0.14 -0.06 20 6 -0.04 0.01 0.07 0.02 -0.21 -0.13 0.05 -0.04 0.15 21 6 0.10 -0.08 0.04 0.11 -0.01 0.03 -0.21 0.03 -0.00 22 6 0.01 -0.01 -0.01 0.06 -0.01 0.03 -0.20 0.05 -0.07 23 6 -0.04 0.07 -0.03 -0.00 -0.05 0.01 -0.04 0.06 -0.04 24 6 0.04 0.04 -0.02 -0.05 -0.03 0.02 0.11 0.01 -0.03 25 6 0.19 -0.09 0.08 0.02 0.02 0.03 -0.01 -0.04 -0.10 26 6 0.02 -0.03 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.09 27 6 -0.13 0.04 -0.05 -0.02 0.01 0.00 0.07 -0.02 -0.05 28 6 0.05 -0.01 0.03 0.00 -0.00 -0.01 0.00 0.01 0.04 29 6 -0.13 0.02 -0.07 -0.02 0.03 0.01 0.04 -0.09 -0.04 30 6 0.02 -0.05 0.01 0.02 0.03 0.02 -0.03 -0.07 -0.07 31 6 0.21 -0.04 0.09 0.03 -0.05 -0.01 -0.09 0.11 0.05 32 1 0.00 0.02 -0.01 0.04 0.01 -0.01 -0.02 -0.00 -0.02 33 1 -0.00 -0.01 0.02 -0.05 0.00 0.05 0.03 -0.01 -0.05 34 1 0.16 -0.03 -0.41 -0.14 -0.04 -0.22 0.13 -0.12 -0.40 35 1 -0.04 0.07 0.04 0.05 0.35 -0.45 0.05 0.22 -0.35 36 1 0.15 -0.12 0.06 -0.06 0.15 -0.03 -0.30 0.06 0.07 37 1 -0.01 0.08 0.01 0.04 -0.08 -0.00 -0.18 0.15 -0.05 38 1 -0.11 0.01 -0.01 0.01 0.02 -0.01 -0.02 -0.02 -0.05 39 1 -0.30 0.11 -0.12 -0.05 0.03 0.00 0.11 -0.08 -0.08 40 1 -0.29 0.09 -0.17 -0.05 0.04 0.03 0.10 -0.09 -0.10 41 1 -0.10 -0.01 -0.05 0.01 0.03 0.01 -0.03 -0.04 -0.05 42 1 -0.19 0.15 -0.11 0.06 0.10 -0.12 0.03 -0.03 0.06 43 1 0.17 0.24 0.04 0.22 0.14 -0.00 -0.01 -0.05 0.01 34 35 36 A A A Frequencies -- 545.5993 562.3248 574.0588 Red. masses -- 8.2439 4.3868 4.2067 Frc consts -- 1.4459 0.8173 0.8168 IR Inten -- 6.2163 74.5011 3.4712 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.13 0.14 0.00 0.03 0.02 -0.04 0.00 -0.02 2 9 -0.02 -0.01 0.01 -0.14 -0.03 -0.08 0.05 -0.02 0.01 3 9 0.01 -0.01 0.01 0.12 -0.07 -0.04 -0.03 0.07 -0.02 4 8 -0.01 0.01 -0.00 0.00 -0.05 0.03 0.09 0.02 0.00 5 1 -0.05 0.01 -0.02 0.18 -0.16 0.11 0.19 -0.00 0.03 6 7 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 7 7 -0.01 -0.00 0.01 0.00 0.00 0.01 0.03 0.00 0.01 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 9 7 -0.09 -0.03 0.04 -0.02 -0.03 0.01 -0.04 0.02 -0.02 10 7 -0.08 0.14 0.24 0.01 0.01 -0.01 -0.07 0.00 -0.01 11 6 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.02 0.00 0.01 12 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.03 -0.00 -0.01 13 6 0.01 0.01 -0.02 -0.03 0.01 -0.02 -0.15 -0.05 -0.01 14 6 0.01 0.00 -0.02 -0.02 -0.03 -0.03 -0.15 0.10 -0.07 15 6 0.02 -0.01 -0.05 0.02 0.13 -0.05 -0.10 -0.03 0.03 16 6 -0.02 0.03 0.02 0.06 -0.04 -0.05 -0.04 -0.08 -0.05 17 6 0.01 0.01 -0.12 -0.14 -0.11 0.23 0.00 0.00 0.08 18 6 -0.00 0.00 0.02 0.03 -0.08 -0.02 0.08 0.02 -0.01 19 6 -0.01 0.05 0.04 0.01 0.21 0.02 0.08 -0.01 -0.03 20 6 -0.03 -0.02 -0.10 0.04 0.19 0.08 0.03 -0.03 0.05 21 6 0.10 -0.00 0.02 0.05 -0.04 -0.03 -0.01 0.02 0.03 22 6 0.10 0.01 0.07 0.01 0.00 -0.00 0.17 -0.06 0.08 23 6 -0.04 -0.15 0.05 -0.01 -0.04 0.01 0.07 -0.01 0.03 24 6 -0.05 -0.12 -0.08 -0.02 -0.03 0.01 -0.08 0.04 -0.04 25 6 0.08 -0.08 -0.21 -0.00 -0.00 0.00 -0.05 0.03 -0.03 26 6 0.12 0.01 -0.20 0.00 0.00 0.00 0.06 -0.01 0.02 27 6 0.08 0.05 -0.21 0.01 0.02 -0.01 -0.05 -0.01 -0.01 28 6 -0.02 0.05 0.06 0.00 0.01 -0.00 -0.12 0.02 -0.04 29 6 -0.00 -0.11 -0.14 0.01 0.02 -0.00 -0.05 -0.02 -0.02 30 6 0.05 -0.12 -0.16 0.00 0.00 0.00 0.06 -0.02 0.02 31 6 -0.07 -0.01 0.27 -0.02 -0.05 0.02 0.20 0.02 0.06 32 1 0.01 0.00 0.01 -0.01 0.01 0.00 -0.03 -0.00 0.02 33 1 -0.01 0.00 0.02 0.01 -0.00 0.01 0.07 -0.01 -0.02 34 1 -0.10 0.06 0.18 0.41 -0.14 -0.28 0.01 -0.12 -0.26 35 1 -0.01 -0.07 0.17 -0.09 -0.00 -0.57 0.11 0.09 -0.10 36 1 0.13 0.00 -0.03 0.14 -0.11 -0.03 -0.05 0.08 -0.04 37 1 0.03 -0.21 0.03 0.00 -0.06 -0.02 0.18 -0.05 0.09 38 1 0.09 -0.00 -0.14 0.00 0.00 0.01 0.23 -0.06 0.06 39 1 0.07 -0.09 -0.34 0.01 0.02 -0.00 0.07 -0.08 0.02 40 1 0.07 -0.08 -0.30 0.01 0.02 -0.01 0.06 -0.06 0.05 41 1 0.05 -0.07 -0.11 0.01 -0.00 -0.01 0.21 -0.05 0.10 42 1 -0.00 0.02 -0.03 -0.10 0.03 -0.03 0.14 -0.19 0.16 43 1 0.02 0.03 -0.00 0.01 0.06 0.01 -0.43 -0.32 -0.02 37 38 39 A A A Frequencies -- 578.0292 586.4458 619.6452 Red. masses -- 6.9228 3.4941 6.2221 Frc consts -- 1.3628 0.7080 1.4076 IR Inten -- 3.0717 32.0212 66.9857 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.01 0.02 -0.00 0.00 0.00 -0.02 -0.05 2 9 -0.04 -0.01 -0.01 -0.02 0.01 -0.01 -0.11 -0.12 -0.03 3 9 0.02 -0.02 0.00 0.02 -0.03 0.01 -0.10 0.05 -0.04 4 8 -0.03 -0.01 -0.00 -0.05 -0.02 -0.01 -0.04 -0.01 -0.03 5 1 -0.02 -0.00 -0.01 -0.09 0.01 -0.02 -0.27 0.19 -0.14 6 7 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 7 7 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 0.01 -0.04 8 7 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.01 0.01 9 7 -0.03 -0.05 0.03 0.08 -0.02 0.03 0.00 0.07 0.01 10 7 -0.06 -0.12 0.06 -0.08 0.03 -0.04 -0.00 0.01 0.02 11 6 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.04 12 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.03 13 6 0.04 0.02 0.01 0.08 0.02 0.02 0.13 0.01 0.09 14 6 0.04 -0.03 0.03 0.08 -0.06 0.06 0.10 -0.08 0.18 15 6 0.03 0.02 -0.02 0.04 0.01 -0.01 -0.07 -0.05 0.05 16 6 0.01 0.02 0.01 0.02 0.04 0.03 -0.10 -0.05 -0.04 17 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.02 -0.06 -0.01 -0.09 18 6 -0.01 -0.01 0.01 -0.04 -0.01 0.00 0.23 0.00 0.14 19 6 -0.02 0.06 0.02 -0.04 -0.00 0.01 0.19 0.25 -0.16 20 6 -0.01 0.02 -0.04 -0.01 0.02 -0.00 -0.02 0.04 0.11 21 6 0.02 -0.02 0.01 -0.05 -0.00 -0.02 -0.11 -0.08 0.07 22 6 -0.03 0.00 0.01 -0.11 0.03 -0.04 0.05 -0.07 0.10 23 6 -0.03 -0.06 0.01 0.02 -0.00 0.00 0.05 0.06 -0.02 24 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 0.07 -0.02 25 6 0.07 0.12 -0.04 -0.15 0.05 -0.06 0.02 -0.02 0.00 26 6 0.05 0.11 -0.04 0.04 -0.02 0.02 0.01 -0.04 -0.02 27 6 -0.09 -0.19 0.07 -0.01 0.01 -0.01 0.01 0.01 -0.04 28 6 -0.06 -0.15 0.05 -0.19 0.07 -0.09 0.03 0.00 0.01 29 6 -0.08 -0.22 0.03 -0.02 0.01 -0.01 -0.00 0.01 -0.01 30 6 0.05 0.10 -0.05 0.06 -0.02 0.03 -0.01 -0.03 0.01 31 6 0.20 0.48 -0.13 0.22 -0.09 0.10 -0.01 0.02 0.01 32 1 0.01 0.00 -0.01 0.02 -0.00 -0.02 0.02 -0.01 -0.03 33 1 -0.01 0.00 0.00 -0.03 0.01 -0.00 -0.06 0.02 -0.06 34 1 0.02 0.02 0.07 -0.00 0.05 0.13 -0.24 -0.00 0.20 35 1 -0.04 -0.04 -0.02 -0.05 -0.04 0.03 0.26 0.04 0.16 36 1 0.04 -0.03 0.02 -0.06 -0.02 0.02 -0.22 0.01 0.07 37 1 -0.04 -0.09 -0.06 -0.09 0.04 -0.04 0.15 0.06 0.07 38 1 0.11 0.13 -0.24 0.39 -0.14 0.18 -0.05 -0.02 -0.03 39 1 -0.11 -0.34 -0.07 0.31 -0.10 0.14 -0.05 0.03 -0.06 40 1 -0.18 -0.23 0.18 0.29 -0.09 0.12 -0.04 0.03 -0.06 41 1 0.02 0.26 0.07 0.38 -0.14 0.17 -0.05 -0.02 -0.02 42 1 -0.05 0.06 -0.04 -0.07 0.10 -0.07 -0.00 0.08 -0.00 43 1 0.12 0.10 0.01 0.24 0.17 0.02 0.30 0.13 0.05 40 41 42 A A A Frequencies -- 625.5746 651.5534 658.1428 Red. masses -- 4.6513 1.4802 4.4259 Frc consts -- 1.0725 0.3702 1.1295 IR Inten -- 105.0621 113.8390 53.1266 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.12 0.05 -0.01 0.02 0.01 0.02 0.03 0.03 2 9 0.04 -0.00 0.00 0.02 0.00 0.00 -0.07 -0.05 -0.01 3 9 -0.04 0.01 -0.02 -0.00 -0.00 -0.01 -0.10 0.02 0.01 4 8 0.02 0.01 0.06 -0.07 0.02 -0.01 -0.00 0.06 0.02 5 1 -0.69 0.03 -0.11 0.82 -0.31 0.31 0.27 -0.13 0.14 6 7 0.03 -0.01 0.05 0.00 0.01 0.01 -0.07 0.04 0.04 7 7 -0.09 0.03 0.04 0.01 -0.01 -0.00 0.10 -0.06 0.05 8 7 0.06 -0.04 -0.00 -0.05 0.01 -0.01 -0.15 0.06 -0.04 9 7 -0.01 -0.10 -0.06 -0.00 -0.02 -0.01 -0.01 -0.04 -0.04 10 7 0.01 -0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.02 11 6 0.03 -0.01 0.06 -0.02 0.01 -0.01 -0.02 0.01 0.04 12 6 -0.07 0.04 0.04 0.01 -0.01 0.01 0.12 -0.04 0.05 13 6 0.10 0.01 -0.09 0.05 -0.00 -0.02 -0.03 -0.00 -0.12 14 6 0.04 0.04 -0.19 0.05 -0.02 0.02 0.01 0.04 -0.05 15 6 -0.04 -0.03 -0.02 -0.01 -0.01 -0.03 0.01 -0.02 0.06 16 6 -0.04 -0.02 0.01 -0.01 0.01 0.02 -0.03 -0.00 -0.03 17 6 0.01 0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.06 18 6 0.04 0.00 0.02 -0.01 -0.00 0.01 0.12 0.02 0.04 19 6 0.04 -0.08 -0.10 -0.00 -0.03 -0.02 0.11 0.05 -0.05 20 6 0.03 0.07 0.23 0.01 0.02 0.06 -0.01 -0.07 0.01 21 6 -0.06 -0.06 -0.18 -0.06 0.03 -0.05 0.17 -0.06 0.05 22 6 0.02 -0.06 -0.09 0.07 -0.03 0.01 -0.16 0.04 -0.12 23 6 -0.04 -0.07 0.02 0.00 -0.01 0.01 -0.04 -0.01 -0.00 24 6 -0.02 -0.06 -0.00 -0.03 0.00 -0.02 0.12 -0.06 0.04 25 6 0.00 0.02 0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 26 6 -0.01 0.04 0.04 0.01 0.01 0.02 -0.04 0.05 0.02 27 6 -0.02 -0.00 0.05 -0.01 0.00 0.01 0.00 -0.01 0.05 28 6 -0.00 -0.01 0.00 0.01 -0.01 0.01 -0.04 0.01 -0.01 29 6 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.02 -0.02 -0.00 30 6 0.01 0.03 0.00 0.01 0.00 -0.00 -0.01 0.02 -0.03 31 6 -0.00 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 -0.03 0.00 32 1 0.07 -0.02 0.05 -0.02 0.03 -0.02 -0.02 0.02 0.03 33 1 -0.21 0.10 0.06 0.05 -0.03 0.04 0.39 -0.18 0.12 34 1 -0.12 0.01 0.13 -0.05 0.02 0.10 -0.03 -0.01 -0.11 35 1 0.09 0.05 0.07 0.00 -0.00 0.03 0.19 0.07 0.13 36 1 -0.13 -0.03 -0.17 -0.14 0.09 -0.07 0.22 -0.13 0.11 37 1 -0.01 -0.15 -0.06 0.09 -0.05 0.03 -0.30 0.07 -0.15 38 1 -0.00 0.04 0.03 -0.02 0.02 0.00 0.06 0.01 0.06 39 1 -0.03 0.01 0.06 -0.04 0.02 -0.00 0.12 -0.05 0.11 40 1 -0.02 0.00 0.05 -0.04 0.01 -0.01 0.12 -0.06 0.06 41 1 0.01 0.03 0.01 -0.01 0.01 -0.01 0.06 -0.00 0.00 42 1 0.12 0.01 -0.11 -0.02 0.03 -0.05 0.09 -0.05 -0.06 43 1 0.04 -0.01 -0.04 0.14 0.06 -0.05 -0.08 -0.11 -0.21 43 44 45 A A A Frequencies -- 666.6552 668.4494 696.0894 Red. masses -- 6.5480 2.8879 6.5104 Frc consts -- 1.7146 0.7603 1.8586 IR Inten -- 0.3146 15.2859 43.9736 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.04 0.01 0.00 -0.01 0.01 0.05 0.18 0.04 2 9 0.01 0.01 -0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 3 9 0.02 -0.01 -0.00 -0.04 0.01 0.01 0.04 0.02 0.00 4 8 0.00 0.01 0.01 -0.02 0.02 0.01 0.02 0.08 0.03 5 1 -0.17 0.03 -0.04 0.55 -0.21 0.22 0.16 0.06 0.07 6 7 -0.07 0.03 0.01 0.12 -0.06 0.01 0.08 -0.04 -0.05 7 7 0.07 -0.04 0.02 -0.10 0.06 -0.02 0.06 -0.03 -0.04 8 7 -0.11 0.05 -0.02 0.16 -0.08 0.02 -0.01 0.01 0.03 9 7 -0.01 -0.05 0.00 -0.02 -0.01 -0.00 0.10 -0.16 -0.13 10 7 -0.02 -0.04 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.03 11 6 0.00 -0.00 0.02 -0.02 0.01 -0.01 -0.07 0.03 -0.06 12 6 0.09 -0.04 0.02 -0.14 0.07 -0.02 -0.04 -0.00 -0.04 13 6 0.01 0.01 -0.04 -0.01 -0.01 0.01 -0.05 0.01 0.14 14 6 0.02 0.00 -0.01 -0.03 0.03 -0.05 -0.04 0.04 0.11 15 6 0.01 -0.01 -0.04 -0.00 0.00 0.04 -0.03 0.02 0.04 16 6 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 17 6 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 18 6 -0.02 -0.01 -0.00 0.05 0.01 0.01 -0.03 -0.01 0.00 19 6 -0.02 -0.01 -0.00 0.04 0.01 -0.01 -0.03 0.05 0.05 20 6 0.00 0.02 0.02 -0.01 -0.04 -0.01 -0.02 -0.06 -0.16 21 6 -0.03 -0.04 -0.02 0.10 0.00 0.03 -0.05 -0.23 0.10 22 6 0.00 -0.05 -0.00 -0.06 0.04 -0.04 -0.09 -0.26 -0.13 23 6 -0.01 -0.04 -0.00 -0.02 -0.01 -0.00 0.04 0.02 -0.00 24 6 -0.02 -0.01 -0.01 0.06 -0.04 0.03 -0.07 0.08 -0.11 25 6 -0.03 -0.07 0.02 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 26 6 -0.00 -0.25 -0.18 -0.02 -0.05 -0.05 0.02 0.00 0.07 27 6 0.11 0.02 -0.26 0.04 -0.00 -0.05 -0.04 0.02 0.05 28 6 0.03 0.06 -0.02 -0.01 0.02 -0.01 0.03 -0.01 0.02 29 6 -0.02 0.22 0.20 0.01 0.05 0.05 -0.03 0.01 0.00 30 6 -0.14 -0.05 0.29 -0.05 -0.00 0.06 0.02 -0.03 0.03 31 6 0.10 0.20 -0.07 0.03 0.05 -0.01 -0.01 -0.03 -0.02 32 1 0.04 -0.01 0.02 -0.09 0.04 -0.02 -0.23 0.11 -0.07 33 1 0.30 -0.14 0.06 -0.49 0.23 -0.05 -0.13 0.05 -0.10 34 1 -0.03 0.02 0.08 0.03 -0.02 -0.12 0.02 -0.01 -0.03 35 1 -0.04 -0.02 -0.01 0.08 0.03 0.05 -0.07 -0.05 -0.04 36 1 -0.08 -0.02 -0.00 0.15 -0.04 0.04 -0.16 -0.29 0.36 37 1 0.04 -0.10 -0.05 -0.17 0.03 -0.08 0.24 -0.10 0.01 38 1 -0.05 -0.25 -0.12 0.02 -0.07 -0.02 -0.06 0.02 0.07 39 1 0.10 0.07 -0.22 0.10 -0.01 -0.02 -0.14 0.09 0.03 40 1 -0.00 0.23 0.14 0.07 0.03 0.07 -0.12 0.04 -0.04 41 1 -0.15 -0.09 0.25 -0.01 -0.02 0.07 -0.03 -0.01 0.01 42 1 0.03 -0.00 -0.03 0.01 -0.02 -0.00 0.04 -0.03 0.19 43 1 0.02 -0.02 -0.11 -0.07 -0.00 0.12 -0.14 -0.07 0.12 46 47 48 A A A Frequencies -- 698.6356 707.7559 720.9037 Red. masses -- 3.3826 4.9596 6.1507 Frc consts -- 0.9728 1.4638 1.8833 IR Inten -- 67.8285 25.5416 32.9294 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 -0.01 0.01 0.04 -0.01 -0.03 0.04 0.07 2 9 0.00 0.00 -0.00 0.04 0.02 0.00 -0.03 -0.01 0.01 3 9 0.00 -0.01 -0.00 0.07 -0.00 -0.02 -0.02 0.02 0.02 4 8 0.01 -0.01 -0.00 0.00 0.03 0.01 -0.02 -0.11 -0.06 5 1 -0.24 0.07 -0.08 0.02 0.05 0.01 -0.21 0.12 -0.18 6 7 0.20 -0.10 0.05 0.01 -0.00 -0.03 0.02 -0.01 -0.01 7 7 0.20 -0.10 0.04 0.02 -0.01 -0.02 0.04 -0.01 -0.00 8 7 -0.08 0.04 -0.02 -0.01 0.01 0.02 -0.03 0.02 0.01 9 7 -0.00 0.03 0.03 -0.21 0.07 -0.10 -0.06 -0.09 -0.16 10 7 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.01 -0.02 -0.05 11 6 -0.22 0.11 0.01 -0.01 0.00 -0.03 -0.02 0.01 -0.01 12 6 -0.07 0.05 0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 13 6 -0.00 0.00 -0.07 -0.01 0.01 0.08 0.03 -0.02 0.04 14 6 0.02 -0.01 -0.00 -0.01 0.02 0.05 0.06 -0.10 0.09 15 6 0.01 -0.01 -0.03 -0.01 -0.04 -0.10 -0.07 0.11 0.28 16 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.03 -0.02 17 6 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.03 0.01 18 6 -0.01 -0.00 0.00 -0.07 -0.02 0.01 0.07 0.03 -0.04 19 6 -0.01 -0.01 -0.01 -0.05 -0.00 -0.01 0.04 0.04 0.08 20 6 0.00 0.02 0.04 0.00 0.06 0.03 -0.00 -0.08 -0.16 21 6 -0.01 0.01 -0.01 -0.05 -0.12 0.04 -0.08 0.31 -0.12 22 6 0.00 0.04 0.03 0.14 -0.14 0.09 0.19 -0.03 -0.09 23 6 0.00 0.00 0.00 -0.05 0.05 -0.04 -0.05 -0.05 -0.01 24 6 -0.01 0.00 0.01 0.29 -0.08 0.12 0.09 -0.07 -0.02 25 6 -0.00 0.00 0.00 0.05 -0.02 0.03 0.03 -0.02 -0.01 26 6 0.00 -0.00 -0.01 -0.11 0.04 -0.04 -0.04 0.04 0.01 27 6 0.00 -0.00 -0.01 0.06 -0.03 0.04 0.02 0.02 0.04 28 6 0.00 -0.00 -0.00 -0.11 0.04 -0.05 -0.05 0.02 -0.01 29 6 0.00 -0.00 -0.01 0.07 -0.03 0.02 0.01 0.01 0.06 30 6 0.01 0.00 -0.01 -0.09 0.03 -0.05 -0.06 -0.00 0.04 31 6 -0.00 0.00 0.01 0.01 -0.01 0.01 0.02 -0.02 -0.03 32 1 -0.70 0.35 -0.04 -0.03 0.01 -0.03 -0.09 0.04 -0.01 33 1 -0.27 0.14 0.01 0.01 -0.01 -0.04 0.00 -0.00 -0.02 34 1 -0.03 0.02 0.06 -0.13 0.03 0.21 0.23 -0.12 -0.42 35 1 -0.01 0.00 -0.01 -0.12 -0.05 -0.07 0.10 0.03 0.06 36 1 -0.02 0.04 -0.05 -0.18 -0.02 0.01 0.08 0.19 -0.09 37 1 0.01 0.01 0.02 -0.41 0.18 -0.20 -0.06 -0.08 -0.06 38 1 0.01 -0.00 -0.02 0.04 -0.01 0.02 -0.04 0.02 0.07 39 1 -0.00 -0.01 -0.02 0.33 -0.11 0.15 0.10 0.00 0.09 40 1 -0.00 -0.00 -0.01 0.32 -0.12 0.13 0.09 -0.02 0.10 41 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.02 0.07 42 1 0.02 -0.01 -0.06 0.01 0.00 0.09 -0.13 0.04 -0.00 43 1 0.03 -0.02 -0.15 -0.04 -0.02 0.07 0.21 0.12 -0.00 49 50 51 A A A Frequencies -- 748.8860 756.2478 789.0109 Red. masses -- 5.4609 2.3894 6.4603 Frc consts -- 1.8045 0.8051 2.3696 IR Inten -- 34.6057 9.5412 23.7217 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.06 0.00 -0.00 0.01 0.02 0.02 -0.04 2 9 -0.04 -0.01 -0.02 -0.01 -0.00 -0.01 -0.09 -0.01 -0.04 3 9 -0.10 -0.04 0.01 -0.03 -0.01 0.01 -0.17 -0.03 0.06 4 8 0.02 -0.01 -0.03 0.01 0.00 -0.00 0.01 -0.01 0.01 5 1 -0.04 0.20 -0.12 -0.00 0.02 -0.01 -0.04 -0.05 0.01 6 7 0.01 -0.01 -0.09 0.00 -0.00 -0.01 0.00 -0.00 0.00 7 7 0.04 0.00 -0.06 0.00 0.00 -0.01 0.00 -0.00 0.00 8 7 -0.02 0.03 0.07 0.00 0.00 0.01 0.00 -0.00 -0.00 9 7 0.01 -0.05 -0.07 0.05 -0.02 0.02 -0.06 -0.07 -0.03 10 7 0.02 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.05 0.12 11 6 -0.01 0.00 -0.08 -0.00 -0.00 -0.01 -0.00 0.00 0.00 12 6 -0.01 -0.04 -0.05 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 13 6 -0.13 -0.01 0.24 -0.03 -0.00 0.02 -0.04 -0.00 -0.00 14 6 -0.04 -0.01 0.10 -0.01 0.00 0.00 -0.02 0.02 -0.05 15 6 0.14 -0.06 -0.23 0.04 -0.01 -0.04 0.15 0.07 -0.04 16 6 0.06 0.09 0.01 0.02 0.03 0.00 0.19 0.21 0.04 17 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.03 -0.03 0.04 18 6 0.02 -0.02 0.03 0.01 -0.01 0.00 0.10 -0.04 -0.04 19 6 0.03 -0.07 -0.08 0.01 -0.02 -0.01 0.07 -0.07 0.04 20 6 0.02 0.04 0.19 0.00 -0.00 0.03 0.02 -0.09 -0.05 21 6 0.13 0.16 0.03 0.02 0.01 0.01 -0.13 0.02 -0.05 22 6 0.06 0.07 -0.10 -0.02 0.02 -0.02 0.06 -0.12 0.02 23 6 0.02 -0.07 0.01 -0.07 0.02 -0.03 -0.02 0.09 0.04 24 6 0.01 -0.05 -0.06 -0.07 0.02 -0.04 0.01 0.05 0.12 25 6 -0.05 0.00 -0.06 0.15 -0.05 0.06 -0.07 0.07 0.12 26 6 0.03 0.03 0.03 -0.05 0.02 -0.02 -0.05 -0.19 -0.02 27 6 -0.03 0.04 0.01 0.08 -0.02 0.04 -0.06 -0.14 -0.02 28 6 0.06 -0.01 0.04 -0.16 0.06 -0.07 0.05 -0.04 -0.06 29 6 -0.05 0.01 0.03 0.08 -0.03 0.04 0.06 0.10 -0.10 30 6 0.01 -0.03 0.06 -0.08 0.02 -0.03 0.10 0.11 -0.11 31 6 -0.01 -0.01 -0.04 0.05 -0.02 0.02 -0.04 0.04 0.09 32 1 -0.05 -0.01 -0.06 -0.00 -0.00 -0.01 -0.01 0.00 0.00 33 1 0.04 -0.04 -0.14 0.00 -0.00 -0.02 0.01 0.00 -0.00 34 1 -0.02 0.13 0.28 0.03 0.04 0.05 0.46 0.18 0.12 35 1 0.06 0.05 -0.00 0.03 0.01 0.01 0.21 0.03 0.12 36 1 0.09 0.24 -0.06 0.02 0.01 0.01 -0.12 -0.02 0.03 37 1 -0.25 0.01 -0.14 0.65 -0.25 0.29 0.09 0.02 0.03 38 1 0.08 0.00 0.11 -0.32 0.12 -0.13 0.11 -0.21 -0.16 39 1 -0.07 0.06 -0.01 0.14 -0.05 0.06 -0.04 -0.06 0.06 40 1 -0.10 0.03 -0.00 0.19 -0.07 0.09 0.03 0.09 0.00 41 1 0.05 -0.00 0.12 -0.26 0.09 -0.10 0.17 -0.10 -0.24 42 1 -0.20 0.00 0.30 -0.02 -0.01 0.04 -0.03 -0.01 0.02 43 1 -0.15 -0.00 0.27 -0.04 -0.01 0.03 -0.06 -0.01 0.01 52 53 54 A A A Frequencies -- 800.5709 809.5393 816.7481 Red. masses -- 5.6373 1.8043 4.0923 Frc consts -- 2.1287 0.6967 1.6084 IR Inten -- 45.8811 31.8861 21.0916 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.01 2 9 -0.06 -0.00 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 3 9 -0.10 -0.02 0.04 0.02 0.00 -0.01 -0.03 -0.00 0.01 4 8 0.01 0.02 0.02 -0.00 0.00 -0.00 -0.01 0.04 0.06 5 1 -0.02 -0.06 0.04 0.00 0.01 -0.00 -0.05 -0.26 0.14 6 7 -0.00 0.00 0.03 0.00 -0.00 -0.01 0.02 -0.00 -0.08 7 7 -0.02 0.00 0.02 0.00 -0.00 -0.00 0.03 -0.05 -0.06 8 7 0.03 -0.02 -0.03 -0.01 0.00 0.01 -0.11 0.06 0.08 9 7 -0.02 0.12 0.05 -0.01 -0.01 -0.01 0.00 0.07 0.06 10 7 0.04 -0.05 -0.11 0.00 0.00 0.01 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.03 -0.00 0.00 -0.01 -0.01 0.02 -0.08 12 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.04 -0.07 -0.02 13 6 -0.01 0.00 -0.09 0.00 0.00 0.02 0.15 0.08 0.27 14 6 -0.02 0.02 -0.04 0.00 -0.00 0.00 -0.03 0.04 -0.19 15 6 0.09 0.05 -0.02 -0.02 -0.01 0.00 -0.03 0.06 0.05 16 6 0.15 0.17 0.02 -0.03 -0.04 -0.01 -0.03 -0.02 0.03 17 6 -0.02 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.02 0.02 18 6 0.07 -0.04 -0.03 -0.02 0.01 0.01 0.04 0.02 -0.07 19 6 0.04 -0.04 0.04 -0.01 0.01 -0.01 0.01 -0.03 0.04 20 6 0.01 -0.07 -0.07 -0.00 0.01 0.02 0.01 -0.00 -0.04 21 6 -0.15 -0.10 0.00 0.04 0.01 0.00 -0.01 -0.11 -0.15 22 6 0.02 -0.04 0.13 -0.00 0.02 -0.02 0.01 0.07 0.04 23 6 -0.05 -0.01 -0.08 -0.14 0.05 -0.06 -0.01 -0.04 0.00 24 6 0.09 -0.04 -0.04 0.10 -0.04 0.05 -0.02 -0.03 0.01 25 6 -0.01 -0.04 -0.14 -0.08 0.03 -0.02 0.00 -0.00 0.00 26 6 0.07 0.20 0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 27 6 0.03 0.16 -0.01 -0.05 -0.00 -0.02 0.01 0.00 -0.01 28 6 0.02 0.01 0.10 0.08 -0.03 0.03 -0.00 -0.00 -0.00 29 6 -0.10 -0.12 0.06 -0.04 0.03 -0.02 0.00 -0.00 0.00 30 6 -0.09 -0.13 0.11 0.01 0.01 -0.01 0.00 0.01 0.00 31 6 0.01 -0.03 -0.09 -0.03 0.01 -0.00 0.00 0.00 -0.00 32 1 0.01 0.00 0.02 -0.00 -0.00 -0.01 -0.03 0.03 -0.10 33 1 -0.02 0.03 0.04 0.00 -0.01 -0.01 0.13 -0.14 -0.07 34 1 0.33 0.15 0.16 -0.08 -0.03 -0.04 0.12 -0.08 -0.22 35 1 0.12 -0.00 0.05 -0.03 0.00 -0.02 0.13 0.00 0.26 36 1 -0.18 -0.11 0.04 0.06 -0.00 -0.00 0.30 -0.31 -0.22 37 1 0.29 -0.08 0.16 0.75 -0.28 0.33 -0.05 -0.02 -0.00 38 1 0.12 0.14 0.25 0.22 -0.09 0.08 -0.00 0.01 -0.02 39 1 0.08 0.05 -0.09 0.03 -0.02 0.02 0.00 -0.01 -0.02 40 1 -0.00 -0.13 -0.03 0.07 -0.01 0.04 -0.01 0.00 0.00 41 1 0.04 0.00 0.32 0.26 -0.09 0.09 -0.01 0.02 0.00 42 1 0.06 -0.02 -0.09 -0.01 0.00 0.02 0.15 0.08 0.30 43 1 -0.05 -0.03 -0.09 0.00 0.00 0.02 0.08 0.02 0.27 55 56 57 A A A Frequencies -- 867.9438 868.1238 881.2691 Red. masses -- 1.4980 2.0255 1.7013 Frc consts -- 0.6649 0.8994 0.7785 IR Inten -- 40.2029 204.5050 31.8942 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.00 0.01 2 9 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.02 3 9 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 4 8 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 5 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.04 -0.02 0.02 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 9 7 0.00 -0.02 -0.00 -0.02 -0.03 -0.01 0.01 0.01 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 14 6 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.00 -0.00 -0.01 15 6 0.03 -0.02 -0.02 0.07 -0.05 -0.04 -0.01 0.01 0.07 16 6 -0.01 -0.03 0.03 -0.02 -0.07 0.06 0.06 -0.06 -0.16 17 6 0.01 -0.02 0.01 0.01 -0.04 0.03 -0.03 -0.01 0.11 18 6 -0.00 0.04 -0.06 -0.00 0.09 -0.14 0.00 0.04 -0.08 19 6 -0.01 0.02 0.01 -0.02 0.04 0.01 -0.01 0.00 0.03 20 6 -0.00 0.03 0.01 -0.00 0.08 0.02 -0.00 0.01 -0.02 21 6 -0.00 0.02 0.03 -0.00 0.04 0.07 0.01 -0.00 -0.00 22 6 -0.01 -0.02 -0.00 -0.01 -0.05 0.00 -0.00 0.02 -0.01 23 6 0.00 0.01 0.03 -0.02 0.04 0.05 0.01 -0.01 -0.02 24 6 -0.04 0.02 -0.01 0.02 0.02 0.03 0.00 -0.01 -0.01 25 6 0.06 -0.02 0.02 -0.03 0.01 -0.01 0.00 -0.00 -0.00 26 6 -0.09 0.04 -0.04 0.06 -0.00 0.02 -0.00 -0.01 0.00 27 6 -0.07 0.04 -0.04 0.06 0.00 0.00 -0.01 -0.01 0.01 28 6 0.03 -0.01 0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 29 6 0.03 -0.03 0.01 -0.03 -0.02 -0.01 0.00 0.01 0.00 30 6 0.02 -0.02 0.01 -0.03 -0.02 0.00 0.00 0.01 -0.00 31 6 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 33 1 0.01 -0.00 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.00 34 1 0.04 -0.06 -0.10 0.08 -0.12 -0.21 -0.34 0.13 0.82 35 1 0.07 -0.01 0.30 0.16 -0.03 0.68 0.09 -0.01 0.33 36 1 -0.02 0.02 0.06 -0.05 0.04 0.14 0.07 -0.04 -0.00 37 1 0.01 0.02 0.06 -0.03 0.07 0.09 0.01 -0.02 -0.03 38 1 0.53 -0.18 0.24 -0.32 0.13 -0.12 0.00 -0.01 -0.00 39 1 0.52 -0.18 0.21 -0.29 0.11 -0.17 -0.00 -0.00 0.02 40 1 -0.21 0.06 -0.11 0.14 -0.08 0.03 0.00 0.01 0.01 41 1 -0.22 0.07 -0.09 0.12 -0.07 0.07 0.01 0.01 -0.00 42 1 0.01 0.00 -0.01 0.02 0.01 -0.04 -0.03 -0.00 0.01 43 1 0.01 0.01 -0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 58 59 60 A A A Frequencies -- 888.5833 890.6550 892.6769 Red. masses -- 3.3910 1.5618 1.6279 Frc consts -- 1.5775 0.7299 0.7643 IR Inten -- 19.5562 17.8775 26.5681 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.01 -0.10 -0.01 -0.00 0.02 -0.00 -0.00 0.00 2 9 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 -0.05 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 6 7 0.02 -0.01 -0.01 0.04 -0.02 0.01 0.00 -0.00 0.00 7 7 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 0.00 0.01 0.04 -0.02 -0.00 0.00 -0.00 -0.00 9 7 -0.02 -0.08 -0.01 0.00 0.01 0.00 0.02 -0.00 0.01 10 7 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 11 6 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 12 6 -0.08 0.03 -0.01 -0.16 0.09 -0.02 -0.00 0.00 -0.00 13 6 0.02 0.01 0.03 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.04 -0.00 0.00 0.01 0.00 -0.00 0.00 15 6 -0.01 0.01 0.04 0.00 -0.00 -0.01 -0.00 0.00 -0.00 16 6 0.01 0.01 -0.07 -0.00 -0.00 0.01 -0.00 0.00 0.00 17 6 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.01 -0.03 0.07 -0.00 0.00 -0.01 0.00 -0.00 -0.00 19 6 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 21 6 0.04 0.06 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 22 6 -0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 -0.10 0.06 0.28 0.02 -0.01 -0.06 0.03 -0.01 0.01 24 6 -0.03 0.05 0.10 0.01 -0.01 -0.02 -0.07 0.02 -0.03 25 6 -0.00 0.01 0.02 -0.00 -0.00 -0.01 0.11 -0.04 0.05 26 6 0.03 0.05 -0.02 -0.01 -0.01 0.00 -0.04 0.01 -0.01 27 6 0.05 0.06 -0.07 -0.01 -0.01 0.01 -0.02 0.00 -0.01 28 6 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.07 -0.02 0.03 29 6 -0.03 -0.10 -0.02 0.01 0.02 0.00 -0.10 0.04 -0.04 30 6 -0.04 -0.08 0.01 0.01 0.02 -0.00 -0.08 0.03 -0.04 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.03 0.01 -0.01 32 1 0.06 -0.03 -0.00 0.14 -0.07 0.02 0.00 -0.00 0.00 33 1 0.39 -0.19 0.02 0.86 -0.40 0.07 0.01 -0.00 0.00 34 1 -0.16 0.08 0.28 0.02 -0.01 -0.03 0.01 -0.00 -0.01 35 1 -0.10 0.04 -0.39 0.01 -0.01 0.05 0.00 -0.00 0.00 36 1 0.07 0.04 -0.02 -0.03 0.01 0.02 -0.01 0.00 -0.00 37 1 -0.14 0.19 0.47 0.04 -0.04 -0.11 -0.09 0.03 -0.05 38 1 -0.01 0.05 0.05 0.00 -0.01 -0.01 0.11 -0.04 0.05 39 1 0.05 0.00 -0.12 -0.01 0.00 0.03 0.13 -0.05 0.06 40 1 0.04 -0.10 -0.09 -0.01 0.02 0.02 0.65 -0.23 0.29 41 1 -0.02 -0.08 0.03 -0.00 0.02 -0.01 0.50 -0.18 0.22 42 1 -0.00 0.01 0.04 -0.01 0.00 -0.03 -0.00 -0.00 -0.00 43 1 0.00 0.01 0.05 0.00 0.01 0.01 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 920.0176 929.8378 944.7392 Red. masses -- 3.7426 1.4150 5.3359 Frc consts -- 1.8664 0.7208 2.8060 IR Inten -- 54.0949 3.6415 28.4323 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.04 0.00 0.00 -0.00 0.02 0.02 -0.04 2 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.02 -0.02 3 9 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 4 8 0.06 0.20 0.03 -0.00 0.00 0.00 -0.03 -0.06 -0.01 5 1 0.01 0.23 0.01 -0.01 0.00 -0.00 -0.00 -0.09 0.01 6 7 -0.01 -0.01 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 7 7 0.02 0.04 0.00 0.03 -0.02 0.00 -0.01 -0.02 -0.00 8 7 0.02 -0.02 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 9 7 0.03 0.07 -0.01 0.00 0.00 -0.00 0.11 0.22 -0.07 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 -0.00 -0.01 0.01 -0.16 0.08 -0.02 0.01 -0.00 -0.00 12 6 0.01 0.04 -0.02 0.03 -0.01 0.00 -0.01 -0.01 0.01 13 6 -0.16 -0.15 -0.02 -0.00 0.00 0.00 0.00 0.07 -0.00 14 6 0.09 -0.12 0.13 0.00 -0.00 0.00 -0.01 0.05 -0.05 15 6 -0.06 0.05 -0.04 0.00 -0.00 0.00 0.11 -0.10 0.06 16 6 -0.02 -0.01 0.04 0.00 -0.00 0.00 0.08 -0.06 0.04 17 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.05 -0.02 -0.03 18 6 0.03 -0.00 -0.07 -0.00 0.00 -0.00 -0.06 0.12 0.06 19 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.04 -0.03 20 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 21 6 -0.01 -0.10 -0.14 -0.00 -0.00 -0.00 -0.06 0.00 0.06 22 6 0.02 0.05 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 23 6 -0.09 -0.08 0.13 -0.00 -0.00 0.00 -0.16 -0.23 0.18 24 6 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.05 -0.08 -0.18 25 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.03 -0.08 26 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.02 27 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.06 -0.08 0.08 28 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.02 29 6 0.00 0.02 0.00 0.00 0.00 0.00 0.03 0.13 0.03 30 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 0.06 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 32 1 -0.04 -0.03 0.04 0.87 -0.42 0.08 -0.03 0.03 -0.02 33 1 0.08 0.02 -0.06 -0.16 0.07 -0.01 0.01 -0.02 0.02 34 1 0.09 -0.06 -0.20 0.00 -0.00 -0.00 0.09 -0.05 0.11 35 1 0.13 -0.06 0.41 0.00 0.00 0.01 -0.12 0.17 -0.23 36 1 0.15 -0.17 -0.23 0.00 -0.00 -0.00 -0.26 0.10 0.17 37 1 -0.12 -0.01 0.23 -0.00 -0.00 0.01 -0.22 -0.06 0.42 38 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.05 -0.07 0.07 39 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.08 -0.01 0.15 40 1 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.01 0.13 0.12 41 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 0.08 -0.01 42 1 -0.52 -0.03 -0.06 0.00 -0.00 0.01 0.20 -0.01 0.07 43 1 0.09 0.11 0.04 -0.01 -0.00 -0.00 -0.16 -0.09 -0.04 64 65 66 A A A Frequencies -- 950.6146 990.4187 999.5973 Red. masses -- 5.1892 6.0951 1.3511 Frc consts -- 2.7629 3.5227 0.7954 IR Inten -- 13.9721 17.9838 0.0184 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.13 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.03 0.12 0.02 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 5 1 -0.03 -0.07 0.06 -0.03 0.04 -0.01 -0.00 0.00 -0.00 6 7 -0.00 -0.01 -0.00 -0.13 -0.19 0.37 0.00 0.00 -0.00 7 7 0.01 0.02 -0.01 0.03 0.02 -0.21 -0.00 -0.00 0.00 8 7 -0.01 0.00 0.02 0.07 0.13 -0.03 0.00 -0.00 -0.00 9 7 -0.04 -0.07 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.01 -0.01 -0.07 -0.20 -0.23 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 0.08 0.19 0.10 -0.00 -0.00 -0.00 13 6 -0.12 -0.08 0.03 0.01 0.07 0.03 0.00 0.00 -0.00 14 6 0.07 -0.02 -0.11 0.01 -0.00 0.01 -0.00 -0.00 0.00 15 6 0.17 -0.12 0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.11 -0.17 0.07 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.12 -0.04 -0.07 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.11 0.26 0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.04 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.08 0.01 -0.10 0.00 -0.01 -0.01 -0.00 -0.00 0.00 22 6 0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 23 6 0.08 0.09 -0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.03 0.03 0.07 -0.00 0.00 0.01 0.01 -0.00 0.01 25 6 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.02 0.01 -0.01 26 6 0.01 0.03 -0.01 0.00 0.00 -0.00 0.10 -0.04 0.05 27 6 0.03 0.03 -0.03 0.00 0.00 -0.00 -0.11 0.04 -0.05 28 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.02 -0.01 0.01 29 6 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 32 1 -0.02 -0.02 0.01 0.05 0.01 -0.49 0.00 0.00 -0.00 33 1 0.02 0.01 -0.05 0.16 0.28 -0.41 -0.00 -0.00 0.00 34 1 0.11 -0.17 0.20 0.01 0.00 -0.00 0.00 -0.00 0.00 35 1 -0.16 0.40 -0.34 0.00 -0.01 0.02 -0.00 0.00 0.00 36 1 0.03 -0.08 -0.09 0.00 -0.00 -0.02 -0.00 0.00 -0.00 37 1 0.08 0.01 -0.22 0.00 -0.00 -0.01 -0.03 0.01 -0.01 38 1 0.03 0.03 -0.03 0.00 0.00 -0.00 -0.57 0.20 -0.25 39 1 0.03 0.00 -0.06 0.00 0.00 -0.00 0.64 -0.23 0.28 40 1 0.01 -0.05 -0.04 -0.00 -0.00 -0.00 0.04 -0.01 0.02 41 1 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 42 1 -0.38 -0.01 0.07 0.09 0.00 0.20 0.00 -0.00 0.00 43 1 -0.03 0.05 0.12 -0.07 -0.04 -0.04 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1007.3807 1022.0575 1025.3122 Red. masses -- 2.2121 1.3476 2.1406 Frc consts -- 1.3226 0.8294 1.3258 IR Inten -- 94.3533 0.2863 45.2033 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 2 9 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 3 9 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.02 0.03 4 8 -0.03 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 5 1 0.04 0.06 -0.01 -0.00 -0.00 0.00 0.03 0.08 -0.02 6 7 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.02 7 7 -0.05 -0.08 0.01 -0.00 -0.00 -0.00 0.02 0.03 0.00 8 7 0.06 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 9 7 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.02 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 12 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 13 6 -0.05 0.19 -0.04 -0.00 0.00 0.00 0.07 -0.05 -0.02 14 6 0.04 -0.06 0.14 0.00 -0.00 -0.00 -0.09 0.03 0.05 15 6 -0.03 0.03 -0.04 -0.00 -0.00 0.00 -0.01 0.12 -0.11 16 6 0.03 -0.04 0.02 0.00 0.00 0.00 -0.04 -0.11 -0.00 17 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.02 -0.02 -0.03 18 6 -0.01 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.08 0.05 19 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.09 0.01 20 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.05 0.04 -0.02 21 6 -0.02 -0.03 -0.08 0.00 -0.00 -0.00 -0.05 0.04 0.04 22 6 0.02 0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.03 0.02 23 6 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.01 0.01 -0.03 25 6 -0.01 0.01 0.02 0.03 -0.01 0.01 0.01 -0.01 -0.02 26 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.02 28 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 29 6 -0.01 -0.02 -0.00 0.10 -0.03 0.04 0.01 0.02 0.00 30 6 -0.00 -0.00 -0.00 -0.11 0.04 -0.05 -0.01 -0.00 0.00 31 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.03 0.08 -0.05 0.00 0.00 -0.00 -0.01 -0.03 0.02 33 1 0.01 -0.04 0.08 0.00 -0.00 0.00 -0.01 0.02 -0.00 34 1 0.13 -0.06 0.06 0.00 0.00 -0.00 0.09 -0.11 0.17 35 1 0.03 0.09 0.07 -0.00 -0.00 0.00 0.06 0.27 -0.21 36 1 0.27 -0.20 -0.17 -0.01 0.01 -0.00 0.57 -0.48 0.17 37 1 0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.04 0.05 38 1 0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.00 0.00 0.00 39 1 0.01 0.01 -0.02 0.03 -0.01 0.01 -0.01 -0.02 0.02 40 1 -0.00 -0.02 -0.01 -0.55 0.20 -0.25 -0.00 0.03 -0.01 41 1 -0.00 -0.00 -0.00 0.65 -0.24 0.28 0.02 -0.01 0.01 42 1 0.54 -0.08 0.26 0.00 -0.00 0.00 -0.01 0.04 -0.25 43 1 -0.40 -0.28 -0.28 -0.00 -0.00 -0.00 0.23 0.12 0.01 70 71 72 A A A Frequencies -- 1046.5568 1048.9564 1060.8631 Red. masses -- 2.2575 2.3366 4.6679 Frc consts -- 1.4568 1.5148 3.0952 IR Inten -- 56.4404 25.4280 63.8465 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 4 8 0.01 0.04 0.00 -0.00 -0.02 -0.00 -0.02 -0.01 0.01 5 1 0.01 -0.05 0.03 -0.01 0.02 -0.02 -0.00 0.04 -0.01 6 7 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.08 -0.01 7 7 -0.02 -0.03 0.00 0.01 0.01 -0.00 0.19 0.36 -0.04 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.05 0.07 9 7 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 10 7 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.13 12 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.12 -0.22 0.14 13 6 -0.03 0.02 -0.00 0.01 -0.01 0.00 -0.02 0.06 -0.07 14 6 0.02 -0.02 -0.02 -0.00 0.00 0.01 0.02 -0.01 0.02 15 6 0.14 -0.09 0.04 -0.11 0.06 -0.03 0.02 -0.03 0.01 16 6 -0.06 0.04 -0.02 0.05 -0.02 0.02 0.00 0.02 0.00 17 6 -0.03 0.02 0.02 0.02 -0.02 -0.01 -0.00 0.00 0.01 18 6 0.01 -0.08 -0.01 -0.01 0.06 0.00 -0.00 -0.01 -0.01 19 6 -0.01 0.04 -0.01 0.01 -0.02 0.01 -0.00 0.02 -0.00 20 6 -0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.01 21 6 -0.08 0.06 -0.02 0.07 -0.05 -0.00 -0.02 -0.00 -0.03 22 6 0.01 -0.02 0.02 -0.01 0.02 -0.01 0.00 0.00 -0.00 23 6 0.01 0.02 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 25 6 0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.00 0.00 0.01 26 6 0.04 0.09 -0.01 0.06 0.13 -0.02 0.00 0.01 -0.00 27 6 -0.05 -0.09 0.05 -0.06 -0.12 0.05 -0.00 -0.00 -0.00 28 6 0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.00 -0.00 -0.00 29 6 0.04 0.11 -0.01 0.05 0.13 -0.02 0.00 0.00 -0.00 30 6 -0.04 -0.08 0.04 -0.06 -0.12 0.06 -0.00 -0.01 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 0.01 0.03 -0.02 -0.00 -0.01 0.01 -0.20 -0.35 0.25 33 1 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.16 -0.29 0.42 34 1 -0.43 0.09 -0.21 0.33 -0.06 0.15 -0.06 0.02 -0.04 35 1 -0.08 -0.19 -0.03 0.06 0.13 0.04 -0.02 -0.05 0.02 36 1 0.46 -0.39 0.10 -0.37 0.34 -0.13 0.10 -0.08 -0.04 37 1 -0.01 0.06 0.05 0.01 0.03 0.02 0.00 -0.01 -0.02 38 1 0.11 0.11 -0.17 0.17 0.16 -0.25 0.01 0.01 -0.02 39 1 -0.05 -0.22 -0.05 -0.06 -0.30 -0.10 -0.00 -0.02 -0.01 40 1 0.12 0.13 -0.15 0.17 0.15 -0.23 0.01 0.00 -0.02 41 1 -0.05 -0.22 -0.08 -0.08 -0.32 -0.12 -0.00 -0.02 -0.01 42 1 0.03 -0.01 0.06 -0.02 0.00 -0.00 0.28 -0.02 -0.17 43 1 -0.07 -0.04 -0.05 0.02 0.01 0.03 -0.12 -0.09 -0.17 73 74 75 A A A Frequencies -- 1104.8088 1126.4288 1154.7916 Red. masses -- 2.1709 2.9575 1.3428 Frc consts -- 1.5612 2.2110 1.0551 IR Inten -- 2.1818 102.1942 6.3827 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.01 -0.00 -0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 3 9 0.02 0.01 -0.01 -0.09 -0.04 0.04 0.00 0.00 -0.00 4 8 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 5 1 -0.01 0.01 0.00 -0.05 -0.15 0.02 0.01 0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 9 7 -0.08 -0.14 0.06 -0.03 -0.01 0.05 0.01 0.02 -0.02 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 13 6 0.02 0.00 -0.00 -0.10 0.03 -0.00 0.00 -0.00 0.00 14 6 -0.03 -0.02 -0.00 0.17 -0.01 -0.04 -0.01 0.01 0.00 15 6 -0.03 -0.03 0.00 0.09 0.13 0.00 0.00 -0.00 0.00 16 6 0.03 0.02 0.01 -0.11 -0.09 -0.01 0.00 0.00 -0.00 17 6 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 18 6 -0.01 0.00 -0.01 0.04 -0.01 0.02 -0.00 0.00 -0.00 19 6 0.00 0.02 -0.01 -0.01 -0.08 0.03 0.00 0.00 -0.00 20 6 -0.03 -0.04 0.02 0.11 0.15 -0.11 -0.00 -0.00 0.00 21 6 -0.01 -0.02 0.00 0.05 -0.02 -0.03 -0.00 -0.00 0.00 22 6 -0.00 0.06 0.04 -0.03 -0.03 0.04 0.01 -0.00 -0.01 23 6 0.04 0.08 -0.03 0.02 0.02 -0.03 0.00 -0.00 -0.01 24 6 0.04 -0.02 -0.10 0.01 -0.01 -0.02 -0.01 -0.02 0.01 25 6 0.04 -0.06 -0.13 0.01 -0.03 -0.05 -0.03 -0.03 0.04 26 6 -0.01 -0.04 0.01 -0.00 -0.00 0.00 -0.00 0.06 0.05 27 6 -0.02 -0.02 0.04 -0.01 -0.01 0.01 0.04 0.01 -0.07 28 6 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.02 -0.04 0.01 29 6 0.00 0.06 0.04 0.00 0.03 0.02 -0.01 0.04 0.05 30 6 0.03 0.04 -0.03 0.01 0.01 -0.01 0.03 -0.01 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 32 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.01 -0.03 -0.03 0.03 0.00 0.00 -0.01 34 1 0.12 0.01 0.03 -0.39 -0.05 -0.11 0.00 0.00 0.00 35 1 -0.03 -0.04 0.06 0.14 0.21 -0.19 -0.01 -0.01 0.00 36 1 0.07 0.02 -0.19 -0.43 0.22 0.22 0.00 -0.02 0.02 37 1 -0.07 0.55 0.61 -0.02 0.20 0.20 -0.00 0.02 0.01 38 1 -0.14 -0.06 0.26 -0.05 -0.02 0.10 -0.14 0.03 0.35 39 1 -0.03 0.01 0.07 -0.01 -0.02 -0.00 0.04 -0.30 -0.35 40 1 -0.06 0.05 0.18 -0.03 0.02 0.08 -0.21 0.00 0.47 41 1 0.03 0.14 0.05 0.01 0.04 0.00 0.03 -0.41 -0.41 42 1 0.02 0.01 -0.03 -0.14 -0.04 0.32 0.01 0.00 -0.02 43 1 0.02 -0.00 0.00 -0.13 -0.06 -0.11 0.00 0.00 0.01 76 77 78 A A A Frequencies -- 1189.9371 1195.8239 1216.1406 Red. masses -- 1.7335 2.0899 1.4110 Frc consts -- 1.4462 1.7608 1.2296 IR Inten -- 44.5263 198.6900 27.0286 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.06 0.02 0.02 -0.01 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.01 -0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.03 0.01 5 1 -0.01 -0.00 -0.00 -0.07 -0.12 0.02 0.02 0.08 -0.01 6 7 0.04 0.07 -0.05 -0.01 -0.02 -0.02 -0.01 -0.03 -0.02 7 7 -0.01 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.02 8 7 0.01 0.01 -0.07 0.04 0.05 0.01 0.04 0.04 -0.02 9 7 -0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.00 -0.02 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 -0.07 -0.15 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.02 12 6 0.05 0.12 0.04 -0.03 -0.05 0.04 -0.02 -0.03 0.03 13 6 0.01 0.01 0.04 -0.02 0.00 -0.01 0.03 0.00 -0.01 14 6 -0.00 0.00 -0.00 0.09 -0.03 -0.07 -0.08 -0.04 -0.01 15 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.03 0.02 -0.02 0.01 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.09 -0.03 -0.03 0.02 0.01 0.01 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 20 6 -0.00 0.00 -0.00 -0.08 -0.07 0.06 0.02 0.02 -0.01 21 6 0.00 -0.00 0.00 0.02 0.10 0.01 -0.01 -0.01 0.03 22 6 0.00 0.01 -0.00 -0.05 -0.11 0.04 0.01 0.03 -0.01 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 24 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.02 25 6 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 -0.03 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.02 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.07 29 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.02 0.02 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 32 1 -0.26 -0.47 0.33 0.05 0.08 -0.10 0.08 0.14 -0.17 33 1 -0.05 0.02 0.71 -0.05 -0.08 0.19 -0.06 -0.07 0.26 34 1 -0.00 -0.00 -0.00 0.51 -0.06 0.22 -0.10 0.01 -0.04 35 1 0.01 0.01 -0.00 0.09 0.12 0.05 -0.03 -0.03 -0.02 36 1 -0.01 0.00 0.01 0.15 -0.15 0.34 -0.05 0.06 -0.06 37 1 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.00 0.00 0.01 38 1 0.00 0.00 -0.00 -0.02 -0.00 0.04 0.15 0.05 -0.30 39 1 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.40 0.32 40 1 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.18 -0.06 0.37 41 1 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.26 -0.18 42 1 -0.04 0.01 0.13 -0.30 -0.01 0.42 -0.13 0.00 0.20 43 1 -0.00 0.00 0.04 0.06 -0.05 -0.22 0.20 0.00 -0.25 79 80 81 A A A Frequencies -- 1217.7000 1236.0270 1245.0134 Red. masses -- 1.5030 2.4224 3.0229 Frc consts -- 1.3131 2.1805 2.7607 IR Inten -- 18.8095 190.8034 25.4253 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.01 2 9 0.02 0.01 0.01 0.09 0.04 0.03 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 4 8 -0.02 -0.03 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 5 1 -0.03 -0.11 0.01 0.03 0.07 -0.00 -0.01 -0.02 0.01 6 7 0.02 0.04 0.02 -0.00 -0.01 0.00 0.00 0.01 0.00 7 7 0.01 0.02 -0.03 0.00 0.01 0.01 0.00 -0.00 -0.01 8 7 -0.04 -0.05 0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.01 9 7 -0.01 0.01 0.02 0.01 -0.04 -0.05 -0.02 -0.02 0.02 10 7 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.03 -0.04 -0.09 11 6 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 12 6 0.02 0.03 -0.03 0.00 0.01 -0.00 0.00 0.00 -0.00 13 6 -0.04 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.09 0.04 0.01 -0.04 -0.00 0.01 -0.01 -0.02 -0.00 15 6 -0.00 0.00 -0.00 0.08 -0.08 0.05 0.00 -0.01 0.01 16 6 -0.02 0.00 -0.01 -0.04 0.03 -0.02 0.01 0.00 0.00 17 6 -0.04 -0.01 -0.02 -0.15 -0.11 -0.06 -0.01 -0.02 -0.01 18 6 -0.00 -0.00 -0.00 0.01 -0.03 0.01 0.01 -0.01 0.00 19 6 -0.00 0.01 -0.00 -0.06 0.03 0.02 -0.02 -0.00 0.01 20 6 -0.03 -0.02 0.02 -0.04 0.05 -0.03 -0.01 0.02 -0.01 21 6 0.01 0.01 -0.03 -0.05 -0.07 0.03 0.01 0.01 -0.00 22 6 -0.01 -0.02 0.01 0.07 0.13 -0.04 -0.03 -0.03 0.03 23 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.05 0.09 24 6 0.01 -0.00 -0.01 -0.01 -0.03 0.00 0.02 0.06 0.01 25 6 0.00 0.00 -0.00 -0.01 0.02 0.04 0.04 -0.02 -0.12 26 6 0.02 0.02 -0.03 -0.00 -0.00 0.01 -0.00 -0.09 -0.07 27 6 0.00 0.03 0.02 0.01 0.00 -0.01 -0.03 0.01 0.09 28 6 0.02 -0.03 -0.07 -0.00 0.00 0.01 -0.07 0.12 0.25 29 6 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 -0.02 0.05 0.09 30 6 -0.01 -0.03 0.00 -0.00 0.00 0.01 0.05 -0.01 -0.11 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 -0.10 -0.16 0.20 0.03 0.05 -0.04 -0.02 -0.04 0.04 33 1 0.07 0.08 -0.31 -0.00 -0.00 0.03 0.01 0.01 -0.06 34 1 0.15 -0.02 0.06 0.21 -0.01 0.10 -0.05 0.01 -0.02 35 1 0.05 0.06 0.01 0.52 0.70 -0.09 0.14 0.17 -0.02 36 1 0.05 -0.07 0.06 -0.12 -0.01 -0.01 0.06 0.10 -0.25 37 1 -0.01 0.06 0.08 -0.02 0.06 0.09 0.08 -0.33 -0.43 38 1 0.13 0.04 -0.26 0.02 0.00 -0.04 0.12 -0.08 -0.33 39 1 -0.00 0.37 0.30 0.01 -0.03 -0.04 -0.04 0.01 0.10 40 1 -0.17 -0.05 0.34 0.04 -0.01 -0.10 -0.01 0.06 0.07 41 1 -0.01 -0.20 -0.13 -0.00 -0.02 -0.01 0.05 -0.30 -0.37 42 1 0.14 -0.01 -0.22 0.05 0.01 -0.07 0.05 0.00 -0.04 43 1 -0.23 -0.01 0.28 0.03 -0.00 -0.05 -0.02 -0.00 0.02 82 83 84 A A A Frequencies -- 1253.1357 1263.7736 1269.5686 Red. masses -- 1.7095 1.9576 1.6812 Frc consts -- 1.5817 1.8421 1.5965 IR Inten -- 22.6301 46.0016 13.1285 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 2 9 0.01 -0.00 0.00 0.04 0.01 0.01 0.02 0.00 0.00 3 9 -0.02 -0.00 0.00 -0.04 -0.01 0.02 -0.01 -0.00 0.00 4 8 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.02 -0.03 -0.00 5 1 -0.01 -0.02 0.00 -0.02 -0.05 0.02 0.02 0.05 -0.02 6 7 -0.00 -0.00 0.00 0.01 0.03 0.01 -0.04 -0.08 -0.02 7 7 0.00 0.00 -0.00 -0.00 -0.01 -0.03 0.02 0.05 0.08 8 7 0.00 0.00 0.00 0.00 -0.00 0.02 -0.03 -0.04 -0.09 9 7 0.01 -0.00 -0.02 -0.01 -0.04 -0.02 -0.01 -0.00 0.01 10 7 0.01 -0.02 -0.04 -0.00 0.01 0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 12 6 -0.00 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.06 -0.04 13 6 -0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.02 -0.01 0.06 14 6 0.02 0.02 -0.01 -0.01 -0.02 -0.01 0.05 0.05 0.02 15 6 -0.00 0.01 -0.01 0.03 -0.03 0.02 0.03 0.00 0.01 16 6 -0.03 -0.01 -0.01 -0.07 -0.01 -0.03 -0.03 -0.01 -0.01 17 6 -0.02 0.02 0.00 -0.08 0.00 -0.01 -0.03 0.00 -0.01 18 6 -0.02 0.03 -0.00 -0.04 0.04 0.00 -0.01 0.01 -0.00 19 6 0.03 0.01 -0.01 0.04 0.02 -0.02 0.02 0.01 -0.01 20 6 0.05 -0.02 0.00 0.12 0.01 -0.02 0.02 -0.01 0.00 21 6 -0.02 -0.02 0.01 -0.03 -0.04 0.03 0.01 -0.02 -0.04 22 6 0.05 0.07 -0.03 0.04 0.09 -0.01 -0.00 -0.00 0.00 23 6 0.01 -0.03 -0.06 -0.01 0.05 0.07 -0.00 0.02 0.02 24 6 -0.01 -0.05 -0.01 -0.00 0.03 0.03 -0.00 0.01 0.01 25 6 -0.03 0.04 0.09 0.03 -0.02 -0.09 0.01 -0.01 -0.03 26 6 0.00 -0.03 -0.03 -0.01 0.01 0.02 0.00 -0.00 -0.00 27 6 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.01 28 6 -0.04 0.04 0.12 0.02 -0.01 -0.05 0.00 0.00 -0.00 29 6 -0.01 -0.02 0.00 0.00 0.02 0.01 0.00 0.01 0.01 30 6 0.01 0.02 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 31 6 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.07 -0.12 0.15 0.23 0.39 -0.44 33 1 -0.00 -0.00 -0.00 0.02 0.02 -0.18 -0.05 -0.02 0.54 34 1 0.21 -0.04 0.09 0.42 -0.08 0.18 0.14 -0.03 0.06 35 1 -0.29 -0.35 0.03 -0.36 -0.39 0.01 -0.12 -0.14 0.01 36 1 -0.10 -0.14 0.36 -0.09 -0.03 0.09 -0.00 -0.01 -0.03 37 1 -0.07 0.28 0.37 0.06 -0.27 -0.36 0.02 -0.05 -0.08 38 1 0.16 0.00 -0.36 -0.09 -0.02 0.21 -0.01 -0.01 0.03 39 1 0.01 -0.02 -0.03 -0.01 0.02 0.04 -0.01 0.01 0.02 40 1 0.09 0.00 -0.20 -0.06 0.01 0.14 -0.02 0.01 0.05 41 1 0.02 -0.21 -0.21 -0.00 0.11 0.10 0.00 0.03 0.02 42 1 -0.05 -0.00 0.05 0.01 -0.01 0.05 0.09 0.01 -0.20 43 1 0.01 0.00 -0.02 0.06 0.01 -0.10 -0.18 0.01 0.31 85 86 87 A A A Frequencies -- 1287.7843 1325.2220 1328.9959 Red. masses -- 2.1347 4.2195 3.8125 Frc consts -- 2.0858 4.3661 3.9674 IR Inten -- 21.8074 17.8868 77.4673 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 9 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 0.00 0.01 3 9 0.04 0.01 -0.02 -0.00 -0.00 0.00 0.02 0.01 -0.01 4 8 -0.01 -0.03 -0.01 0.02 0.05 -0.02 -0.04 -0.12 0.03 5 1 -0.04 -0.08 0.00 -0.19 -0.43 0.08 0.27 0.58 -0.12 6 7 -0.00 -0.01 -0.00 -0.02 -0.03 0.03 0.03 0.05 -0.06 7 7 0.00 0.00 -0.00 0.02 0.03 -0.01 -0.03 -0.06 0.01 8 7 -0.00 0.00 -0.00 -0.03 -0.06 -0.06 0.06 0.13 0.12 9 7 -0.01 -0.04 -0.01 -0.04 -0.06 0.04 -0.02 -0.02 0.03 10 7 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.01 0.03 0.03 -0.03 -0.07 -0.06 12 6 -0.00 -0.01 -0.00 0.01 0.02 -0.03 -0.03 -0.05 0.05 13 6 -0.00 -0.01 -0.01 -0.00 0.03 0.04 -0.02 -0.07 -0.08 14 6 0.06 0.05 -0.01 0.03 -0.08 -0.04 0.04 0.23 0.06 15 6 -0.04 0.06 -0.05 -0.05 -0.01 -0.02 0.12 0.08 0.02 16 6 0.04 -0.00 0.02 0.01 -0.00 0.00 -0.05 -0.02 -0.00 17 6 0.08 0.03 0.02 0.02 0.02 0.01 -0.05 -0.02 -0.01 18 6 0.03 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.02 0.00 19 6 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 20 6 -0.11 -0.05 0.03 0.01 0.03 -0.01 -0.06 -0.08 0.03 21 6 -0.05 -0.05 0.01 -0.01 0.03 0.07 -0.02 -0.08 -0.07 22 6 0.10 0.15 -0.04 -0.01 0.03 0.04 -0.01 0.01 0.01 23 6 -0.01 0.04 0.05 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 24 6 -0.01 0.00 0.04 0.10 0.11 -0.13 0.03 0.04 -0.04 25 6 0.02 -0.01 -0.06 0.09 0.29 0.02 0.05 0.12 -0.01 26 6 -0.00 -0.00 0.00 -0.07 -0.05 0.12 -0.03 -0.02 0.05 27 6 -0.01 -0.01 0.01 0.00 -0.11 -0.09 -0.00 -0.06 -0.04 28 6 0.01 0.01 -0.01 0.07 0.13 -0.06 0.03 0.07 -0.03 29 6 -0.00 0.02 0.02 -0.07 -0.08 0.09 -0.03 -0.03 0.05 30 6 -0.00 -0.02 -0.02 -0.03 -0.09 -0.01 -0.01 -0.05 -0.01 31 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.00 32 1 0.02 0.03 -0.03 0.00 0.02 0.06 0.02 0.01 -0.17 33 1 -0.01 -0.02 0.04 0.00 0.01 0.04 -0.02 -0.04 -0.00 34 1 -0.25 0.04 -0.11 0.04 -0.01 0.01 -0.08 -0.02 -0.02 35 1 0.14 0.11 0.01 0.03 0.03 -0.01 -0.10 -0.12 0.02 36 1 -0.17 -0.31 0.73 0.04 0.03 0.00 0.08 0.00 -0.39 37 1 0.03 -0.14 -0.20 -0.03 -0.08 0.00 -0.01 -0.03 0.00 38 1 -0.04 -0.01 0.08 -0.15 -0.07 0.29 -0.06 -0.03 0.12 39 1 -0.01 0.02 0.04 -0.00 0.06 0.06 -0.01 0.04 0.04 40 1 -0.03 0.01 0.08 0.12 -0.05 -0.32 0.04 -0.02 -0.10 41 1 -0.00 0.05 0.04 -0.03 -0.38 -0.24 -0.01 -0.13 -0.08 42 1 -0.14 0.01 0.09 0.05 0.01 0.05 -0.22 -0.02 -0.04 43 1 -0.08 -0.03 0.07 -0.08 -0.03 0.06 0.07 0.06 -0.04 88 89 90 A A A Frequencies -- 1345.9516 1346.4450 1356.0219 Red. masses -- 2.6713 1.9483 3.3676 Frc consts -- 2.8513 2.0810 3.6484 IR Inten -- 108.6196 61.7765 234.6475 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.02 0.00 0.00 0.01 0.00 0.00 0.04 0.03 0.01 3 9 0.02 0.01 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.01 4 8 -0.00 -0.03 0.00 -0.00 -0.01 0.00 0.03 0.06 0.01 5 1 0.04 0.07 -0.01 0.03 0.07 -0.01 -0.04 -0.04 0.01 6 7 -0.04 -0.08 0.05 -0.02 -0.04 0.03 0.04 0.08 -0.00 7 7 0.01 0.00 -0.07 0.00 0.00 -0.04 0.01 0.03 0.08 8 7 -0.01 -0.08 -0.12 -0.01 -0.05 -0.07 -0.02 -0.03 0.03 9 7 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 0.03 10 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.06 0.13 0.08 0.03 0.07 0.04 -0.04 -0.09 -0.06 12 6 0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 13 6 -0.01 0.02 0.07 -0.00 0.01 0.04 0.02 0.03 0.01 14 6 -0.02 0.07 0.01 -0.02 0.02 0.01 -0.12 -0.17 -0.02 15 6 0.09 0.11 -0.01 0.04 0.04 -0.00 0.10 0.18 -0.03 16 6 -0.03 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 17 6 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.08 -0.16 -0.02 18 6 0.00 0.03 0.00 -0.00 0.01 0.00 -0.06 0.07 0.00 19 6 0.02 0.01 -0.01 0.01 0.01 -0.00 0.06 0.05 -0.02 20 6 -0.06 -0.09 0.04 -0.02 -0.04 0.02 -0.02 -0.15 0.08 21 6 -0.01 -0.03 -0.01 0.01 -0.01 -0.02 0.04 0.02 -0.04 22 6 0.00 0.01 0.00 -0.00 -0.02 0.00 0.01 -0.03 -0.00 23 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.00 24 6 0.02 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.01 0.00 25 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 26 6 0.03 0.01 -0.05 -0.03 -0.02 0.07 -0.00 -0.00 0.00 27 6 0.01 0.03 0.01 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 28 6 -0.05 -0.12 0.03 0.07 0.16 -0.03 0.00 0.01 -0.00 29 6 0.02 0.01 -0.03 -0.02 -0.02 0.03 -0.00 -0.00 0.01 30 6 0.00 0.06 0.04 -0.00 -0.08 -0.06 -0.00 -0.01 -0.00 31 6 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 32 1 -0.09 -0.12 0.40 -0.05 -0.07 0.22 0.05 0.05 -0.25 33 1 0.01 0.01 0.01 0.01 0.01 -0.01 0.03 0.03 -0.16 34 1 -0.14 -0.00 -0.04 -0.07 0.00 -0.02 -0.45 0.05 -0.16 35 1 -0.08 -0.10 0.03 -0.04 -0.04 0.02 -0.14 -0.06 0.11 36 1 -0.03 0.08 -0.21 -0.03 0.04 -0.07 -0.35 0.12 0.36 37 1 0.00 -0.06 -0.06 -0.01 0.08 0.08 -0.01 0.01 0.00 38 1 -0.14 -0.02 0.29 0.20 0.03 -0.43 -0.02 -0.01 0.04 39 1 0.01 0.21 0.15 -0.01 -0.31 -0.23 -0.00 0.02 0.03 40 1 0.13 0.04 -0.26 -0.20 -0.06 0.40 0.01 0.00 -0.02 41 1 0.00 -0.22 -0.19 -0.00 0.33 0.28 -0.00 -0.02 -0.02 42 1 -0.13 0.02 0.25 -0.05 0.01 0.12 0.29 0.01 -0.27 43 1 0.20 -0.04 -0.32 0.11 -0.02 -0.18 0.01 -0.04 -0.07 91 92 93 A A A Frequencies -- 1370.2125 1374.6759 1385.9134 Red. masses -- 2.3940 2.4124 3.6571 Frc consts -- 2.6482 2.6860 4.1387 IR Inten -- 69.0182 66.2480 55.1508 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 2 9 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 3 9 -0.03 -0.00 0.01 -0.00 -0.00 0.00 0.03 0.00 -0.01 4 8 -0.01 0.00 0.03 -0.02 -0.03 0.02 0.02 0.04 -0.01 5 1 0.20 0.44 -0.06 0.18 0.45 -0.08 -0.10 -0.24 0.04 6 7 -0.04 -0.09 -0.02 0.04 0.09 0.05 -0.03 -0.06 -0.05 7 7 -0.01 -0.05 -0.08 0.02 0.05 0.09 -0.01 -0.04 -0.04 8 7 0.01 0.07 0.00 -0.03 -0.12 -0.07 0.02 0.06 0.06 9 7 0.00 0.04 0.03 0.01 0.05 0.01 0.06 0.06 -0.09 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.05 0.10 0.04 -0.03 -0.06 -0.04 0.02 0.04 0.00 12 6 -0.00 0.01 0.04 0.00 -0.01 -0.04 0.01 0.04 0.05 13 6 0.05 -0.01 -0.04 -0.02 0.03 0.07 -0.01 -0.00 -0.00 14 6 -0.04 -0.04 0.01 -0.02 0.04 -0.02 -0.06 -0.09 0.00 15 6 -0.06 -0.07 0.01 -0.04 -0.08 0.02 0.12 0.08 0.01 16 6 0.06 0.04 0.01 0.01 0.01 -0.00 -0.08 -0.07 -0.02 17 6 -0.02 -0.11 -0.00 0.02 0.03 0.01 0.02 0.16 0.00 18 6 -0.06 0.02 0.00 0.01 -0.02 0.00 0.07 -0.04 -0.01 19 6 0.02 0.03 -0.01 -0.02 -0.01 0.00 -0.04 -0.04 0.01 20 6 0.10 0.02 -0.01 0.01 0.04 -0.02 -0.11 -0.01 0.02 21 6 0.05 0.03 -0.09 0.04 0.01 -0.08 -0.00 0.01 0.03 22 6 -0.01 -0.04 -0.01 -0.01 -0.04 -0.01 -0.01 -0.03 0.01 23 6 0.01 0.01 -0.02 0.02 0.02 -0.02 0.03 0.05 -0.03 24 6 -0.03 -0.03 0.05 -0.06 -0.06 0.08 -0.12 -0.14 0.15 25 6 0.03 0.04 -0.04 0.04 0.04 -0.06 0.04 0.03 -0.07 26 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 27 6 -0.00 -0.04 -0.02 -0.01 -0.05 -0.03 -0.00 -0.07 -0.05 28 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 29 6 -0.02 0.01 0.04 -0.02 0.01 0.06 -0.03 0.02 0.09 30 6 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.01 -0.04 -0.05 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.07 -0.09 0.29 0.01 0.00 -0.12 -0.02 -0.03 0.08 33 1 -0.02 -0.01 0.16 0.03 0.02 -0.27 0.01 0.03 0.10 34 1 -0.18 0.08 -0.08 0.12 0.00 0.05 0.30 -0.14 0.15 35 1 -0.02 0.09 0.02 0.05 0.04 -0.03 0.06 -0.08 -0.01 36 1 -0.09 -0.10 0.38 -0.03 -0.09 0.24 -0.10 0.14 -0.09 37 1 -0.00 0.06 0.04 0.00 0.09 0.07 0.01 0.17 0.12 38 1 -0.06 -0.01 0.14 -0.07 -0.01 0.16 -0.07 -0.00 0.16 39 1 -0.01 0.15 0.14 -0.01 0.20 0.18 -0.01 0.30 0.26 40 1 0.06 0.02 -0.11 0.08 0.04 -0.14 0.11 0.06 -0.21 41 1 0.00 -0.05 -0.05 0.00 -0.05 -0.05 0.01 -0.01 -0.03 42 1 0.00 0.01 -0.04 -0.05 0.01 0.19 0.25 -0.00 -0.37 43 1 -0.23 0.02 0.40 0.28 -0.03 -0.44 -0.01 0.02 0.03 94 95 96 A A A Frequencies -- 1392.1552 1401.5858 1438.8403 Red. masses -- 2.5374 1.9489 3.2057 Frc consts -- 2.8974 2.2557 3.9102 IR Inten -- 52.9386 26.9138 17.4340 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.01 0.02 0.04 0.00 0.01 0.01 0.00 0.00 -0.01 5 1 0.23 0.56 -0.09 0.05 0.12 -0.01 -0.04 -0.08 0.02 6 7 -0.01 -0.01 -0.01 0.03 0.08 0.10 0.02 0.07 0.12 7 7 -0.00 -0.02 0.00 0.02 0.03 -0.01 0.02 0.01 -0.18 8 7 -0.01 -0.00 -0.02 -0.02 -0.00 -0.07 0.06 0.10 0.00 9 7 -0.05 -0.02 0.09 0.02 0.00 -0.04 -0.01 0.01 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.02 0.03 -0.01 -0.02 -0.04 0.04 -0.05 -0.06 0.20 12 6 0.00 0.01 0.02 -0.04 -0.09 -0.09 -0.04 -0.13 -0.19 13 6 0.04 0.02 -0.00 0.11 0.02 -0.08 -0.09 -0.03 0.06 14 6 -0.08 -0.09 -0.02 -0.03 -0.04 0.01 -0.02 0.01 0.02 15 6 0.09 -0.00 0.04 0.05 0.04 -0.00 0.01 -0.02 0.01 16 6 -0.06 -0.06 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 17 6 0.03 0.15 0.00 -0.01 0.02 -0.00 0.01 0.02 0.00 18 6 0.05 -0.05 -0.01 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 19 6 -0.04 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.00 20 6 -0.07 0.02 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.00 21 6 0.04 0.01 -0.09 -0.02 -0.00 0.04 0.03 0.00 -0.06 22 6 0.01 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.02 -0.02 23 6 -0.02 -0.04 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 24 6 0.08 0.09 -0.09 -0.02 -0.03 0.02 0.01 0.02 -0.00 25 6 -0.02 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.00 26 6 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 27 6 0.00 0.04 0.03 0.00 -0.01 -0.01 -0.00 0.00 0.01 28 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 29 6 0.02 -0.02 -0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 30 6 -0.01 0.02 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.04 -0.07 0.10 0.03 0.05 -0.05 0.12 0.21 -0.09 33 1 0.02 0.02 -0.06 -0.07 -0.12 0.01 -0.15 -0.24 0.40 34 1 0.34 -0.12 0.16 0.02 -0.03 0.02 0.05 -0.01 0.02 35 1 0.09 -0.02 -0.02 -0.01 -0.03 0.01 0.04 0.03 0.01 36 1 -0.22 -0.01 0.35 0.04 0.06 -0.18 -0.09 -0.02 0.17 37 1 -0.01 -0.09 -0.06 0.00 0.03 0.02 -0.01 -0.00 0.01 38 1 0.03 -0.01 -0.07 -0.00 0.00 0.01 -0.01 -0.01 0.02 39 1 0.00 -0.17 -0.14 0.00 0.04 0.03 -0.00 -0.01 -0.00 40 1 -0.06 -0.04 0.11 0.02 0.01 -0.03 -0.01 -0.00 0.02 41 1 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 42 1 0.08 0.03 -0.11 -0.38 0.06 0.44 0.43 -0.11 -0.27 43 1 -0.12 -0.05 0.12 -0.45 -0.11 0.52 0.34 0.23 -0.12 97 98 99 A A A Frequencies -- 1473.1483 1480.2988 1492.5443 Red. masses -- 3.1976 4.1855 1.1645 Frc consts -- 4.0885 5.4038 1.5285 IR Inten -- 22.0233 290.2980 24.7170 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.04 -0.00 0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.02 0.05 -0.01 0.05 0.12 -0.01 0.01 0.05 -0.01 6 7 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 7 7 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 0.02 8 7 0.00 0.00 0.00 0.01 0.02 -0.00 -0.02 -0.03 0.01 9 7 -0.02 -0.02 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.02 12 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.00 13 6 -0.01 -0.00 0.00 0.00 0.01 0.04 -0.04 -0.01 -0.07 14 6 0.01 -0.00 -0.01 0.02 -0.04 -0.01 -0.01 -0.01 -0.01 15 6 -0.00 -0.00 0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.01 0.08 -0.02 -0.01 0.01 -0.00 17 6 -0.00 -0.00 0.00 -0.04 -0.18 0.02 -0.00 -0.02 0.00 18 6 0.01 0.00 0.00 0.27 0.23 0.04 0.04 0.03 0.00 19 6 -0.00 -0.00 0.00 -0.05 -0.18 0.03 -0.01 -0.02 0.00 20 6 -0.00 0.00 -0.00 -0.20 0.16 -0.06 -0.03 0.01 0.00 21 6 -0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 0.01 22 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 -0.01 0.03 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 0.06 0.03 -0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.07 -0.11 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.05 0.09 0.18 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.07 -0.02 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 -0.06 -0.13 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.03 0.08 0.15 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.06 -0.03 -0.16 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 0.00 33 1 -0.00 -0.00 0.01 -0.01 -0.02 0.02 0.02 0.02 -0.01 34 1 -0.00 0.00 -0.00 -0.04 0.09 -0.05 -0.00 0.01 -0.00 35 1 -0.01 -0.01 -0.01 -0.38 -0.54 -0.27 -0.03 -0.06 -0.03 36 1 -0.01 -0.01 0.02 0.00 0.00 0.02 -0.00 0.00 -0.01 37 1 0.02 -0.09 -0.11 0.00 0.00 -0.00 0.00 -0.00 -0.00 38 1 0.25 0.17 -0.43 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 39 1 0.07 0.34 0.10 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 40 1 0.23 0.16 -0.38 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 41 1 0.06 0.35 0.14 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 42 1 0.02 -0.00 -0.02 -0.08 0.11 -0.28 0.42 -0.30 0.50 43 1 0.01 0.01 -0.01 -0.15 -0.20 -0.09 0.29 0.52 0.33 100 101 102 A A A Frequencies -- 1524.9091 1534.6634 1555.1759 Red. masses -- 3.8467 3.9860 3.0355 Frc consts -- 5.2702 5.5311 4.3255 IR Inten -- 22.0287 38.1600 23.8108 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.02 0.01 -0.04 -0.02 -0.01 0.04 -0.02 -0.00 0.04 5 1 -0.17 -0.44 0.07 0.23 0.52 -0.07 0.19 0.45 -0.07 6 7 -0.01 -0.04 -0.06 -0.01 -0.03 -0.05 -0.00 -0.00 -0.01 7 7 0.03 0.05 -0.08 0.03 0.04 -0.12 0.01 0.00 -0.03 8 7 -0.07 -0.12 0.19 -0.07 -0.12 0.21 -0.02 -0.02 0.05 9 7 -0.04 0.04 0.12 0.03 -0.04 -0.11 0.01 -0.03 -0.05 10 7 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 11 6 -0.03 -0.04 0.07 -0.03 -0.04 0.11 -0.01 -0.01 0.03 12 6 0.06 0.11 -0.06 0.06 0.11 -0.09 0.01 0.02 -0.03 13 6 0.09 0.03 -0.11 0.01 0.05 -0.04 -0.03 0.01 0.01 14 6 -0.12 0.07 0.14 0.05 -0.06 -0.11 0.09 -0.07 -0.13 15 6 0.04 -0.05 0.03 -0.02 0.03 -0.02 -0.03 0.04 -0.02 16 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 18 6 0.03 0.01 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 19 6 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 20 6 -0.01 0.03 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 21 6 0.03 -0.01 -0.09 -0.01 0.02 0.04 -0.05 0.00 0.12 22 6 0.05 -0.05 -0.14 -0.06 0.04 0.16 0.01 0.03 0.01 23 6 -0.01 -0.06 -0.03 0.01 0.09 0.05 -0.02 -0.13 -0.07 24 6 0.01 0.08 0.05 -0.01 -0.11 -0.08 0.01 0.14 0.08 25 6 -0.00 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.03 0.07 26 6 0.02 0.02 -0.02 -0.03 -0.02 0.04 0.04 0.04 -0.07 27 6 -0.01 -0.03 -0.01 0.01 0.05 0.02 -0.01 -0.07 -0.04 28 6 -0.01 0.01 0.04 0.02 -0.01 -0.06 -0.05 0.01 0.12 29 6 0.01 0.03 -0.01 -0.02 -0.04 0.02 0.06 0.07 -0.08 30 6 0.00 -0.04 -0.04 0.00 0.07 0.05 -0.01 -0.12 -0.07 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.10 0.17 -0.16 0.11 0.19 -0.14 0.02 0.04 -0.02 33 1 0.03 0.11 0.15 0.03 0.09 0.21 0.00 0.01 0.05 34 1 0.04 -0.01 0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.01 35 1 -0.02 -0.04 -0.03 0.01 0.03 0.02 0.01 0.02 0.02 36 1 -0.07 -0.01 0.06 0.03 0.01 0.01 0.09 0.02 -0.13 37 1 -0.04 0.03 0.11 0.06 -0.04 -0.16 -0.07 0.02 0.17 38 1 -0.04 0.01 0.10 0.07 -0.01 -0.16 -0.11 0.01 0.27 39 1 -0.01 0.10 0.09 0.01 -0.15 -0.15 -0.02 0.25 0.24 40 1 -0.03 0.02 0.09 0.06 -0.03 -0.17 -0.13 0.04 0.33 41 1 -0.00 0.12 0.10 0.00 -0.18 -0.16 -0.02 0.29 0.28 42 1 -0.35 0.06 0.39 -0.06 0.03 0.11 0.09 -0.01 -0.07 43 1 -0.03 -0.13 -0.19 -0.01 -0.12 -0.27 -0.01 -0.02 -0.06 103 104 105 A A A Frequencies -- 1595.0269 1596.8554 1608.5296 Red. masses -- 5.2756 4.4993 5.6626 Frc consts -- 7.9078 6.7598 8.6322 IR Inten -- 140.2237 87.4312 1.5261 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.02 0.00 -0.03 -0.00 0.00 0.01 0.00 0.00 -0.01 5 1 -0.14 -0.36 0.06 0.04 0.09 -0.01 -0.03 -0.08 0.01 6 7 0.00 0.00 -0.03 0.02 0.01 -0.19 -0.00 0.00 0.00 7 7 0.00 0.01 -0.01 0.05 0.07 -0.14 -0.00 -0.00 0.00 8 7 0.01 0.01 -0.05 0.01 -0.01 -0.16 0.00 0.00 -0.00 9 7 0.05 -0.10 -0.19 -0.01 0.01 0.02 0.04 -0.07 -0.14 10 7 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.02 11 6 -0.01 -0.02 0.03 -0.09 -0.14 0.27 0.00 0.00 -0.00 12 6 -0.01 -0.01 0.06 -0.03 -0.00 0.33 -0.00 -0.00 0.00 13 6 0.03 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.00 -0.00 14 6 -0.10 0.08 0.12 0.01 -0.01 -0.01 -0.03 0.02 0.03 15 6 0.02 -0.05 0.02 -0.00 0.01 -0.00 0.01 -0.01 0.00 16 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 19 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 21 6 0.11 0.02 -0.21 -0.01 -0.00 0.03 0.03 0.01 -0.06 22 6 -0.13 0.06 0.36 0.02 -0.01 -0.05 -0.05 0.05 0.16 23 6 0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.02 -0.23 -0.14 24 6 0.03 -0.04 -0.10 -0.00 0.01 0.01 -0.00 0.29 0.25 25 6 -0.02 0.08 0.12 0.00 -0.01 -0.02 0.07 -0.04 -0.20 26 6 0.02 0.02 -0.03 -0.00 -0.00 0.00 -0.07 -0.07 0.11 27 6 0.00 -0.06 -0.05 -0.00 0.01 0.01 0.03 0.16 0.07 28 6 -0.05 0.00 0.11 0.01 -0.00 -0.02 -0.01 -0.14 -0.09 29 6 0.06 0.04 -0.11 -0.01 -0.01 0.02 -0.03 0.02 0.08 30 6 -0.02 -0.08 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 32 1 0.03 0.05 -0.05 0.23 0.40 -0.34 -0.00 -0.01 0.00 33 1 0.02 0.02 -0.11 0.11 0.14 -0.53 -0.00 -0.00 -0.00 34 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 36 1 -0.17 -0.04 0.33 0.02 0.00 -0.05 -0.05 -0.01 0.11 37 1 0.03 -0.06 -0.13 -0.00 0.01 0.02 -0.12 0.05 0.32 38 1 -0.08 0.01 0.20 0.01 -0.00 -0.03 0.18 -0.02 -0.42 39 1 -0.00 0.19 0.16 0.00 -0.03 -0.02 0.04 -0.24 -0.28 40 1 -0.12 0.01 0.28 0.02 -0.00 -0.04 0.12 0.06 -0.22 41 1 -0.03 0.17 0.20 0.00 -0.02 -0.03 0.02 -0.11 -0.12 42 1 -0.07 0.01 0.08 0.05 -0.02 0.10 -0.02 0.00 0.01 43 1 0.04 0.02 0.03 -0.01 0.06 0.13 0.01 0.00 -0.00 106 107 108 A A A Frequencies -- 1652.9157 1665.2304 1702.9492 Red. masses -- 7.4529 8.5568 6.0725 Frc consts -- 11.9971 13.9801 10.3757 IR Inten -- 0.8504 193.1300 114.9278 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.07 -0.02 -0.02 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.01 0.03 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.01 0.05 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.01 10 7 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 15 6 -0.00 0.01 -0.00 0.05 0.02 -0.01 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.40 0.24 -0.18 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.44 -0.26 0.16 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.05 0.05 0.02 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.26 0.08 -0.04 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.16 -0.15 0.05 0.00 -0.00 0.00 21 6 -0.02 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.01 22 6 0.03 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.01 -0.02 23 6 0.02 0.09 0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 6 -0.04 -0.16 -0.05 -0.00 -0.00 0.00 -0.01 0.02 0.05 25 6 0.16 0.36 -0.08 -0.00 0.00 0.00 0.06 -0.08 -0.20 26 6 -0.12 -0.16 0.13 0.00 -0.00 -0.00 -0.11 0.04 0.29 27 6 0.06 0.24 0.05 -0.00 0.00 0.00 0.04 -0.18 -0.24 28 6 -0.15 -0.30 0.09 0.00 -0.00 -0.00 -0.05 0.06 0.17 29 6 0.12 0.15 -0.16 -0.00 0.00 0.00 0.11 -0.04 -0.28 30 6 -0.07 -0.24 -0.03 0.00 -0.00 -0.00 -0.04 0.18 0.24 31 6 0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.36 0.21 0.21 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.19 0.23 -0.04 0.00 0.00 -0.00 36 1 0.03 0.01 -0.06 -0.01 0.03 -0.05 0.01 0.00 -0.02 37 1 0.04 0.05 -0.05 0.00 0.00 0.00 -0.01 0.01 0.03 38 1 0.06 -0.14 -0.26 -0.00 -0.00 0.00 0.18 0.12 -0.32 39 1 0.08 -0.14 -0.29 -0.00 -0.00 -0.00 0.04 0.32 0.16 40 1 -0.09 0.12 0.29 0.00 0.00 -0.00 -0.17 -0.11 0.30 41 1 -0.09 0.10 0.28 0.00 0.00 0.00 -0.05 -0.32 -0.15 42 1 0.00 -0.00 -0.00 -0.04 0.02 -0.01 0.00 0.00 -0.00 43 1 -0.01 -0.00 0.00 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 109 110 111 A A A Frequencies -- 1793.3076 2401.8965 3118.3899 Red. masses -- 10.4056 12.6867 1.0699 Frc consts -- 19.7163 43.1227 6.1301 IR Inten -- 103.2783 165.9708 14.6506 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 0.15 -0.22 -0.52 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.03 0.04 14 6 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.05 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.21 0.11 -0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.22 -0.13 0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.35 -0.11 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.62 -0.12 0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.34 0.24 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.03 -0.04 -0.10 -0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.20 0.31 0.71 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 0.23 0.08 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.10 0.24 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.01 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.03 -0.02 0.02 0.00 -0.00 0.00 -0.08 -0.28 -0.06 43 1 0.00 0.02 0.02 0.00 0.00 0.00 -0.58 0.64 -0.40 112 113 114 A A A Frequencies -- 3187.8378 3216.9712 3228.5565 Red. masses -- 1.0909 1.0895 1.0984 Frc consts -- 6.5316 6.6431 6.7459 IR Inten -- 26.7109 2.2959 0.2880 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.09 -0.01 14 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.07 0.05 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.05 -0.06 -0.03 -0.00 -0.01 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 34 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.78 -0.58 -0.24 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 0.55 0.74 0.36 0.05 0.07 0.03 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.03 -0.08 -0.02 0.29 0.88 0.22 43 1 -0.00 0.00 -0.00 0.02 -0.02 0.01 -0.17 0.18 -0.12 115 116 117 A A A Frequencies -- 3232.6530 3238.3794 3247.0779 Red. masses -- 1.0890 1.0914 1.0964 Frc consts -- 6.7050 6.7433 6.8112 IR Inten -- 6.5455 2.7021 5.3497 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.02 -0.06 -0.01 0.00 0.00 0.00 -0.01 -0.05 -0.01 27 6 0.03 0.03 -0.03 -0.00 -0.00 0.00 -0.03 -0.04 0.05 28 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 -0.01 -0.00 -0.02 -0.08 -0.02 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.01 0.02 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.02 -0.03 0.02 0.00 0.00 -0.00 -0.02 -0.03 0.02 38 1 0.19 0.74 0.16 -0.01 -0.04 -0.01 0.14 0.58 0.13 39 1 -0.30 -0.34 0.40 0.04 0.04 -0.05 0.38 0.44 -0.52 40 1 0.02 0.07 0.02 0.22 0.89 0.21 -0.00 -0.01 -0.00 41 1 -0.01 -0.02 0.02 -0.15 -0.18 0.21 0.03 0.04 -0.05 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3259.1379 3274.3208 3295.6642 Red. masses -- 1.0944 1.0920 1.0983 Frc consts -- 6.8489 6.8976 7.0287 IR Inten -- 0.5123 11.8704 2.3849 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.06 -0.06 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.01 -0.09 0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.04 0.05 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.26 0.65 0.69 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.15 0.03 34 1 -0.00 -0.00 -0.00 0.18 0.97 -0.11 -0.00 -0.00 0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.02 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.30 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.46 -0.53 0.63 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3300.3665 3306.5824 3541.1020 Red. masses -- 1.0956 1.1018 1.0670 Frc consts -- 7.0311 7.0973 7.8827 IR Inten -- 5.3207 3.0018 905.2265 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.06 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.22 0.30 0.93 6 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.04 -0.08 -0.02 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.04 -0.07 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 -0.04 -0.11 -0.12 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.40 0.88 0.20 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.48 0.75 -0.45 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.01 0.06 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5648.91359******************** X -0.33642 -0.61618 0.71214 Y 0.04664 0.74439 0.66612 Z 0.94056 -0.25731 0.22169 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01533 0.00306 0.00296 Rotational constants (GHZ): 0.31948 0.06372 0.06159 Zero-point vibrational energy 812473.3 (Joules/Mol) 194.18578 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.79 25.20 41.70 54.06 71.63 (Kelvin) 78.39 82.41 121.87 130.67 137.96 185.66 211.96 231.19 251.72 271.46 299.08 332.07 369.68 379.10 418.13 436.13 452.08 463.66 506.49 555.44 577.84 599.29 609.90 664.00 670.54 692.29 747.83 776.56 785.00 809.06 825.94 831.66 843.76 891.53 900.06 937.44 946.92 959.17 961.75 1001.52 1005.18 1018.30 1037.22 1077.48 1088.07 1135.21 1151.84 1164.75 1175.12 1248.78 1249.04 1267.95 1278.47 1281.45 1284.36 1323.70 1337.83 1359.27 1367.72 1424.99 1438.20 1449.40 1470.51 1475.20 1505.76 1509.21 1526.35 1589.57 1620.68 1661.49 1712.05 1720.52 1749.76 1752.00 1778.37 1791.30 1802.98 1818.29 1826.63 1852.83 1906.70 1912.13 1936.52 1937.23 1951.01 1971.43 1977.85 1994.02 2003.00 2016.57 2070.17 2119.53 2129.82 2147.44 2194.00 2208.04 2237.55 2294.89 2297.52 2314.32 2378.18 2395.90 2450.16 2580.17 3455.79 4486.67 4586.59 4628.50 4645.17 4651.07 4659.31 4671.82 4689.17 4711.02 4741.73 4748.49 4757.43 5094.86 Zero-point correction= 0.309455 (Hartree/Particle) Thermal correction to Energy= 0.333891 Thermal correction to Enthalpy= 0.334835 Thermal correction to Gibbs Free Energy= 0.251316 Sum of electronic and zero-point Energies= -1753.806499 Sum of electronic and thermal Energies= -1753.782063 Sum of electronic and thermal Enthalpies= -1753.781119 Sum of electronic and thermal Free Energies= -1753.864638 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 209.520 93.410 175.781 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.792 Vibrational 207.742 87.448 94.985 Vibration 1 0.593 1.987 7.705 Vibration 2 0.593 1.986 6.898 Vibration 3 0.593 1.984 5.898 Vibration 4 0.594 1.982 5.383 Vibration 5 0.595 1.978 4.826 Vibration 6 0.596 1.976 4.648 Vibration 7 0.596 1.975 4.549 Vibration 8 0.601 1.960 3.779 Vibration 9 0.602 1.956 3.642 Vibration 10 0.603 1.952 3.536 Vibration 11 0.612 1.924 2.960 Vibration 12 0.617 1.906 2.707 Vibration 13 0.622 1.891 2.542 Vibration 14 0.627 1.873 2.382 Vibration 15 0.633 1.855 2.241 Vibration 16 0.641 1.829 2.062 Vibration 17 0.653 1.794 1.873 Vibration 18 0.667 1.751 1.682 Vibration 19 0.670 1.740 1.639 Vibration 20 0.687 1.691 1.470 Vibration 21 0.695 1.668 1.400 Vibration 22 0.702 1.647 1.340 Vibration 23 0.707 1.631 1.299 Vibration 24 0.729 1.571 1.157 Vibration 25 0.755 1.500 1.015 Vibration 26 0.767 1.467 0.957 Vibration 27 0.780 1.434 0.904 Vibration 28 0.786 1.418 0.879 Vibration 29 0.819 1.335 0.762 Vibration 30 0.823 1.325 0.749 Vibration 31 0.837 1.292 0.707 Vibration 32 0.875 1.206 0.611 Vibration 33 0.895 1.162 0.566 Vibration 34 0.901 1.149 0.553 Vibration 35 0.918 1.113 0.519 Vibration 36 0.930 1.087 0.496 Vibration 37 0.935 1.079 0.489 Vibration 38 0.944 1.061 0.474 Vibration 39 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.252760-115 -115.597292 -266.172600 Total V=0 0.551926D+27 26.741881 61.575457 Vib (Bot) 0.303629-131 -131.517657 -302.830597 Vib (Bot) 1 0.177602D+02 1.249447 2.876957 Vib (Bot) 2 0.118300D+02 1.072984 2.470637 Vib (Bot) 3 0.714467D+01 0.853982 1.966366 Vib (Bot) 4 0.550807D+01 0.740999 1.706214 Vib (Bot) 5 0.415208D+01 0.618266 1.423611 Vib (Bot) 6 0.379258D+01 0.578935 1.333047 Vib (Bot) 7 0.360634D+01 0.557067 1.282695 Vib (Bot) 8 0.242955D+01 0.385525 0.887704 Vib (Bot) 9 0.226363D+01 0.354805 0.816969 Vib (Bot) 10 0.214205D+01 0.330830 0.761763 Vib (Bot) 11 0.158025D+01 0.198726 0.457582 Vib (Bot) 12 0.137747D+01 0.139081 0.320246 Vib (Bot) 13 0.125791D+01 0.099649 0.229449 Vib (Bot) 14 0.114998D+01 0.060690 0.139744 Vib (Bot) 15 0.106130D+01 0.025838 0.059495 Vib (Bot) 16 0.956282D+00 -0.019414 -0.044702 Vib (Bot) 17 0.853071D+00 -0.069015 -0.158912 Vib (Bot) 18 0.757067D+00 -0.120866 -0.278304 Vib (Bot) 19 0.735891D+00 -0.133186 -0.306673 Vib (Bot) 20 0.657807D+00 -0.181902 -0.418844 Vib (Bot) 21 0.626276D+00 -0.203234 -0.467964 Vib (Bot) 22 0.600315D+00 -0.221621 -0.510300 Vib (Bot) 23 0.582529D+00 -0.234683 -0.540377 Vib (Bot) 24 0.523411D+00 -0.281157 -0.647388 Vib (Bot) 25 0.466351D+00 -0.331287 -0.762817 Vib (Bot) 26 0.443268D+00 -0.353334 -0.813581 Vib (Bot) 27 0.422669D+00 -0.374000 -0.861166 Vib (Bot) 28 0.412982D+00 -0.384069 -0.884352 Vib (Bot) 29 0.368093D+00 -0.434043 -0.999420 Vib (Bot) 30 0.363125D+00 -0.439944 -1.013007 Vib (Bot) 31 0.347238D+00 -0.459373 -1.057744 Vib (Bot) 32 0.310617D+00 -0.507774 -1.169194 Vib (Bot) 33 0.293616D+00 -0.532220 -1.225482 Vib (Bot) 34 0.288846D+00 -0.539333 -1.241860 Vib (Bot) 35 0.275766D+00 -0.559459 -1.288203 Vib (Bot) 36 0.267024D+00 -0.573449 -1.320416 Vib (Bot) 37 0.264143D+00 -0.578161 -1.331264 Vib (Bot) 38 0.258160D+00 -0.588111 -1.354175 Vib (Bot) 39 0.236095D+00 -0.626913 -1.443521 Vib (V=0) 0.663003D+11 10.821516 24.917461 Vib (V=0) 1 0.182672D+02 1.261672 2.905107 Vib (V=0) 2 0.123405D+02 1.091334 2.512890 Vib (V=0) 3 0.766214D+01 0.884350 2.036291 Vib (V=0) 4 0.603072D+01 0.780369 1.796866 Vib (V=0) 5 0.468208D+01 0.670439 1.543743 Vib (V=0) 6 0.432540D+01 0.636026 1.464504 Vib (V=0) 7 0.414084D+01 0.617089 1.420899 Vib (V=0) 8 0.298046D+01 0.474284 1.092079 Vib (V=0) 9 0.281819D+01 0.449971 1.036096 Vib (V=0) 10 0.269963D+01 0.431304 0.993115 Vib (V=0) 11 0.215746D+01 0.333944 0.768933 Vib (V=0) 12 0.196541D+01 0.293452 0.675698 Vib (V=0) 13 0.185364D+01 0.268024 0.617149 Vib (V=0) 14 0.175397D+01 0.244023 0.561884 Vib (V=0) 15 0.167318D+01 0.223543 0.514728 Vib (V=0) 16 0.157911D+01 0.198412 0.456861 Vib (V=0) 17 0.148880D+01 0.172837 0.397972 Vib (V=0) 18 0.140728D+01 0.148379 0.341656 Vib (V=0) 19 0.138968D+01 0.142916 0.329076 Vib (V=0) 20 0.132626D+01 0.122629 0.282365 Vib (V=0) 21 0.130139D+01 0.114407 0.263431 Vib (V=0) 22 0.128127D+01 0.107640 0.247850 Vib (V=0) 23 0.126768D+01 0.103011 0.237192 Vib (V=0) 24 0.122385D+01 0.087728 0.202002 Vib (V=0) 25 0.118373D+01 0.073252 0.168668 Vib (V=0) 26 0.116820D+01 0.067516 0.155461 Vib (V=0) 27 0.115471D+01 0.062474 0.143852 Vib (V=0) 28 0.114850D+01 0.060132 0.138458 Vib (V=0) 29 0.112088D+01 0.049559 0.114114 Vib (V=0) 30 0.111795D+01 0.048422 0.111495 Vib (V=0) 31 0.110875D+01 0.044833 0.103232 Vib (V=0) 32 0.108863D+01 0.036880 0.084918 Vib (V=0) 33 0.107984D+01 0.033358 0.076810 Vib (V=0) 34 0.107744D+01 0.032391 0.074584 Vib (V=0) 35 0.107101D+01 0.029792 0.068598 Vib (V=0) 36 0.106683D+01 0.028097 0.064696 Vib (V=0) 37 0.106548D+01 0.027547 0.063429 Vib (V=0) 38 0.106271D+01 0.026416 0.060826 Vib (V=0) 39 0.105294D+01 0.022403 0.051585 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.245111D+08 7.389363 17.014638 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001057 0.000000173 -0.000000448 2 9 0.000000534 0.000001945 -0.000000435 3 9 0.000001355 -0.000000231 0.000000575 4 8 -0.000000550 -0.000000076 -0.000000198 5 1 -0.000000542 -0.000000067 -0.000000154 6 7 0.000000750 -0.000000443 0.000000416 7 7 -0.000000088 -0.000000348 0.000000054 8 7 0.000000351 -0.000000633 0.000000347 9 7 -0.000000215 -0.000000169 -0.000000084 10 7 -0.000000408 -0.000000254 -0.000000118 11 6 0.000000192 -0.000000206 0.000000150 12 6 0.000000799 -0.000000709 0.000000481 13 6 0.000000148 -0.000000833 0.000000372 14 6 -0.000000043 -0.000000281 0.000000146 15 6 0.000000455 0.000000200 0.000000099 16 6 0.000000336 0.000000891 -0.000000155 17 6 0.000000776 0.000001341 -0.000000128 18 6 0.000001300 0.000001252 0.000000066 19 6 0.000001552 0.000000828 0.000000311 20 6 0.000001187 0.000000109 0.000000392 21 6 0.000000095 -0.000000307 0.000000140 22 6 -0.000000313 -0.000000138 -0.000000130 23 6 -0.000001187 0.000000156 -0.000000525 24 6 -0.000000742 -0.000000029 -0.000000198 25 6 -0.000000660 -0.000000052 -0.000000208 26 6 -0.000001120 0.000000077 -0.000000451 27 6 -0.000001068 0.000000037 -0.000000403 28 6 -0.000000532 -0.000000163 -0.000000157 29 6 -0.000000058 -0.000000287 0.000000075 30 6 -0.000000133 -0.000000275 0.000000031 31 6 -0.000000491 -0.000000166 -0.000000040 32 1 -0.000000023 0.000000027 -0.000000017 33 1 0.000001211 -0.000000930 0.000000748 34 1 -0.000000176 0.000000975 -0.000000376 35 1 0.000001592 0.000001602 0.000000074 36 1 0.000000380 -0.000000620 0.000000331 37 1 -0.000001635 0.000000305 -0.000000690 38 1 -0.000001556 0.000000236 -0.000000648 39 1 -0.000001450 0.000000160 -0.000000577 40 1 0.000000364 -0.000000463 0.000000281 41 1 0.000000255 -0.000000377 0.000000204 42 1 0.000000597 -0.000001036 0.000000540 43 1 -0.000000183 -0.000001218 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000644 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000097 RMS 0.000000015 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00077 0.00225 0.00254 0.00324 0.00617 Eigenvalues --- 0.00831 0.01175 0.01432 0.01583 0.01675 Eigenvalues --- 0.01678 0.01818 0.01935 0.01948 0.02081 Eigenvalues --- 0.02156 0.02244 0.02380 0.02415 0.02451 Eigenvalues --- 0.02491 0.02502 0.02618 0.02762 0.02777 Eigenvalues --- 0.02854 0.02969 0.03206 0.03408 0.03474 Eigenvalues --- 0.03833 0.03851 0.03894 0.04043 0.04439 Eigenvalues --- 0.05281 0.05841 0.06255 0.06335 0.06692 Eigenvalues --- 0.07510 0.08066 0.08379 0.08708 0.09940 Eigenvalues --- 0.10410 0.10584 0.11309 0.11334 0.11485 Eigenvalues --- 0.11854 0.12040 0.12112 0.12189 0.12967 Eigenvalues --- 0.12975 0.15026 0.16043 0.16421 0.16954 Eigenvalues --- 0.17228 0.18118 0.18271 0.18858 0.19430 Eigenvalues --- 0.19464 0.19868 0.20146 0.20591 0.21015 Eigenvalues --- 0.21722 0.22063 0.23546 0.24716 0.25499 Eigenvalues --- 0.26624 0.27094 0.27309 0.27930 0.29077 Eigenvalues --- 0.30447 0.30792 0.31133 0.31860 0.33812 Eigenvalues --- 0.34690 0.35211 0.35693 0.36008 0.36449 Eigenvalues --- 0.36784 0.36910 0.36986 0.37299 0.37437 Eigenvalues --- 0.37622 0.37814 0.38042 0.38148 0.38282 Eigenvalues --- 0.38364 0.38762 0.41422 0.43413 0.44019 Eigenvalues --- 0.44168 0.44656 0.45170 0.46571 0.46760 Eigenvalues --- 0.48336 0.48574 0.48894 0.50285 0.52976 Eigenvalues --- 0.53494 0.53509 0.54848 0.56934 0.59484 Eigenvalues --- 0.62211 0.63698 1.30460 Angle between quadratic step and forces= 80.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00000 0.00000 -0.00000 -0.00000 3.29577 R2 3.24152 0.00000 0.00000 -0.00000 -0.00000 3.24152 R3 2.53961 0.00000 0.00000 0.00000 0.00000 2.53961 R4 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R5 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 R6 2.60730 -0.00000 0.00000 -0.00000 -0.00000 2.60730 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.49560 -0.00000 0.00000 -0.00000 -0.00000 2.49560 R9 2.56065 0.00000 0.00000 0.00000 0.00000 2.56065 R10 2.49294 -0.00000 0.00000 -0.00000 -0.00000 2.49294 R11 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R12 2.74675 0.00000 0.00000 0.00000 0.00000 2.74675 R13 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.18709 -0.00000 0.00000 -0.00000 -0.00000 2.18709 R16 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86515 -0.00000 0.00000 -0.00000 -0.00000 2.86515 R19 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R20 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R21 2.95478 -0.00000 0.00000 0.00000 0.00000 2.95478 R22 2.77618 -0.00000 0.00000 -0.00000 -0.00000 2.77618 R23 2.79820 -0.00000 0.00000 -0.00000 -0.00000 2.79820 R24 2.77943 -0.00000 0.00000 -0.00000 -0.00000 2.77943 R25 2.98309 -0.00000 0.00000 0.00000 0.00000 2.98309 R26 2.53954 -0.00000 0.00000 -0.00000 -0.00000 2.53954 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 R29 2.54443 0.00000 0.00000 0.00000 0.00000 2.54443 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51541 0.00000 0.00000 0.00000 0.00000 2.51541 R32 2.79151 -0.00000 0.00000 -0.00000 -0.00000 2.79151 R33 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R34 2.57974 0.00000 0.00000 0.00000 0.00000 2.57974 R35 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64423 -0.00000 0.00000 -0.00000 -0.00000 2.64423 R38 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R39 2.61412 0.00000 0.00000 0.00000 0.00000 2.61412 R40 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R41 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R42 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R43 2.64052 0.00000 0.00000 0.00000 0.00000 2.64052 R44 2.70974 0.00000 0.00000 0.00000 0.00000 2.70974 R45 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A1 1.55317 -0.00000 0.00000 -0.00000 -0.00000 1.55317 A2 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A3 1.79663 -0.00000 0.00000 -0.00000 -0.00000 1.79663 A4 1.79575 -0.00000 0.00000 -0.00000 -0.00000 1.79575 A5 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A6 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A7 2.28088 -0.00000 0.00000 0.00000 0.00000 2.28088 A8 1.95527 0.00000 0.00000 -0.00000 -0.00000 1.95527 A9 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A10 2.15889 -0.00000 0.00000 -0.00000 -0.00000 2.15889 A11 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A12 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A13 2.21152 0.00000 0.00000 0.00000 0.00000 2.21152 A14 2.14511 -0.00000 0.00000 -0.00000 -0.00000 2.14511 A15 1.93197 0.00000 0.00000 0.00000 0.00000 1.93197 A16 1.88858 -0.00000 0.00000 0.00000 0.00000 1.88858 A17 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A18 1.96006 -0.00000 0.00000 0.00000 0.00000 1.96006 A19 1.87474 0.00000 0.00000 -0.00000 -0.00000 1.87474 A20 1.90623 0.00000 0.00000 -0.00000 -0.00000 1.90623 A21 1.97056 0.00000 0.00000 -0.00000 -0.00000 1.97056 A22 2.00791 -0.00000 0.00000 -0.00000 -0.00000 2.00791 A23 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A24 2.12796 -0.00000 0.00000 0.00000 0.00000 2.12796 A25 2.10688 -0.00000 0.00000 0.00000 0.00000 2.10688 A26 2.03456 -0.00000 0.00000 -0.00000 -0.00000 2.03456 A27 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A28 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A29 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A31 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A32 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A33 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07285 -0.00000 0.00000 -0.00000 -0.00000 2.07285 A36 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A37 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 A38 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 A39 2.17506 -0.00000 0.00000 -0.00000 -0.00000 2.17506 A40 2.13981 -0.00000 0.00000 -0.00000 -0.00000 2.13981 A41 2.05604 0.00000 0.00000 -0.00000 -0.00000 2.05604 A42 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A43 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A44 2.18873 -0.00000 0.00000 -0.00000 -0.00000 2.18873 A45 2.02774 0.00000 0.00000 -0.00000 -0.00000 2.02774 A46 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A47 1.93179 -0.00000 0.00000 -0.00000 -0.00000 1.93179 A48 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A49 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A50 2.19534 -0.00000 0.00000 0.00000 0.00000 2.19534 A51 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A52 1.93417 0.00000 0.00000 0.00000 0.00000 1.93417 A53 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A54 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A55 1.99310 -0.00000 0.00000 -0.00000 -0.00000 1.99310 A56 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A57 2.21277 0.00000 0.00000 0.00000 0.00000 2.21277 A58 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A59 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A60 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A61 2.10893 0.00000 0.00000 -0.00000 -0.00000 2.10893 A62 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A64 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A65 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A66 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A67 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A68 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A69 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A70 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A71 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A74 2.07562 -0.00000 0.00000 -0.00000 -0.00000 2.07562 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A77 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.01004 -0.00000 0.00000 -0.00000 -0.00000 0.01004 D2 3.12702 -0.00000 0.00000 0.00000 0.00000 3.12702 D3 -0.00877 0.00000 0.00000 0.00000 0.00000 -0.00877 D4 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D5 -0.81120 -0.00000 0.00000 0.00000 0.00000 -0.81120 D6 1.74057 -0.00000 0.00000 0.00000 0.00000 1.74057 D7 2.96188 0.00000 0.00000 0.00000 0.00000 2.96188 D8 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00811 0.00000 0.00000 0.00000 0.00000 0.00811 D11 -3.12961 -0.00000 0.00000 -0.00000 -0.00000 -3.12961 D12 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D13 3.12700 -0.00000 0.00000 -0.00000 -0.00000 3.12700 D14 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D15 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D16 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D17 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D18 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D19 0.00771 0.00000 0.00000 0.00000 0.00000 0.00771 D20 -0.87467 -0.00000 0.00000 -0.00000 -0.00000 -0.87467 D21 -3.02940 -0.00000 0.00000 -0.00000 -0.00000 -3.02940 D22 1.18310 0.00000 0.00000 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-2.56471 D41 2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.07120 -0.00000 0.00000 -0.00000 -0.00000 -0.07120 D43 0.09875 0.00000 0.00000 0.00000 0.00000 0.09875 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.35803 0.00000 0.00000 0.00000 0.00000 -2.35803 D46 0.21265 0.00000 0.00000 0.00000 0.00000 0.21265 D47 -2.86459 -0.00000 0.00000 0.00000 0.00000 -2.86459 D48 0.29112 -0.00000 0.00000 0.00000 0.00000 0.29112 D49 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D50 2.88520 -0.00000 0.00000 0.00000 0.00000 2.88520 D51 2.30470 0.00000 0.00000 0.00000 0.00000 2.30470 D52 -0.82278 0.00000 0.00000 0.00000 0.00000 -0.82278 D53 0.05474 0.00000 0.00000 -0.00000 -0.00000 0.05474 D54 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D55 -2.49650 -0.00000 0.00000 -0.00000 -0.00000 -2.49650 D56 0.50365 -0.00000 0.00000 -0.00000 -0.00000 0.50365 D57 1.21946 -0.00000 0.00000 -0.00000 -0.00000 1.21946 D58 -2.06358 -0.00000 0.00000 -0.00000 -0.00000 -2.06358 D59 -0.20725 0.00000 0.00000 -0.00000 -0.00000 -0.20725 D60 -2.56195 -0.00000 0.00000 -0.00000 -0.00000 -2.56195 D61 2.31571 0.00000 0.00000 0.00000 0.00000 2.31571 D62 -0.03899 0.00000 0.00000 0.00000 0.00000 -0.03899 D63 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D64 -0.20229 0.00000 0.00000 -0.00000 -0.00000 -0.20229 D65 -0.02097 -0.00000 0.00000 -0.00000 -0.00000 -0.02097 D66 2.92505 0.00000 0.00000 0.00000 0.00000 2.92505 D67 -2.84122 -0.00000 0.00000 -0.00000 -0.00000 -2.84122 D68 0.48607 0.00000 0.00000 -0.00000 -0.00000 0.48607 D69 0.49192 -0.00000 0.00000 -0.00000 -0.00000 0.49192 D70 -2.46397 0.00000 0.00000 -0.00000 -0.00000 -2.46397 D71 -0.26413 0.00000 0.00000 0.00000 0.00000 -0.26413 D72 2.67858 -0.00000 0.00000 0.00000 0.00000 2.67858 D73 2.75119 0.00000 0.00000 0.00000 0.00000 2.75120 D74 -0.24384 0.00000 0.00000 0.00000 0.00000 -0.24384 D75 -0.10409 -0.00000 0.00000 -0.00000 -0.00000 -0.10409 D76 3.01146 -0.00000 0.00000 -0.00000 -0.00000 3.01146 D77 1.23211 -0.00000 0.00000 -0.00000 -0.00000 1.23211 D78 -1.93552 -0.00000 0.00000 -0.00000 -0.00000 -1.93552 D79 -2.69910 0.00000 0.00000 -0.00000 -0.00000 -2.69910 D80 0.41646 0.00000 0.00000 -0.00000 -0.00000 0.41645 D81 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D82 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 D83 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D84 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D85 -3.12844 -0.00000 0.00000 -0.00000 -0.00000 -3.12845 D86 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01318 D87 0.01331 -0.00000 0.00000 -0.00000 -0.00000 0.01331 D88 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12825 D89 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D90 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D91 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D92 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D93 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D94 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D95 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D98 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D99 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D100 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.475978D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.744 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7153 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3439 -DE/DX = 0.0 ! ! R4 R(3,20) 1.354 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9814 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3797 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3534 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3192 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3401 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4535 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2989 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3775 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1574 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0805 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0853 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5636 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4691 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4807 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4708 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5786 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3439 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4483 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3465 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0884 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3311 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4772 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3651 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3993 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3985 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3833 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0838 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3983 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0837 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3973 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4339 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0839 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0826 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9901 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1467 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9392 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8889 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2823 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.026 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6849 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0288 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5044 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6953 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8003 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3828 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7109 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9059 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6936 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2079 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9492 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.303 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4149 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.2192 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.905 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.0447 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.8791 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.9229 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7153 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.5717 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2385 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.3709 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2561 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4973 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3997 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2867 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3086 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8207 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7658 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.4777 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.1387 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.2878 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.6216 -DE/DX = 0.0 ! ! A40 A(18,19,20) 122.6018 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.8023 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.3609 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3238 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.4051 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.181 -DE/DX = 0.0 ! ! A46 A(15,21,22) 123.1549 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.6834 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.0901 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9617 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7836 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2397 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8196 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3572 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8223 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.1961 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0216 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7823 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.5119 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6551 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.833 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8329 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.384 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7831 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.788 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2838 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9282 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9283 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.984 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0877 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7999 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9047 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2954 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.818 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9243 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2577 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9816 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0205 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5755 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.1649 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5027 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8242 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.4781 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.7274 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.703 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4806 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5524 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4648 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.3137 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.016 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1638 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2941 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7382 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.3198 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.4687 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3468 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.4417 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -50.1149 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.572 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.7866 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 128.8243 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.3671 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.2742 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4791 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.1545 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0779 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9139 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.6573 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.9219 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.8741 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.2804 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.1404 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.8118 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.1774 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.2434 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.2912 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3692 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.9472 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4987 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.0793 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.6582 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.9473 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.1052 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.1839 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.1288 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.6798 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -15.4989 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.3097 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.0497 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.1417 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.1364 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.0324 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -143.0391 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.8568 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 69.8697 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.2344 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.8745 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.7891 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.6806 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.2339 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.6152 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.5903 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.2017 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.5927 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.7901 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 27.8499 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.1848 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -141.1752 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.1337 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 153.4713 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.6319 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.9711 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.964 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.544 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 70.5947 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -110.8973 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.6468 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 23.8611 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.3568 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6522 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.9946 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0143 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -179.2468 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 0.7554 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 0.7626 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -179.2353 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.9643 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0889 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0336 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.9133 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.9848 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.0026 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.0131 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.9995 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0304 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9998 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9173 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0522 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0064 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9694 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.976 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.0002 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0138 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9953 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9896 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.029 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0103 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9769 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9917 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.256769D+01 0.652642D+01 0.217698D+02 x 0.134184D+01 0.341061D+01 0.113766D+02 y -0.187800D+01 -0.477340D+01 -0.159223D+02 z -0.112500D+01 -0.285946D+01 -0.953814D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.339483D+03 0.503061D+02 0.559731D+02 aniso 0.188326D+03 0.279070D+02 0.310507D+02 xx 0.253372D+03 0.375458D+02 0.417754D+02 yx 0.315171D+01 0.467036D+00 0.519647D+00 yy 0.343870D+03 0.509562D+02 0.566964D+02 zx -0.644767D+02 -0.955446D+01 -0.106308D+02 zy 0.244642D+02 0.362523D+01 0.403361D+01 zz 0.421206D+03 0.624163D+02 0.694475D+02 ---------------------------------------------------------------------- Dipole orientation: 16 12.48661615 2.96609608 -11.66695786 9 5.94964814 -3.58668881 -15.14064866 9 14.61065362 -8.02603668 -12.90259190 8 12.47271720 -1.57808106 -8.79315048 1 11.81679197 -2.66881203 -7.44414093 7 12.84884907 -10.10190431 -5.74330530 7 12.41933005 -5.87918656 -5.91478475 7 14.30900266 -6.64485409 -7.46391966 7 15.23485735 1.73656745 -15.46085778 7 19.30564445 10.45229698 -26.15476445 6 11.60177370 -8.02054799 -4.93450542 6 14.52518174 -9.16487450 -7.33701479 6 15.69904701 -4.80108315 -8.95151145 6 13.89980331 -3.08321036 -10.37302937 6 12.53208441 -3.95390822 -12.84324149 6 9.86649249 -3.15804010 -13.14508815 6 8.37515871 -4.28636430 -14.86325479 6 9.49134466 -5.94027129 -16.73658912 6 11.64099001 -7.11791554 -16.05373296 6 12.99997788 -6.40902593 -14.05925806 6 14.67202926 -1.87759880 -12.75154873 6 14.23525762 0.79577411 -13.42594871 6 13.17024803 5.22831098 -13.88561895 6 14.65159276 4.25578366 -15.76041890 6 15.63703793 5.61649911 -17.98354731 6 15.13023339 8.18280891 -18.36978633 6 16.06715696 9.43289750 -20.46575226 6 17.54117583 8.12347905 -22.22511053 6 18.06148987 5.56055022 -21.86036782 6 17.11360731 4.32808220 -19.75658283 6 18.51745412 9.41175578 -24.39994439 1 10.06017104 -8.07213768 -3.59647983 1 15.89768054 -10.21582719 -8.42146286 1 9.13860993 -1.64142430 -11.98504067 1 8.74834464 -5.88326579 -18.65369173 1 16.39957276 -2.58025326 -13.60249261 1 12.45568441 7.12747025 -13.67564235 1 13.99350156 9.22809228 -17.02460772 1 15.66421613 11.42088330 -20.74826719 1 19.20398350 4.54626596 -23.22460745 1 17.50744636 2.34257928 -19.46051970 1 16.96419644 -5.81419483 -10.20832632 1 16.81142443 -3.61406881 -7.67916339 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.256769D+01 0.652642D+01 0.217698D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.256769D+01 0.652642D+01 0.217698D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.339483D+03 0.503061D+02 0.559731D+02 aniso 0.188326D+03 0.279070D+02 0.310507D+02 xx 0.259159D+03 0.384035D+02 0.427296D+02 yx 0.146962D+02 0.217775D+01 0.242307D+01 yy 0.382492D+03 0.566794D+02 0.630644D+02 zx -0.643716D+02 -0.953889D+01 -0.106134D+02 zy -0.511426D+02 -0.757855D+01 -0.843227D+01 zz 0.376797D+03 0.558355D+02 0.621254D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RCAM-B3LYP\6-31G(d,p)\C21H13F2 N5O1S1\JACOL\26-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check G enChk RCAM-B3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,1.7093356507,5 .2859340753,7.3060517731\F,-1.1320168574,7.8887755183,3.7675194475\F,3 .8241260482,9.7160258142,3.9255409268\O,3.1371973329,5.6819184671,4.87 71396562\H,3.382466193,5.4300439923,3.9608247618\N,5.3406428353,7.3872 201518,0.9749964259\N,4.515205652,5.9898024719,2.530328644\N,5.0045731 258,7.109604162,3.115726441\N,2.0112317279,7.54945533,8.4697993746\N,- 0.426749906,9.364338395,15.4482601405\C,4.7369777339,6.207075564,1.248 1727543\C,5.4867585577,7.928394826,2.1707409955\C,4.9297813045,7.26809 68754,4.5586407536\C,3.5237556218,6.994313631,5.0555416324\C,2.3767721 191,8.0473913582,4.9130421424\C,1.0386582284,7.5248277744,4.553913756\ C,0.0828860462,8.3550693661,4.1031553275\C,0.2759368327,9.7867626211,4 .2060364091\C,1.5519279259,10.2161773676,4.1863849965\C,2.5863648508,9 .3997756386,4.3741445839\C,3.0274857425,7.622825058,6.2871753551\C,2.2 77762662,6.933946498,7.357449143\C,1.0706922517,5.4889625061,8.8850682 35\C,1.324047508,6.746129345,9.3529903031\C,0.94034028,7.2929385659,10 .6675912008\C,0.2553404255,6.5182625568,11.6102498732\C,-0.0984432822, 7.0457966652,12.8391328929\C,0.2310763556,8.3692153066,13.1478739059\C ,0.9154474847,9.1529875669,12.2152436788\C,1.2642173083,8.6150298784,1 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